Various organ metabolite of Nymphaea minuta

Data source UNRST

Purpose of research

The aim of this experiment was to study the metabolites of various organs of Nymphaea minuta.

Materials and methods

Different from transcriptome and proteomics technology, metabolomics technology is the latest development. There are a wide variety of metabolites studied, and there are a large number of isomers and metabolites with similar molecular weights, resulting in the accurate identification of metabolites is a major difficulty and challenge. Different identification methods directly affect the reliability of metabolite identification grades, and then affect the reliability of experimental results and subsequent functional studies, which has a significant impact. Oliver Fiehn et al., an international expert in metabolomics, suggested that the classification of metabolites be included in the metabolome analysis report (Blazenovic et al., 2018). It is worth noting that there is currently an article in Cell that provides Metabolomics Standards Initiative (MSI) criteria for metabolite identification. Moreover, the definition of MSI metabolite levels is included in the method section (Contrepois et al., 2020; L et al., 2020).
There has always been a clear definition of the identification grade of metabolites in the world. As early as 2007, MSI is Chemical Analysis Working Group defined the reliability levels of four metabolite identification results (Dunn et al., 2012). Later, at the 2017 annual meeting of the Metabolomics Society in Brisbane, Australia, a new reliability level of metabolite identification was redefined (Blazenovic et al., 2018), and a new "level 0" was added, increasing from the original 4 to 5, and the higher the number, the lower the reliability level. As shown in the following picture.
Grade 0, with clear three-dimensional structure and stereochemical information. Class 1, reliable 2-D structural identification, requires at least two or more orthogonal properties (such as MS/MS spectra, retention time RT, or collision cross section (CCS) values) of a real chemical standard to be compared with the same properties of metabolites of interest analyzed under the same analytical conditions. Grades 2 or 3 are assumed annotated results, usually based on only one or two properties and relying on comparisons with data collected by different laboratories or obtained by different analytical methods, rather than direct comparisons with real chemical standards under the same analytical conditions. For example, matching MS/MS spectra from public databases such as HMDB, MoNA, MassBank, METLIN and NIST, the identification Level of metabolites is defined as Level 2. Those that cannot be identified as above are classified as level 4 unknowns.
This project adopted local self-built database and public database search database (Luo et al., 2017; Zhaobing et al., 2018). By matching with the information of metabolite retention time, molecular mass (molecular mass error within <10 ppm), secondary fragmentation spectra, collision energy and other information in the database, the structure of metabolites in biological samples was identified, and the identification results were strictly checked and confirmed manually. The identification Level is Level 2 and above.
NEG (Negative lon Mode)
ID rt(min) m/z Name adduct Formula INCHIKEY SMLES Superclass Class Subclass KEGG score root1 root2 root3 root4 root5 root6 leaf1 leaf2 leaf3 leaf4 leaf5 leaf6 flower1 flower2 flower3 flower4 flower5 flower6 fruit1 fruit2 fruit3 fruit4 fruit5 fruit6 QC_1 QC_2 QC_3
NEG_10004 10.179 353.18701 Humantenine [M-H]- C21H26N2O3 SJKRPUOXUNOPOP-UHFFFAOYNA-N O=C1N(OC)C=2C=CC=CC2C13CC4N(C)CC(=CC)C5CC3OCC54 0.746 71506.1959639768 73049.890467666 75597.7740322 74107.4597583526 77706.2420657458 77786.4467990828 149792.704189999 147646.426671669 149339.399633562 149708.400326892 154996.560849361 152330.88776382 69960.8527885612 72060.6046151749 69776.9884548671 72167.275630921 75270.3052464884 74737.9611704927 58656.8643575169 59805.3239305124 58266.7355904216 59468.4353631178 59681.1857819334 62768.0347823061 92086.7590036663 92088.7194535537 89726.1385068692
NEG_10115 4.745 355.11731 4,6,7-Trihydroxy-5-methoxy-1,8,8,9-tetramethyl-8,9-dihydro-3H-phenaleno[1,2-b]furan-3-one [M-H]- C20H20O6 KMPAOJFBQSXEAI-UHFFFAOYSA-N COC1=C(O)C2=C3C(=C(C)C=C(O)C3=C1O)C4=C(C2=O)C(C)(C)C(C)O4 Benzenoids Phenalenes Phenalenones 0.733 196.781720331455 438.012873737703 331.870901749142 226.974510911725 490.274386164046 360.662665665198 25112.4730772299 23691.4703460869 24135.2474627106 24602.133614142 26026.1656975556 25156.2774211352 4583.83639723031 4967.37594462413 4795.35358244972 5299.35134575139 5703.01668421431 5252.06064005597 710.707528606984 711.907309107558 853.180547971643 792.996213342349 1456.31743321294 1351.31982889948 7942.00000146688 7989.03076866665 7873.24363541879
NEG_10133 11.633 355.22656 Ilicicolin B [M-H]- C23H32O3 QAPOXOGEDXIOHD-VZRGJMDUSA-N CC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C=C(C)C(=C1O)C=O Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.709 744.63611411445 495.937122933679 452.288590929155 329.839826311139 362.885601835043 226.186663218959 409379.328070486 416251.959360109 415815.653120069 412236.568569172 424168.349745222 424334.306218038 176209.671246601 179337.540451396 180775.046556214 172492.277496472 177272.309825852 192132.125526029 155036.41112277 142278.702972061 136886.354940216 142977.922427382 135183.038811513 148309.367710702 211536.078874057 209878.868760278 209878.571669101
NEG_10149 12.744 355.31851 2-Hydroxydocosanoic acid [M-H]- C22H44O3 RPGJJWLCCOPDAZ-UHFFFAOYSA-N O=C(O)C(O)CCCCCCCCCCCCCCCCCCCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.877 624.255433694912 779.064020633477 43.2858069346111 781.120571154595 526.308496875622 533.222469496173 1711.45397897684 1285.25580755944 1526.3614726099 1516.60197221413 1481.56334407059 1611.85972106882 2850.68844702698 4060.89570175618 5182.82142231177 4691.83248550757 4497.55517585498 4045.15246931306 3322.22646485076 4053.34353878836 3979.63635311625 3914.94898694349 3576.4175062686 4127.85785576987 3343.16020167747 3516.62666817728 3342.52469049806
NEG_10300 8.301 357.26297 Dinoprost [M-H]1- C20H34O5 PXGPLTODNUVGFL-YNNPMVKQSA-N CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Eicosanoids 0.795 135.151346146155 49.1117361173783 84.2895066402453 100.45820712278 108.609558832288 46.302935825876 161612.595735624 159966.430311443 167182.575090165 164120.33904303 175013.723283769 169655.012761187 5956.50574591803 4084.05865294692 6759.99937071813 4887.71097893516 5050.32101929488 7565.71954565598 488.283629880352 4484.30759224169 5890.71179777659 4006.91823965957 4721.59567246131 4038.89608916736 29930.999994419 29640.6714868686 30097.1554390472
NEG_1035 1.022 153.01857 Patulin [M-H]- C7H6O4 ZRWPUFFVAOMMNM-UHFFFAOYSA-N OC1OCC=C2OC(=O)C=C12 Organoheterocyclic compounds Pyrans C16748 0.719 582.429465369085 2256.90365435206 1911.68842595692 1542.72692871798 3752.66717764305 3879.69243942423 13984.8500066694 14604.9186165146 12755.8365942189 14690.783319614 13420.7857879297 15038.13202083 120669.414792952 110824.170182922 122635.426383161 128963.627523316 126010.611192582 148367.917498835 109934.809270773 104104.734669283 106147.400584583 109222.897770384 96191.9767534835 117865.019323018 58537.6872515336 58537.2422210558 59172.3417725991
NEG_10385 11.486 359.07422 Jaceidin [M-H]- C18H16O8 XUWTZJRCCPNNJR-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C2=C(OC)C(=O)C3=C(O)C(=C(O)C=C3O2)OC Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 0.73 901.265809925912 925.789622756983 387.12533366811 723.789819444374 410.303328961463 374.27712083778 24579.2247953821 29084.8169598479 32770.2686377912 36944.7337946311 35058.4229489869 34441.542436871 164.872419064203 183.828655195238 294.938784409869 157.855310984136 131.516767519681 132.049423545404 458.262440957603 219.165744422632 255.962130882885 314.320476775758 211.425355339432 136.700519135211 6523.49214117746 6545.7519424469 6775.15894248399
NEG_10396 7.067 359.07681 Irigenin [M-H]- C18H16O8 TUGWPJJTQNLKCL-UHFFFAOYSA-N COC1=C(OC)C(=CC(=C1)C2=COC3=CC(=C(OC)C(=C3C2=O)O)O)O Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids C17957 0.87 40156.2068974855 10474.2193902857 5993.04106727523 3872.43399981704 3054.92981520386 2622.00289323487 11087189.9912514 10983150.0620481 10645024.561571 10737865.3850307 10804711.6259647 10736418.3256708 4620.58659004438 3991.19537484949 2546.68036127902 2724.75474120578 4241.72280677216 2209.70814404505 26524.2728731323 8140.73614845895 5654.32225097098 4491.08006065088 4382.64413260645 3467.96557859062 3338399.94768055 3338358.32591125 3280362.13108957
NEG_1041 4.252 153.01917 3,4-Dihydroxybenzoic acid [M-H]- C7H6O4 YQUVCSBJEUQKSH-UHFFFAOYSA-N OC(=O)C1=CC=C(O)C(=C1)O Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives C00230 0.724 47496.5860475044 49733.653890859 44415.9827506611 54433.8244055327 48917.7031296294 53148.3128045704 34156.4451151595 39068.7193450797 43589.7507507881 36884.6662023134 38913.7707518249 41397.3288175785 13813.3055761362 10016.4319743274 14482.5111288968 14411.5840257855 12701.8058319973 12107.6244349842 56517.9096974005 59000.1933510879 60228.1095532513 57086.3629162519 62190.0151524256 58767.7145783643 34584.9999919268 34237.8166847456 34882.3286918233
NEG_1045 1.419 153.01936 2,5-Dihydroxybenzoic acid [M-H]- C7H6O4 WXTMDXOMEHJXQO-UHFFFAOYSA-N OC(=O)C1=CC(=CC=C1O)O Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives C00628 0.862 16249.6813924529 24515.5068077281 11559.8448661162 24100.384663918 15342.5548864785 24040.5786243737 41466.6738411838 41262.6744209523 40379.1673728673 43621.6015291513 45352.391770842 46220.6238299991 1974.56542243368 3266.5450974207 3577.37196888534 4776.13565330502 1416.07211152337 4446.17837578295 10528.5346469314 4572.89470637744 2701.34368346322 9125.32832080313 4907.60941579165 9823.79892120799 23857.1918936789 26142.4153251888 26143.6053631743
NEG_1055 2.869 153.05598 Hydroxytyrosol [M-H]- C8H10O3 JUUBCHWRXWPFFH-UHFFFAOYSA-N OCCC1=CC=C(O)C(=C1)O Benzenoids Phenols Tyrosols and derivatives 0.834 1180.44042933286 617.810631900656 1645.51578770244 1161.14977830822 1710.2929322508 1029.23640871398 33507.1832328043 34580.7715042056 35297.0365803442 36240.6290896814 38057.1839861582 35246.1309188565 284.779168219969 368.811124035818 413.897915833818 279.670764695479 502.892063922378 197.715172622868 889.979870974541 350.162733567083 385.742853411314 369.904302944991 889.630077670615 637.458486030101 11419.3068754775 12292.03636956 11407.0301083842
NEG_10580 5.677 361.16568 Secoisolariciresinol [M-H]- C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N COC1=CC(=CC=C1O)CC(CO)C(CO)CC2=CC=C(O)C(=C2)OC Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans C18167 0.868 54215.134915992 54642.6557703154 55921.4726800501 57653.0966698084 59655.6757162502 61855.4217241111 87488.6424208548 84162.6618884927 84805.2524568464 93561.0140990164 88672.3670141896 92794.015226339 43636.0131918131 44032.6068877717 42876.2426596028 40162.0869610209 44835.4153204014 30342.8833620081 19002.5163976848 18700.6301799367 20578.6774957194 22770.0417080609 22801.5335099518 19256.8833842711 49875.328766858 48375.6586755319 49867.6528707021
NEG_10603 12.372 361.27194 2-Methoxy-6-pentadecylbenzoic acid [M-H]- C23H38O3 AFDSGPNKWBGVCV-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1=CC=CC(=C1C(O)=O)OC Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 0.703 54860.0448239013 58976.2882237248 64673.8473461265 48599.544083351 58113.9116338295 52589.0410642703 399369.586751 437878.091217311 376944.192205405 426551.900013219 438904.523761725 446367.798325732 394781.888878191 341558.582023691 397763.204703058 343408.64327827 416889.693808572 378102.516922041 454657.826210836 468556.354516329 449374.434216713 459444.077932923 446583.674560379 502785.239086761 305893.622390419 315893.966526676 315488.524216419
NEG_1063 0.646 154.06186 Histidine [M-H]- C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N NC(CC1=CN=C[NH]1)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C00135 0.866 205167.677836139 205481.96685232 199504.248761584 207015.205386336 196213.90394481 206692.036070185 157556.096337405 156351.586412229 156366.86307363 159900.864813201 155858.901823392 157212.178001762 366397.595183275 358453.067573279 343656.849027792 355718.410693505 335977.240935953 352065.636491391 281888.188828584 276123.569239649 276050.315068136 285801.361148889 271973.24108021 281174.985817525 244035.119940463 247771.63653599 245155.000044874
NEG_10862 14.034 365.34097 Nervonic acid [M-H]- C24H46O2 GWHCXVQVJPWHRF-KTKRTIGZSA-N CCCCCCCCC=CCCCCCCCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C08323 0.861 21455.2216027459 23030.2576528534 20181.1652771416 21403.5104403427 23365.1966698197 22802.8790323001 2148.0194849105 1997.06832269124 1922.16457181301 1627.52819711787 1812.7364455568 2099.52708368033 92470.6108112835 97558.9291020919 99747.0581704959 106810.52821272 105437.950793392 101200.79977581 92037.7384873647 99971.9792169789 93298.7223649675 93598.0274648529 101241.041500107 108028.563811966 49200.8453111423 48388.449530415 48353.1705209851
NEG_1091 0.803 156.06635 1-Acetylproline [M-H]- C7H11NO3 GNMSLDIYJOSUSW-UHFFFAOYSA-N CC(=O)N1CCCC1C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.851 81734.4302419721 86965.1766400334 103486.533615549 79144.3146462237 78914.6846257677 74579.6160923325 56063.1391222528 55407.8051023855 53527.6068521681 51217.0575386042 55494.7674938243 57314.9875057066 414711.652942743 397182.011152855 347529.026667966 357589.880759107 351111.895274 344260.983746748 181245.943669401 179667.564043532 177240.663848608 175227.613806222 197355.280525117 171254.252438577 161611.183572014 161613.373645959 165178.796462313
NEG_10951 9.128 367.16364 Mitraphylline [M-H]- C21H24N2O4 JMIAZDVHNCCPDM-UHFFFAOYNA-N O=C(OC)C1=COC(C)C2CN3CCC4(C(O)=NC=5C=CC=CC54)C3CC12 0.703 14759.6459469944 15678.4140064659 18026.2061054198 17334.8632675615 16338.785832589 17284.4000502524 19730.6059286952 17149.4270902772 18729.4716679254 18711.6475948495 19722.6671941707 18500.8253181406 4952.65912520158 3177.73150923347 4539.4109373573 6043.47634328238 2957.49653412451 3357.60621820126 4100.02748043185 4383.49881645002 3792.20626246265 3918.84844554593 4050.11681163931 3952.1420281677 11504.1460442616 11419.2406395907 11418.9052845915
NEG_10952 8.823 367.16428 Dehydroepiandrosterone sulfate [M-H]- C19H28O5S CZWCKYRVOZZJNM-USOAJAOKSA-N CC12CCC3C(CC=C4CC(CCC34C)O[S](O)(=O)=O)C1CCC2=O Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids C04555 0.717 27720.2405157949 29549.4051033755 30373.3390931382 31960.1025670426 30705.2669361895 32373.1492026388 305199.223438294 294421.760100971 305143.043395018 297745.217399515 294797.500089589 292801.548440918 28797.8416485154 28667.4475439707 27592.0692545352 28210.8153112161 29423.8633226963 29827.4845129871 19025.1270758915 12850.1818798461 11044.4437386894 13015.6069290479 13142.0953536465 12738.3107350776 97143.4515048661 97143.1844478107 96178.2826757744
NEG_10993 11.975 367.35681 Tetracosanoic acid [M-H]- C24H48O2 QZZGJDVWLFXDLK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C08320 0.848 495968.495930031 45060.5135338856 429874.807883304 48124.6739448387 314706.391526407 188821.604716257 136621.626524387 105186.806040344 11424.983142008 5266.12128400849 38616.9328416086 33397.3897921831 339341.397301247 349792.179855428 2441.62290411464 17419.0413842849 47368.0047420261 494741.612297861 126072.865383925 81606.9079236367 1792933.63447113 113426.536285412 1814692.17427327 168580.739330142 1611.10366188561 197.203720489405 1658.65789278737
NEG_11090 11.635 369.20557 Cylindrol B [M-H]- C23H30O4 AQCKKGIVKOHRLM-HBFAXEOFSA-N CC1CCC(=O)C(C)C1(C)C=CC(C)=CCC2=C(O)C=C(C)C(=C2O)C=O Organic oxygen compounds Organooxygen compounds Carbonyl compounds 0.707 584.956740632256 682.407122145146 413.861630779526 494.014792523191 442.620639371394 269.357576023929 17115.163053772 17352.401003135 15318.4114359152 16150.8887324171 14957.0897861102 17249.1030755722 9608.77722569047 6999.44312290339 9260.75391751918 6789.37828122128 8907.53857852539 7326.90612884422 6379.84218709744 6295.68235535266 5034.81533747017 5717.15965498976 5431.68312551289 6097.8387709536 8016.58104176437 8022.88028682205 8163.70524327421
NEG_11101 11.958 369.29926 FA 22:1;2O [M-H]- C22H42O4 UBHSEJBILMDXFU-UHFFFAOYSA-N O=C(O)CCCCCCCC(O)CCCC=CCCCCC(O)CCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.843 4582.67837873736 5547.61914260111 6806.12802520201 6756.20299397348 8276.37652341675 7003.06207932545 5867.5778144464 3235.91470112834 4290.23297691238 3271.56227250168 4338.04718513884 4209.25752378803 13061.2022582869 7972.52660951397 11750.1700283616 14324.6651100234 11998.8267091279 13061.3506977636 14394.0481403937 13338.5013866259 13090.7981608703 12523.0068262685 17483.3261686705 12609.5594342516 6533.45833005443 6591.48802414278 7638.27048326598
NEG_11106 13.248 369.33795 FA 23:0;2O [M-H]- C23H46O3 JZWLIRVAYJRWLN-UHFFFAOYSA-N O=C(O)C(O)CCCCCCCCCCCCCCCCCCCCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.862 18065.629816716 18049.5976822131 19741.1491386938 18912.5500569022 17993.0803183799 18674.8604442998 13894.4708799171 12276.8423986435 11096.7110353726 11162.4469969414 11675.3889303445 12049.195805327 31172.8988248008 31137.7257077726 32147.4198813411 32139.8486878072 32507.8801119337 33341.8328934559 89367.5461844378 93103.056906206 87803.7103127964 98277.2700753402 97849.6406176013 99520.0027728674 46011.405405348 45524.3485238033 45521.7569067296
NEG_11164 4.039 371.09647 (2S,3S,4S,5R,6R)-6-(3-benzoyloxy-2-hydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid [M-H]- C16H20O10 DLZMKPZOEYKXHQ-MQCRQNCBSA-N OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)C2=CC=CC=C2 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.866 113811.424663015 106681.573335251 112298.409618648 114544.154855823 113851.600572688 120599.470383638 11318.3673397298 12604.3360492972 10190.7646757305 12030.0096123462 12376.9610868176 11404.6522229913 47828.6279438888 47435.173307861 45916.1533174471 48053.468550345 46890.387947337 49310.1114505441 16906.9980445093 17125.0454424556 18494.1444247382 18021.2931889888 19415.6133718802 18791.1271610334 62244.1306755013 62245.3856025693 61415.423496034
NEG_11296 7.859 373.09134 Skullcapflavone II [M-H]- C19H18O8 GMQFOKBGMKVUQZ-UHFFFAOYSA-N COC1=C(C(=CC=C1)O)C2=CC(=O)C3=C(O)C(=C(OC)C(=C3O2)OC)OC Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids C10183 0.872 950.201476946613 698.027960357007 674.530566283032 539.807160103266 595.089750442144 568.513163815351 95427.4558901881 95767.8686283825 92007.9046026876 90137.8242295316 92353.7609371704 90292.7834019815 374.454489672407 315.864242851853 371.147223200694 289.835730286441 812.482680244233 331.86525485655 462.952970873403 332.287665293025 358.844841105978 534.647618409335 655.234165123336 257.784585126903 27493.3751310916 26804.3712680556 27495.9140538663
NEG_11325 6.286 373.18579 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid [M-H]- C18H30O8 GJZJZRWFRZFTEE-ARJAWSKDSA-N CCC=CCC1C(CCC1OC2OC(CO)C(O)C(O)C2O)CC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 0.822 56960.4991671073 56268.4300622725 56639.1334490651 58355.446849812 58452.9339402427 59844.722671661 23529.3910594841 21530.2515256048 20213.4864156351 21326.6436760904 20206.7000378645 20089.1106705906 9850.87847951063 8856.2671219939 8016.62243367427 8403.39327935233 8771.97661750271 8926.01332792832 9186.43096631811 9334.75902537535 9462.75529480376 10007.2462170791 9358.95609707763 10590.4460463907 23275.174225271 24452.6047417687 23263.7976618095
NEG_11347 11.982 373.2381 2-Hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-pentylbenzoic acid [M-H]- C23H34O4 ONMLNUSSUHTGJO-UHFFFAOYSA-N CCCCCC1=C(C(O)=O)C(=C(CC=C(C)C)C(=C1CC=C(C)C)OC)O Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 0.784 649.155340999264 860.361574158197 528.095310090942 3040.83476356538 761.659398824823 469.170813203378 38171.2709803194 36213.8910910424 36036.7718464069 41655.113944235 36827.8936575528 32180.1011382548 17601.0520462636 15948.3059424321 16794.4512572787 13070.3485554839 15540.3301044003 17723.806500205 37984.2099975534 38348.0983431968 31652.073088891 34930.0652960592 34192.3313299745 39921.5299148836 27731.3444896406 27464.5049131222 27731.6484530662
NEG_11356 13.001 373.27222 Ginkgolic acid C17-1 [M-H]- C24H38O3 MBYNDKVOZOAOIS-FPLPWBNLSA-N CCCCCC/C=C\\CCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O 0.769 3585.78314505213 2917.76261100826 3611.19170781578 3339.50074311557 3519.05486265505 3424.86467196131 3412.06348281519 3086.92828558901 3167.4716544786 3184.23532526081 3406.57822562305 3178.41381956198 31154.3604249705 32060.1299589392 31378.2967537643 31924.9118824411 30020.1121598253 28741.5660152923 2200.49321314925 2634.7811602618 2841.3782639179 2474.27740629688 2291.8914587817 2718.52574591691 11444.062799311 12180.9173841753 11438.0036968466
NEG_11478 11.386 375.28842 Lithocholic acid 閿涘湢CA閿?[M-H]- C24H40O3 SMEROWZSTRWXGI-UOGOSWAHSA-N C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives 0.774 29.8695834306485 113.317284849699 32.7459159678557 81.2269118484443 88.9996514646838 54.30167300469 45400.8064595203 36214.4176517073 36993.8400159127 37139.9277978527 39042.2049598557 38435.0201346971 13894.185176322 13704.3334288717 13791.5167285088 14165.7116701976 14037.0545535462 13979.3910879196 14768.605295761 14328.8902615655 13513.3577683914 15003.742548171 14857.5053868707 14644.4030121502 14727.3844773011 15087.4047455069 14726.6525111451
NEG_1158 5.616 161.02444 Umbelliferone [M-H]- C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N OC1=CC2=C(C=C1)C=CC(=O)O2 Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins C09315 0.859 23763.8600889169 23302.8536860892 24711.9250556232 25405.7490573466 27075.9002425153 25819.6855292601 4969.77376429477 3599.90109807658 4741.03998081043 3364.65454485829 3533.90878673017 3908.38726103267 638.972906474495 771.013607784092 499.362546398624 351.205826152341 594.73248913137 364.025922479455 776.197844832834 965.328658335089 717.748454893299 1039.22885520839 353.122262530063 685.949373256795 5239.51734449241 5113.66999467749 5112.49865993989
NEG_1169 0.663 161.04497 Meglutol [M-H]- C6H10O5 NPOAOTPXWNWTSH-UHFFFAOYSA-N CC(O)(CC(O)=O)CC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C03761 0.915 216658.49101815 226310.72234613 229114.862512307 225670.226877276 228520.467929069 225416.222602711 405012.996362992 395012.512538463 398631.592326189 399858.099743321 411912.420093412 407115.550485882 556228.559103232 566630.834407178 539931.405943124 559953.429161328 560018.92140777 537959.887376407 496941.441627869 496106.414096231 485456.677244864 503899.548675741 505052.920907117 510048.737059001 403968.977209088 404835.502297501 405728.620795458
NEG_11706 5.933 379.16425 (Z)-3-(4-Hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide [M-H]- C22H24N2O4 PYVBFDCHJDMSMM-MFUUIURDSA-N OC1=CC=C(C=C1)C=CC(O)=NCCCCN=C(O)C=CC2=CC=C(O)C=C2 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 0.91 8559.27678556917 11505.8222522021 11828.6955828592 12579.4188536985 11018.7991958379 12676.6145881907 1977.54470399682 2449.07144446813 1646.61460334841 1269.96071407679 2619.52497847707 1670.58484608789 8857137.25681157 8786292.56921039 8814034.94649533 8715999.06318532 9060307.37826636 8841030.35088116 81723.5094812463 83311.1347687078 79460.6397247909 81370.8382871286 84846.7279245 85326.6558086166 2224774.35928049 2224915.9311465 2191923.41089158
NEG_11804 0.659 381.10059 Theophylline [2M-2H+Na]- C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N CN1C(=O)N(C)C2=C(N=C[NH]2)C1=O Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives C07130 0.702 20321.8088766302 21763.3489937808 19209.4207654925 21424.9740963405 22752.2691128734 23115.8161027155 19607.4442784657 18032.2818547462 19496.7370814915 22357.4248476711 20964.1057208077 21647.4764902651 140805.158393212 138383.153763182 133911.585612873 140718.310350634 132190.655331686 143497.429732638 109466.539348611 113399.568271739 97449.9893840425 104423.22919983 101838.358288695 101494.693595214 59781.2495978573 61925.6320038926 59780.3498416985
NEG_11850 13.07 381.37177 Pentacosanoic acid [M-H]- C25H50O2 MWMPEAHGUXCSMY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.85 53739.3791327222 29750.6961709227 31542.646176327 31613.9875820723 32554.039820152 30719.6048986386 80783.7220298176 5769.91855149321 4795.71933563109 4254.43705342031 4729.93184269247 4783.12715649991 31335.6791121597 29477.580899113 28805.293631832 29921.3326765945 26101.062812343 27130.7602407258 61783.0270513542 104628.827341363 108241.166758133 100969.743129822 104667.881561045 98107.5491719811 1178.53167180331 835.033042178327 1174.69492302308
NEG_1192 4.088 163.03937 Phenylpyruvic acid [M-H]- C9H8O3 BTNMPGBKDVTSJY-UHFFFAOYSA-N OC(=O)C(=O)CC1=CC=CC=C1 Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives C00166 0.921 685.337852084425 840.076913815135 547.214904003667 1269.55195629007 1155.28187257232 1166.33132302913 378739.293346063 371993.975829697 372791.59847259 380201.621822697 373749.203133449 379820.743144686 132121.678182727 127305.497692342 128837.947668383 134801.299198287 133845.010146996 134224.436215417 116135.692168122 119612.199135958 116062.130831879 123398.122770825 123261.280738752 122943.400040712 160144.399827028 157284.681531975 160146.030584949
NEG_1193 3.11 163.03947 4-Hydroxycinnamic acid [M-H]- C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N OC(=O)C=CC1=CC=C(O)C=C1 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives C00811 0.851 244.867379402467 791.996092341106 149.151573138196 1124.85049239217 273.705140594631 252.908777190873 14830.8180391578 16130.9938386177 17244.886291737 25435.0275980713 15561.3225061708 27506.0550689976 14317.2417409902 14461.5290132297 15969.2444284382 17826.2779537854 20600.1405179815 22293.0624029243 5093.35735303065 5591.65827489116 7864.42786963411 7334.814384331 6584.75598596946 1238.01246309806 5387.54656365909 4150.6645913065 4025.44757598259
NEG_11958 13.274 383.35077 FA 24:0;2O [M-H]- C24H48O3 MSUOLNSQHLHDAS-UHFFFAOYSA-N O=C(O)C(O)CCCCCCCCCCCCCCCCCCCCCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.742 4301.2729592221 1861.90658174755 1138.03683127696 2050.73026726072 4635.14445297432 7241.0390495018 6003.29472041075 4226.29002352756 3071.49187909885 2969.0776820354 3018.49026075033 2727.00017829235 11314.1722077333 11747.0367779324 11305.1879056331 10716.5290636003 11177.4172459426 11546.7062801759 7784.55339831083 9842.08896843774 9949.8000859867 10785.3967397969 11116.3240936004 9748.79837695442 6882.45054687102 6524.9413394833 6525.91891899528
NEG_12027 4.314 385.11258 Sinapoylhexoside [M-H]- C17H22O10 XRKBRPFTFKKHEF-UHFFFAOYSA-N COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2OC(CO)C(O)C(O)C2O Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 0.789 538.2236061323 722.460162482399 588.796181995859 825.739572188547 718.154634707081 837.107195800636 68002.8790395566 66580.7970782165 65700.940092689 67226.5394068146 67390.6523119448 69010.2279535103 1878.58135085519 2928.50905659786 1458.6081380959 2773.69015093393 1308.2633756017 2100.20586452383 323.67514123718 1023.91855891556 474.042756200031 838.279819310841 374.942722947564 309.780533664418 22679.8424811741 22273.1172669773 22271.9902055891
NEG_1213 1.669 164.07239 Phenylalanine [M-H]- C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N NC(CC1=CC=CC=C1)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C00079 0.871 50025.3440305824 52944.7508240594 47770.8004178764 46706.3612814133 42606.6136979137 48191.0924732994 124395.022316905 127161.953841444 125160.105588381 116899.828302248 110142.402412101 125170.37622022 347338.835901199 381198.98899095 356470.550372854 357399.522543293 383794.118963047 348750.180535234 240804.754728471 264579.61569548 234676.604063098 251184.519394411 264409.405360747 274341.047513758 196786.404209082 196806.938869081 195405.494437653
NEG_12163 3.902 387.16635 12:4+3O Fatty acyl hexoside [M-H]- C18H28O9 JFDNMLUPLXZXGV-UHFFFAOYSA-N OCC1OC(OCCC=CCC2C(CCC2=O)CC(O)=O)C(O)C(O)C1O Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 0.718 3372.63765547937 2980.39063704618 2611.84640688274 4738.6929331749 5504.92148421786 3911.89448849318 1154.43046392074 1829.04995324188 1366.01860626638 1236.65760043117 1265.08175598178 1270.83469965727 35781.0080766189 33649.0126851069 33240.3364031023 31957.1307972212 32795.5641007603 33352.814777309 35206.6347146372 30855.3676665022 39280.47705547 36722.4521903067 36900.022746485 35059.4046292872 15701.9374261213 16555.266709749 15707.9062841572
NEG_12170 8.401 387.17972 Mycophenolic acid IV [M-H]- C22H28O6 NEGCNVRPGPHOAR-CCLLZULESA-N COC1=C(C)C2=C(C(=C1CC=C(C)CCC=C(C)CCC(O)=O)O)C(=O)OC2 Lipids and lipid-like molecules Prenol lipids Terpene lactones 0.733 1266.30028326082 1168.93674494959 1258.76883130338 1365.14542914958 1395.09330594632 839.542799039452 6744.77923478978 2672.55778436691 3381.38889537831 7645.42374715944 3175.61945356643 2302.23800459099 77257.6957119015 80179.7471075254 83275.0979833465 84922.415786723 89210.6302838039 90052.667605363 2632.55974708211 3099.48844884205 3550.44581883614 1821.39783589186 1993.99338137624 1221.4539418602 22179.0000078734 22631.8192919243 21975.0862196814
NEG_12324 9.809 389.23273 Periplogenin [M-H]- C23H34O5 QJPCKAJTLHDNCS-FBAXFMHRSA-N C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O 0.712 153.232246471075 228.276382766421 311.164971965408 166.51589053005 213.595126371024 81.5845690167899 912.469959318903 812.081335556551 576.33030803467 796.327409023937 411.228640035728 746.673216662032 562.52000301759 491.49605049063 626.005588642774 563.479654693686 842.339207603976 749.522001888257 8002.03535543342 7709.03158849324 6401.71235051762 8158.06395626546 7810.47470859876 6847.09159315582 2739.72877159126 2789.0149803662 2788.88905222614
NEG_1244 1.295 166.05 Pyridoxal [M-H]- C8H9NO3 RADKZDMFGJYCBB-UHFFFAOYSA-N CC1=C(O)C(=C(CO)C=N1)C=O Organoheterocyclic compounds Pyridines and derivatives Pyridine carboxaldehydes C00250 0.85 7900.82923838453 6401.8026866137 8151.55186160577 3110.09386046408 3404.16610877291 15342.0010945567 32321.1895308731 60911.565628439 53003.2354640652 48343.4631653074 56140.5574022522 48186.1394994042 22077.7212795601 17686.4042183178 22298.0167015607 31800.2261984184 17927.7056934232 4440.37793163441 24066.1890798478 17122.7720955866 9479.09489798408 11664.3634821812 6518.71937471956 15913.1923850001 36068.9999165135 31791.1694115343 38318.4858957945
NEG_12492 10.301 391.28226 Deoxycholic acid [M-H]- C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N CC(CCC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives C04483 0.84 2616.66655420339 2275.69292133428 3054.32892333819 2717.25753664856 2205.160930804 2543.60641064786 14357.6677126252 14623.4601831629 13879.001379492 13724.701819874 14732.8043024939 13986.2785450881 13487.8686097737 13277.7284316494 12961.2472639638 14431.2014499426 14874.5937831843 14014.0701285378 8128.98527542648 8053.01704966068 8383.12586192794 8768.35750223343 9408.86589678468 8261.7608269739 8746.45072036194 8747.61677584308 8865.84928479234
NEG_12608 10.672 393.17218 Triamcinolone [M-H]- C21H27FO6 GFNANZIMVAIWHM-OBYCQNJPSA-N C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 0.747 74500.1291194798 68158.3728350191 75770.7346779622 72129.1631475681 78965.9983258879 71797.6491888753 46380.283074516 40761.3347054081 40807.5808982188 43716.5028335744 42866.7093879179 40344.5965399031 37853.0264673336 39342.8402661907 37520.893808917 38717.2637850155 42164.602471762 36341.604673554 37032.0564708167 41018.2942948469 41040.1000752305 41241.6595224657 45738.7623395657 38265.0356332778 47321.15580004 47813.78328037 47320.5221404554
NEG_12639 12.37 393.37115 FA 26:1 [M-H]- C26H50O2 ALQCJXNGZHBRNR-UHFFFAOYSA-N O=C(O)CCCCCCCCCCCCCC=CCCCCCCCCCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.826 5220.31530142806 1649.9547482132 405.800780457818 2488.66097861163 3295.72165669781 720.599001269485 13504.5337876655 9.77426697684195 71.2241540782211 164.052164324254 44.5159974548173 111.97347970795 1826.70931432463 10866.5009613556 75099.9836741127 110103.234222046 45224.4192093978 10103.7644632887 28509.6230346138 27133.3783997407 26219.472874139 17669.7215619594 25737.8773662691 12668.7543232109 95.8638008561356 140.231115375294 99.235412083495
NEG_1265 5.073 167.03371 Orsellinic acid [M-H]- C8H8O4 AMKYESDOVDKZKV-UHFFFAOYSA-N CC1=C(C(O)=O)C(=CC(=C1)O)O Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives C01839 0.858 80913.0709458605 83927.5484788198 85143.5869173533 86889.1357789189 89019.2516048434 89717.8948788657 32449.8459426682 34550.2177677968 37407.1288238218 34382.3780501997 35120.922924359 31882.9492136684 12927.3048983749 12701.5814605913 12071.2993486099 12798.2524417798 12806.8784833524 11766.5316539017 9362.24827031542 9265.44241880864 10472.7608401351 11020.1882555128 8729.45222491432 8267.18242776162 23466.8250585066 22332.0743029651 23468.5549044394
NEG_1266 4.597 167.03404 4-Methoxysalicylic acid [M-H]- C8H8O4 MRIXVKKOHPQOFK-UHFFFAOYSA-N COC1=CC(=C(C=C1)C(O)=O)O Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 0.789 863.160018952321 1257.3628401936 2555.40652485717 3468.53668045225 1124.03828627265 602.430890384612 21054.5208964466 9098.3227409768 25100.6897125889 63905.4386603759 29112.5584707986 69066.8166829367 4415.55675473636 4350.74846563166 5480.43950852539 4724.29029640118 12639.805708219 5864.18642958872 22035.7086436902 13522.1588404535 16180.0169952411 26532.3167265068 23248.5701851269 26433.6409670132 11045.8151432388 11043.9231795937 8039.02000513142
NEG_1267 3.454 167.03406 Vanillic acid [M-H]- C8H8O4 WKOLLVMJNQIZCI-UHFFFAOYSA-N COC1=CC(=CC=C1O)C(O)=O Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives C06672 0.921 13904.3986256042 14626.4659715703 9076.15580816384 12392.739804811 11457.5518497562 14354.2609275356 58161.9664494859 56879.1933985044 56653.3033987002 58439.5357856166 58288.0544203493 61449.4051422049 106843.467483986 103967.074097609 106699.853452263 107523.612778101 108663.844601316 111802.89175711 84133.7784082242 84234.2483276509 83357.4174392245 85749.8919769729 88830.8893947885 87430.7239286256 62677.3013040471 63233.2882117081 62532.0495632222
NEG_12724 7.714 395.15054 gamma-Mangostin [M-H]- C23H24O6 VEZXFTKZUMARDU-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=C2OC3=CC(=C(O)C(=C3C(=O)C2=C1O)CC=C(C)C)O Organoheterocyclic compounds Benzopyrans 1-benzopyrans 0.711 4096.74293714852 4154.13102212546 4518.51183053041 4178.1179442146 4141.11287156027 4411.66417739391 29212.8119421797 29174.6464711399 31374.9953998863 31007.6801829078 32479.4628215091 32820.5922908086 7603.41288599712 9203.64550135279 10317.3600328479 11482.446888372 9618.88711148803 10785.8087437241 1706.24349677983 1609.60844501584 1695.51113575468 1967.58768799568 1813.56990741847 1869.49126515074 9320.49750059922 9321.77675682497 8785.17564639404
NEG_1278 0.694 167.03613 Homogentisic acid [M-H]- C8H8O4 IGMNYECMUMZDDF-UHFFFAOYSA-N OC(=O)CC1=CC(=CC=C1O)O Benzenoids Benzene and substituted derivatives Phenylacetic acids C00544 0.723 16856.6027716593 16739.1945771048 7609.59919325019 10852.0073053091 16585.8385835117 17644.1633921283 39424.6256374902 41083.8723294334 41251.3563703396 44065.1558792164 43332.7649798129 42917.0917508013 34574.9984317792 31241.5719003482 33276.5071196361 32800.5602589886 34824.2317499421 32996.0814076229 29851.877962178 22669.6415714181 24132.9952742946 38456.3847982757 24818.6120051757 37425.5224910773 29653.2907726985 29309.3572600876 29302.7660876205
NEG_1302 1.358 168.06725 Pyridoxine [M-H]- C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N CC1=NC=C(CO)C(=C1O)CO Organoheterocyclic compounds Pyridines and derivatives Pyridoxines C00314 0.738 13601.0937975556 14008.3210298873 6357.71836596219 10139.1558126382 16297.5306978826 16811.9359485007 83825.1131664221 80735.2206239301 84561.2124592465 85932.4285735461 89918.6880194247 84354.4699077256 59062.0357895007 49626.857320523 47390.3189376073 56304.9738578012 66839.3228724708 36752.7793940831 57605.6247085812 51034.4446480632 58884.9353268345 47131.3930790782 52458.4647250658 53022.2758323384 59195.7398391 60919.903244779 59877.0000208645
NEG_1309 3.258 168.99506 Dihydroxyacetone phosphate [M-H]- C3H7O6P GNGACRATGGDKBX-UHFFFAOYSA-N OCC(=O)CO[P](O)(O)=O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates C00111 0.783 326.972733520608 658.200767998825 357.209975755335 362.377952523218 483.450200312928 433.920010585308 6744.80479974928 11798.671185683 8047.89202978915 5285.4059488564 8098.02768501163 9036.77325483638 21994.525644471 21443.1554171858 22181.6540504511 22943.6260826918 25607.2134283174 25864.7313001948 558.384678746891 202.943696917832 239.613249067586 254.074221342798 520.931049645814 450.457011753177 6279.1488849441 5972.86797749515 5920.9771934412
NEG_13095 4.318 401.14368 Benzyl alcohol + Hex-Pen [M-H]- C18H26O10 NJMQSVWMCODQIP-UHFFFAOYSA-N OCC1(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.766 156255.165691381 163070.012986283 155320.388569449 169830.741107232 173246.232894702 174936.05216815 158718.870906759 157380.717022168 152542.898055836 160750.880485095 157899.600073594 159706.896512888 306160.811600716 303848.643853643 304701.873673439 302259.310418036 307478.807609244 311011.447510025 338656.612181051 335585.575179941 340333.910552089 343015.984943389 344944.923562871 351597.305244705 228290.234898725 225481.824041511 228296.230499144
NEG_1320 3.829 169.01318 Gallic acid [M-H]- C7H6O5 LNTHITQWFMADLM-UHFFFAOYSA-N OC(=O)C1=CC(=C(O)C(=C1)O)O Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives C01424 0.948 349933.157096218 366577.141473389 365498.683601492 367252.711010085 378060.10158945 384276.061771548 70864.0574402901 84259.8687094464 62620.4521607902 78520.150083078 75527.8841528875 57002.7395706086 13456.7275400547 15551.537754918 12081.6914248917 12790.1349008047 14019.3750823066 21979.7915385366 104927.615337532 101997.013573521 96260.4507985695 100053.966479572 98419.4786052888 104220.739921328 124095.140562944 121481.093215975 124091.336963592
NEG_13360 5.839 405.11975 Astringin [M-H]- C20H22O9 PERPNFLGJXUDDW-CUYWLFDKSA-N OC[C@H]1O[C@@H](OC2=CC(=CC(=C2)O)C=CC3=CC(=C(O)C=C3)O)[C@H](O)[C@@H](O)[C@@H]1O Phenylpropanoids and polyketides Stilbenes Stilbene glycosides C10245 0.823 10051.2987687828 10245.905267375 11735.2855416004 11894.1271128011 11329.7876296612 10200.2767189789 3076.59703149665 1278.79571285952 4343.71310031416 5404.31526771762 6396.51687204903 4140.56364525066 6584.765016625 7504.82741314556 7689.79016112111 7740.0727339442 7068.62116623661 6960.37117673869 2396.16753159959 2430.75466022281 2556.59245054748 2106.56973263798 2428.79960479931 2883.30414797171 5032.07753766024 5031.66343494599 4700.35361079278
NEG_13405 10.305 405.2619 3-Dehydrocholic acid [M-H]- C24H38O5 OEKUSRBIIZNLHZ-YXRVOZSUSA-N C[C@H](CCC(O)=O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives 0.782 265.612027459919 294.045060426253 87.7062294278238 402.222862346826 229.245939359384 368.861785774289 32833.29064873 32494.4050458408 29615.9711342644 32433.8849930587 32213.4436817823 30456.7078535652 2375.13353397022 2288.18091685648 2840.45549535659 649.822538848469 522.507039183343 2836.21394015542 2804.84922704235 2193.42740826139 4730.09839927876 4193.58688459533 699.725829954352 2439.73874118574 8574.35680229606 7689.42962153858 8568.07106927275
NEG_13527 9.378 407.27744 Cholic acid [M-H]- C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives C00695 0.86 26038.115633571 24256.2776673098 35342.7832282436 24569.1067284324 24904.8461254697 24712.6658161047 26964.0168676594 28888.895149179 28056.7937701792 27833.2074133611 27812.7536213115 24921.3768663388 25626.1137578649 26110.0627302598 26268.5019768288 26731.2402147843 34840.7996487744 25716.2208022394 24221.7657203665 25462.5897054486 24465.1767165083 24750.9165853487 34257.5421427282 22329.5096581493 24950.2642455919 24842.7409163892 25713.9185266889
NEG_13761 12.623 411.25418 5-[(Z)-14-(3,5-Dihydroxyphenyl)tetradec-10-enyl]benzene-1,3-diol [M-H]- C26H36O4 PFIQXUYXVYYERO-ALCCZGGFSA-N OC1=CC(=CC(=C1)O)CCCCCCCCCC=CCCCC2=CC(=CC(=C2)O)O Benzenoids Phenols Benzenediols 0.795 795.586929858815 762.108181558697 322.981328533452 1565.95877655602 614.49900035401 1424.76516308301 8362.09206139461 8495.15087241 8580.41765725269 8013.58133921532 8203.99516027042 8592.73064172843 1490.51228845045 2010.2001643423 1577.33974058533 1375.30007309067 2207.86027857368 1533.61605327079 20938.3732611766 22120.5777688315 24217.6280448436 25378.9402533957 27211.1956147076 23428.6816367603 9040.19869614421 9690.52748445473 9032.77948072381
NEG_13772 14.053 411.38364 FA 26:0;2O [M-H]- C26H52O3 IFYDZTDBJZWEPK-UHFFFAOYSA-N O=C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.861 50075.3627492065 53435.045686517 51116.522674994 51258.8342958291 47313.3285631643 49897.5813662644 10961.5549845746 7749.38501929337 8748.64720229814 8449.93033166738 7253.10438659924 7351.8621278013 16817.5054712722 18218.5635092178 18347.8392155669 20768.2147608502 20147.8393495837 17390.1612109755 103257.035790131 111110.452448981 112633.193132634 119606.274993312 116066.157777123 120368.208059397 40498.8885012413 37913.7469812875 40517.2311307903
NEG_13861 11.587 413.30426 delta(4)-Dafachronic acid [M-H]- C27H42O3 PSXQJZDFWDKBIP-NNWQCNCGSA-N C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives 0.716 177.08527688024 201.790120397757 452.216812558714 349.973434416067 327.341864789989 410.780267874261 20698.1086165114 24580.8619170089 21062.6431505761 26179.2356641631 21311.5087486264 24115.3230071995 20200.9868848571 21949.8957390374 21159.6942725189 23201.2114867467 19542.1138745902 20087.0273560527 2095.3627721156 2604.87736141705 2738.46833693672 2460.36382094853 3711.95648835454 2382.34562481607 10074.4321189107 9818.07633331359 9808.67538176513
NEG_1393 10.994 171.10284 Sn-Glycerol 3-phosphate [M-H]- C3H9O6P AWUCVROLDVIAJX-GSVOUGTGSA-N OC[C@@H](O)CO[P](O)(O)=O Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates C00093 0.828 236441.058476978 255008.397848602 254052.55826801 252785.262844969 257525.305314948 260727.739627764 354121.59502929 363154.074942138 355683.098501912 369377.805059068 380340.377002072 380006.82341188 108924.797708415 108985.038539221 107006.109033391 122721.269139234 114159.432420653 118244.421095677 113418.709759511 116549.855082307 123522.186118286 125617.405570013 127323.293422802 134447.746521784 191081.192314689 191080.572008076 188942.000624421
NEG_13945 4.869 415.10388 Puerarin [M-H]- C21H20O9 HKEAFJYKMMKDOR-DTYSYODJSA-N C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)O)O 0.707 1408.08644995009 2912.3647340346 2244.96974142577 721.051872185461 1519.55648299625 2392.93809470515 294.907868555513 610.09414820496 612.161410955348 249.660951111683 391.269125288177 2138.09544434538 2597.76236435102 2591.17720578147 1761.29883427743 2526.8383850224 2183.02718203707 1929.85986058736 12610.9260946157 12376.5687229785 13131.8748136979 12431.9121874525 13056.8337709751 13698.8661276798 1842.09859996279 2312.60433621327 1873.60055194754
NEG_14077 5.858 417.08075 Kaempferol-3-O-arabinoside [M-H]- C20H18O10 RNVUDWOQYYWXBJ-UHFFFAOYNA-N O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 0.877 7454.53630432694 6668.43795370154 7332.09422495642 7184.43166586792 6078.98036955355 8256.85296557705 26759.5211443004 29934.2051478757 25426.5751416549 27992.6767891056 29830.483041943 28311.0497524285 40136.589554015 40741.2963388157 35766.2294953057 42767.1485936479 40505.9539266569 40863.8268004453 9032.01569201276 8844.26873378248 9270.03848193032 9258.19688776733 9518.09134415553 9621.54204248831 26304.6516621635 26450.6669935918 25697.804994942
NEG_1423 2.869 172.09647 Acetylleucine [M-H]- C8H15NO3 WXNXCEHXYPACJF-UHFFFAOYSA-N CC(C)CC(NC(C)=O)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.827 727.209962858312 624.057577172877 1576.22815397432 1218.87571013811 549.904542821961 699.77853948386 2024.87073297104 3896.496901176 4074.33238588252 1240.05714970606 10866.9732890316 3865.79191999235 48403.3172260706 40854.9819126527 41916.9871524895 52530.883890531 51254.1741349191 45155.0654281236 6364.64715808358 6595.35499937324 6181.79011507026 5009.15195214654 7510.88308926393 7660.50326615923 7658.99998384872 6730.40168497595 8035.18389437021
NEG_14342 7.232 421.07391 Mangiferin [M-H]- C19H18O11 AEDDIBAIWPIIBD-ZJKJAXBQSA-N OCC1OC(C(O)C(O)C1O)C2=C(O)C3=C(OC4=C(C=C(O)C(=C4)O)C3=O)C=C2O Organoheterocyclic compounds Benzopyrans 1-benzopyrans 0.848 1044.74826847708 558.640156347044 180.337296733516 848.857526345528 1043.73262937192 907.646582076997 2421.75673512612 1198.50557863591 1572.09399822606 1714.28738531165 976.775519420314 921.396030175031 19107.6821933544 23395.5127358811 20354.8150768215 20243.0338163886 22925.0303986976 18877.5907391274 19932.2624518053 26625.4624244891 23369.7558054459 24820.6795208505 17777.1097058093 20671.4670272855 8670.00000172964 8722.43116781456 8586.47313579697
NEG_14355 5.322 421.11667 [3-Hydroxy-5-methyl-4-[(2R,3S)-2,3,4-trihydroxybutoxy]carbonylphenyl] 2,4-dihydroxy-6-methylbenzoate [M-H]- C20H22O10 BUBBEHCXSMCYNY-JKSUJKDBSA-N CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC[C@@H](O)[C@@H](O)CO)O)O)O Phenylpropanoids and polyketides Depsides and depsidones 0.703 4340047.90622306 4606921.21407287 4549001.20036375 4657356.7750843 4809680.32711515 4771085.82411132 9741.53087113376 22246.4296952067 9425.01275410862 23561.5412822274 28103.9115994749 20880.0445231334 187813.980528944 167753.260519568 163092.006893257 165617.800065258 168044.714109477 182364.363611355 12796.0231062358 16387.085799109 16433.9106263174 17081.3598678726 15327.3349772783 16177.8207245291 670166.220901148 670240.2736483 648430.917388804
NEG_1439 0.707 173.00874 cis-Aconitic acid [M-H]- C6H6O6 GTZCVFVGUGFEME-IWQZZHSRSA-N OC(=O)CC(=CC(O)=O)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives C00417 0.807 267181.195476383 256320.902153586 253416.999363574 273027.021328529 282811.946890981 285255.904884771 605268.362995673 596375.504857796 603155.383462664 617890.910215986 617643.981870507 613624.74261475 1206415.95942023 1185932.5686492 1138808.36111609 1196583.31183283 1150832.80682303 1179242.37906595 724389.263816821 697591.351403076 708191.571429908 691328.230966507 715893.950103251 738586.789886931 620947.127824473 578187.581868633 621279.227727534
NEG_14413 13.818 421.40311 FA 28:1 [M-H]- C28H54O2 UGGULCOQUKAIQY-UHFFFAOYSA-N O=C(O)CCCCCCCCCCCCCCCC=CCCCCCCCCCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.853 150682.553834532 1953.92665052621 1539.44349948777 1457.19756554448 1340.47682496835 1548.29519289544 147901.194964027 3686.96327074447 4808.24787909174 4190.57910971038 5198.5860901903 6433.20071402807 822.99358957851 158050.917396561 139705.705202961 133239.143536586 124666.305642161 153943.977808864 120667.311264145 117579.813171252 135590.499718588 139366.224370011 151966.939497591 159741.893931892 890.659879552899 1228.45504985943 698.820857758208
NEG_1442 0.668 173.04437 Shikimic acid [M-H]- C7H10O5 JXOHGGNKMLTUBP-HSUXUTPPSA-N OC1CC(=CC(O)C1O)C(O)=O Organic oxygen compounds Organooxygen compounds Alcohols and polyols C00493 0.953 514438.505773559 520584.208845874 515921.544089391 507007.205392889 525337.976418825 541099.065846789 139260.080161056 135240.261608293 137133.018956518 140272.846904045 138736.382276774 144888.996806107 688858.561558166 677237.14421466 650527.267819629 669235.024910871 665871.972334157 690053.317083111 1265268.0239298 1196045.48486871 1189028.31213214 1232184.69029731 1279523.15929188 1253658.80900368 580640.313410889 599166.909036892 599190.270864022
NEG_14537 13.189 423.42096 Octacosanoic acid [M-H]- C28H56O2 UTOPWMOLSKOLTQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.81 52.8293714511768 2710.41606754831 3662.91792849319 4173.61760899258 4815.99199258912 4269.58203647492 9256.30411418624 7390.21565665554 894.278325121996 1244.98454210456 1144.67459570566 897.03059130341 4317.19120181542 4576.11105072914 1113.39068026234 1293.60106712002 1252.14549250042 1499.08686067961 233.422032034932 10240.4686512673 9147.08974002908 9934.82236291928 10490.1309007669 10630.2057008355 2540.27920641681 1662.22900514827 1560.63699380456
NEG_14725 7.741 427.23041 Irbesartan [M-H]- C25H28N6O YOSHYTLCDANDAN-UHFFFAOYSA-N CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=N[NH]N=N5 Benzenoids Benzene and substituted derivatives Biphenyls and derivatives C07469 0.716 6765.61245851081 3368.16020343932 6468.20050696271 3270.13898104498 3590.31621094864 4381.97524885567 4264.56249688901 9661.25215259883 11468.0396464895 9619.77442199279 9327.26049587613 3062.57501564162 14948.6967331858 12956.4945024589 13097.3558376213 13942.1483626911 14028.1271535737 13519.985207353 6368.17754690748 5158.6617071776 5298.73188171609 4843.97246265396 5282.80875991759 5073.60064685569 5438.53509527539 5059.89684628297 6240.42875361755
NEG_1482 2.358 175.06116 2-Isopropylmalic acid [M-H]- C7H12O5 BITYXLXUCSKTJS-UHFFFAOYSA-N CC(C)C(O)(CC(O)=O)C(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.906 3270.73860122662 3451.71053530022 965.375464243713 2457.59657452553 3782.53303797688 4024.96709994248 482955.690129447 481161.325464603 406226.438059995 519049.758778501 517926.102407104 518838.279791338 96304.9580926806 97579.3928526351 103963.501861251 105861.896714472 119245.318242173 112063.863207445 33650.2458091943 34390.4336344201 31228.8762405715 33335.1997760232 36548.4532401998 40568.0687865249 119713.002422447 121737.400779505 119714.081992557
NEG_14967 5.189 431.0943 Isovitexin(4) [M-H]- C21H20O10 MYXNWGACZJSMBT-UHFFFAOYNA-N O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4 0.931 10375.359551979 6036.79773604286 5486.35541379348 5852.16040855193 4949.4821134645 4610.48841490033 1049647.89979878 1065677.70091565 1134522.09393955 1056217.49412501 1103174.25982386 1105364.10648428 32002.5100425946 23712.2053347103 31501.6531979978 30584.9216328372 29147.5555415781 28413.9867078258 3541.12857081434 3296.82982148416 3119.9518563939 2173.80952182462 2793.52484825816 2429.79919144728 369774.124583767 384966.629420514 369715.498774084
NEG_14971 13.451 431.09613 Cyanidin-3-o-rhamnoside [M-2H]- [C21H21O10]+ USWXMMRFOWNEOR-VWLKIGRWSA-O CC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C4=CC(=C(O)C=C4)O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.808 2535.68044940652 1105.82012523237 524.151629996624 158.034038303659 191.856253132138 355.711736994114 3324.68398119353 1473.60969689778 2101.96170502146 1851.22534162708 1443.46146991013 1796.37906293489 16380.6871711152 25314.9772643279 22116.3392277206 20124.1537412535 23035.5060860407 30705.4762529568 6476.39906991949 5494.74061300988 5486.64838092217 3741.17787077945 1773.32380994485 4605.79340732362 8502.27012173371 10677.7463786811 8474.03245601968
NEG_14975 6.113 431.09662 Kaempferol-3-O-rhamnoside [M-H]- C21H20O10 SOSLMHZOJATCCP-UHFFFAOYNA-N O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 0.978 407355.199609779 191020.97306637 147820.481839598 114706.820196692 102072.803987653 97958.6842071308 1102231.44596029 1043924.92784725 966335.717111453 1017353.75481372 994299.976624495 1056350.48533237 138458239.745573 153085513.550342 147190694.986153 153015142.825177 167184175.836207 164635542.466069 39030804.5410119 38754784.4865302 39043751.7564856 40845646.1641874 42806707.845478 41622258.9214915 53432163.5795363 53453040.7133517 52551142.3855818
NEG_14976 4.997 431.09662 Vitexin [M-H]- C21H20O10 SGEWCQFRYRRZDC-VPRICQMDSA-N OCC1OC(C(O)C(O)C1O)C2=C3OC(=CC(=O)C3=C(O)C=C2O)C4=CC=C(O)C=C4 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.721 10473.3001711844 9953.95059325152 9631.72774790115 10136.7560607209 10105.8847654364 9358.025284681 19380.1910655557 18646.57187503 21965.1561503336 24207.5676790966 27170.2413651564 28382.1767511381 8611.36513652049 10547.0044437409 7150.12059426839 8247.9280523745 9503.6170246995 9239.64158964426 2317.20167903103 2326.59422606964 2121.16447207016 2909.2361293316 2612.81627849597 3097.35872431766 6280.52764412097 8066.15204198744 6142.8457787059
NEG_14984 5.572 431.09756 Pelargonidin-3-O-glucoside [M-2H]- C21H21O10 ABVCUBUIXWJYSE-UHFFFAOYNA-O OC=1C=CC(=CC1)C2=[O+]C=3C=C(O)C=C(O)C3C=C2OC4OC(CO)C(O)C(O)C4O 0.919 63729.2083175173 62913.9704263326 60538.4516176937 63499.7307554911 64684.924053326 63284.3616733277 17576.8130937761 22293.9943711832 21008.8550159611 23350.1833713814 32309.0904093179 12092.7656297971 90583.1053771663 90279.846259293 92045.343087344 96581.11282511 95824.8013993149 92195.9483521143 22072.8005602042 19008.4960006186 18880.6308123444 18347.8026931906 19092.5063398922 19226.7406495022 51531.6785342196 51538.9494861095 49785.694487977
NEG_1500 5.151 177.01917 Daphnetin [M-H]- C9H6O4 ATEFPOUAMCWAQS-UHFFFAOYSA-N OC1=C(O)C2=C(C=CC(=O)O2)C=C1 Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins C03093 0.878 6174.60056970182 7226.667084381 6296.75301121526 7264.73161825383 8003.49258950393 6593.14007145657 19217.6859416659 14748.1041142021 14135.2851834703 16282.8562282805 18269.1009444825 14859.0060368278 98514.3408048212 95954.6487200581 91712.5476238582 88759.7961810609 84810.8132482802 89081.5528589337 72418.2934640855 70243.7443009259 73436.220072263 71299.0015195764 68238.1556427548 80390.1507986977 38104.2411683373 39612.0118426084 38739.0000182298
NEG_1502 3.842 177.02013 Esculetin [M-H]- C9H6O4 ILEDWLMCKZNDJK-UHFFFAOYSA-N OC1=CC2=C(C=CC(=O)O2)C=C1O Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins C09263 0.966 3791.49369765906 4415.43604091627 4792.16061372701 3455.40852181803 6565.92642350564 5563.08754488504 998895.445493312 1033803.923788 996617.577562719 1001946.01556003 999694.870502973 1009026.21992122 39837.7711928979 38252.4720357983 40073.3309072249 40666.781623686 42473.678803658 43239.0795681008 49811.3519324866 49878.486836462 49916.828712666 51241.0553960288 50343.8363252707 52226.1642425614 339250.000022442 339963.903419532 338205.90740188
NEG_1503 6.419 177.02061 5,7-Dihydroxychromone [M-H]- C9H6O4 NYCXYKOXLNBYID-UHFFFAOYSA-N C1=COC2=CC(=CC(=C2C1=O)O)O 0.868 79034.7749141162 78888.7517235575 70467.8311918688 81267.960461906 81978.391919197 82201.6938317749 7467.51128169161 7832.9319243604 7727.53151181065 6487.5734690981 7731.38881625691 6349.04079234724 32878.5107966774 29570.080096782 34583.1621977096 35929.0090084394 35630.1002360225 39494.3770240146 51893.2841185153 59454.4289251112 57848.4448972036 55144.7884781144 57643.9562547048 54991.7955517374 31280.2927294438 31282.6056372063 31983.9324942281
NEG_1506 6.252 177.05569 4-Methoxycinnamic acid [M-H]- C10H10O3 AFDXODALSZRGIH-UHFFFAOYSA-N COC1=CC=C(C=CC(O)=O)C=C1 Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids 0.927 2624.07107165393 2270.16365315762 3423.50433559484 3218.33861378529 3927.30549772608 2880.11185708549 111443.064963037 113303.749791149 114102.532327271 113202.363252848 113780.276044618 118030.593444027 13086.7080692809 10767.6716028718 11556.4535093503 12247.1323114455 11844.4566490079 12208.8041676117 17131.2202421884 17044.9342280762 16704.4153781056 17721.5004095928 18140.0615520024 17449.9174790809 31605.74981348 31652.4964341686 32741.9836385993
NEG_15143 5.584 433.07388 Avicularin [M-H]- C20H18O11 BDCDNTVZSILEOY-UXYNSRGZSA-N OCC1OC(OC2=C(OC3=C(C(=CC(=C3)O)O)C2=O)C4=CC(=C(O)C=C4)O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.935 13603.2234442767 12283.8752570127 12497.1290387559 11021.6945613655 10683.5287691741 10082.1691322097 6348.72882169742 5787.20271821168 5862.65430110554 5306.25913760224 5323.36901321348 4643.89213460077 12630.8057585681 14643.1087418041 15260.5767614561 15059.2221000423 19128.6771715795 19151.8330954103 16352.8216930435 15538.537093823 17029.8291992273 18406.7742709918 22386.7657047849 18743.6697779752 10102.7373199358 7190.75496611874 7375.91082749494
NEG_15152 6.367 433.1113 Flavanone base + 3O, O-Hex [M-H]- C21H22O10 DLIKSSGEMUFQOK-UHFFFAOYSA-N OCC1OC(OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC=C(O)C=C4)O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.91 115908.037503593 115494.210438857 91170.6892999254 127616.214324913 110188.279461192 135555.616724247 6650.19538746691 5416.29269470006 5518.32171530721 6754.16192030572 8703.89030184301 5431.75171436773 295987.277743886 517067.318366397 477708.164913555 497943.912100734 480975.949384928 472161.03497406 69925.8286073479 65471.3128945367 66915.9316556539 51119.150950764 62969.9240547661 68237.3373620917 172816.333089569 175965.510697118 172822.44246277
NEG_15158 5.348 433.1123 Prunin [M-H]- C21H22O10 DLIKSSGEMUFQOK-SFTVRKLSSA-N OCC1OC(OC2=CC3=C(C(=O)CC(O3)C4=CC=C(O)C=C4)C(=C2)O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.882 39424.5982032222 43656.9376715085 46368.0173628856 37959.9054816296 48362.4152925167 44069.3882198917 3786.07656604636 9873.81039588316 3082.99831956768 3405.2599467872 4736.50940359021 9645.23654528878 15402.2311496306 55525.9489281169 69231.4520749888 23293.8379156078 52718.0331445837 54414.6136744602 17286.5019209149 11557.9243844107 13956.3430410079 7902.91294540536 11603.4682283555 14774.2063019785 14373.397033481 13461.7648414483 13466.743090307
NEG_15163 4.957 433.11386 Naringenin-7-O-glucoside [M-H]- C21H22O10 DLIKSSGEMUFQOK-UHFFFAOYNA-N C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O 0.943 3569156.04626814 3655585.75951107 3549511.11369149 3581990.52679297 3703795.11357566 3729144.36816918 174720.658671392 172734.645486105 184694.251898121 175139.591712009 182138.682802731 186065.925736868 3825013.61918778 3751840.60392126 3818872.99938759 3702911.76326152 3917913.34404591 3907721.11827133 809592.34645689 764964.960082252 804740.053230946 815937.830430419 810201.413822793 858759.718955793 1465100.97206872 1465120.21308032 1445486.11163156
NEG_15335 5.367 435.12772 Coatlin A [M-H]- C21H24O10 CSATWRZOLKGPRW-KXIDKYMXSA-N OCC1OC(C(O)C(O)C1O)C2=C(O)C(=CC=C2O)C(=O)C(O)CC3=CC=C(O)C=C3 Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones 0.711 134855.635387189 150452.22741961 149056.702939871 152254.115625459 153538.23464239 155360.236929873 49107.2876337609 50767.0886277171 53839.731849581 49471.9128731836 48252.9141021849 48845.8060971163 108566.077231208 112434.518612221 105982.207385948 105978.361088917 100837.798380076 102585.845173074 163408.826745137 165058.866171522 171118.604505668 174979.495901987 176856.221544984 172320.055176566 96568.309139525 96629.3739833886 92705.2878163236
NEG_15337 5.644 435.13083 Phloretin-2'-O-glucoside [M-H]- C21H24O10 IOUVKUPGCMBWBT-UHFFFAOYNA-N OCC1OC(OC2=CC(=CC(=C2C(=O)CCC3=CC=C(O)C=C3)O)O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.935 220998.682987598 245818.82927259 311946.168813752 306201.193710765 303767.929056901 359613.707169419 31945.3671252845 28773.7925280828 25844.9982712588 24201.8016384379 24321.7256221198 21547.5914637328 2204875.68894065 233421.319886632 253280.337086218 243513.132240924 191586.107152625 211948.680199231 24656.0079215163 22752.002461875 19378.5671777396 17471.3255105569 16570.0916581984 13237.4254438339 71979.1397498459 70711.524865375 116988.162791056
NEG_15424 5.28 436.22092 Dicoumaroyl Spermidine [M-H]- C25H31N3O4 QYBCBMVQSCJMSA-UHFFFAOYSA-N OC1=CC=C(C=CC(=O)NCCCCNCCCNC(=O)C=CC2=CC=C(O)C=C2)C=C1 Benzenoids Benzene and substituted derivatives Styrenes 0.815 106997.826642935 101345.479797719 114680.623395101 96191.7919925494 111300.174290724 112987.336802254 371.084368322082 95.4935307718053 146.126042921831 110.361834720554 265.172200413035 100 183457.889593886 55550.1705405425 54904.0597035703 55495.1165965686 200159.162837109 184270.872361192 2828.14720132168 3345.67827234351 4426.73161596846 4387.47506932843 2223.85685190938 1793.56921649433 51203.6129395802 56303.4683673649 51263.5362398799
NEG_1548 4.118 179.0321 Caffeic acid [M-H]- C9H8O4 QAIPRVGONGVQAS-DUXPYHPUSA-N OC(=O)C=CC1=CC=C(O)C(=C1)O Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives C01481 0.771 3812.51228824843 3702.2863980931 4120.65792024953 2053.37617318357 4556.47752531919 4645.9532646296 18349.1399569094 15284.3353831294 20929.9449409137 14703.9652984534 17128.1784674853 15115.4066318509 17290.1708792787 14940.2494182697 16937.6208968846 15324.0399811794 18170.5887973358 16945.8750017841 8770.97320911935 9146.82332821171 7525.28876731198 7520.16267788403 9989.83307585232 7111.59098912289 13367.2981115115 11163.6472848617 13377.6772476941
NEG_1563 0.657 179.05721 D-Glucose [M-H]- C6H12O6 WQZGKKKJIJFFOK-GASJEMHNSA-N OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates C00221 0.906 3276898.71602065 3434644.3296503 3340590.81059355 3330396.02950541 3370187.31178878 3496652.2234434 4080776.58195935 4052687.15991708 4053274.18321551 4051747.32878651 4101699.56086715 4212290.20932629 10763630.5121627 10719416.3429862 10156017.4915195 10501978.0667562 10811875.7802949 10469331.3479449 7196140.94466338 7056848.11934033 6871045.19999917 7067686.88856371 7319681.54094036 7197476.860255 5983858.01098621 6048564.26795263 6048548.63045595
NEG_1565 4.633 179.06876 Propylparaben [M-H]- C10H12O3 QELSKZZBTMNZEB-UHFFFAOYSA-N CCCOC(=O)C1=CC=C(O)C=C1 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 0.754 3315.71869308464 3575.55741143224 3463.17048830059 4822.84019224023 3669.9858549291 4009.63202415151 53044.7585134988 55173.2755686222 57760.7203272192 54699.9715609261 53603.2445934534 54276.3790728114 1685.60038718335 1659.99318299901 2073.25077456529 3315.3123527119 1158.46579511205 681.776194092254 2193.32711541058 1870.6404994749 1151.52870828286 1162.53576581398 1651.57155004537 1574.27100448099 16184.5286511133 15883.722334574 15881.4928367061
NEG_15724 5.012 441.08301 (-)-Epicatechin gallate [M-H]- C22H18O10 LSHVYAFMTMFKBA-TZIWHRDSSA-N OC1=CC2=C(CC(OC(=O)C3=CC(=C(O)C(=C3)O)O)C(O2)C4=CC=C(O)C(=C4)O)C(=C1)O Phenylpropanoids and polyketides Flavonoids Flavans 0.818 1017766.41749728 1030020.86506551 854559.995235344 893293.504187305 948108.351636844 1168594.24136889 35924.0087486302 14454.6264403449 34897.5987336585 34411.2767619289 23603.5240319691 34771.052310775 22190.5795930813 9325.09883162705 9194.56106474761 9908.18343857542 7734.93048105249 6952.08680746732 55953.4485378804 54406.4408868481 19501.4312238936 45899.2519328825 20756.705888868 75525.6172427167 134256.211157797 131683.685124286 130221.007317592
NEG_1588 2.533 180.03462 Acamprosate [M-H]- C5H11NO4S AFCGFAGUEYAMAO-UHFFFAOYSA-N CC(O)=NCCC[S](O)(=O)=O Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives 0.785 2540.68485971441 947.448524925225 2100.22970683607 909.431196968322 1577.47176211472 1961.24308389749 5005.56186917375 3078.24123038216 4729.13615052146 4771.3112828489 8365.76604195434 5369.47974096027 54313.4204730022 51449.39522762 55027.8254801686 55658.4662977093 68197.7037555657 73912.93395144 10700.4710529521 9636.66570873914 9371.65302770085 8391.28888582432 9660.08723807757 9811.23855372931 11807.0501329507 13201.5707530816 11793.3002632086
NEG_1591 0.794 180.06683 Tyrosine [M-H]- C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N NC(CC1=CC=C(O)C=C1)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C00082 0.892 121323.993508912 123285.405125307 112044.739096297 124707.261380655 128171.993959845 132634.601792738 72295.377996842 60046.4077122131 60402.7838285726 70974.4935155127 74090.1394501566 69167.0346556455 253649.774395432 245370.946799501 259666.128633125 266843.711211944 72703.7380824259 297929.832824383 326637.218550176 326817.239546342 313110.535803205 357518.671606853 290133.083757295 341059.770385968 174706.482582339 174722.663520984 178628.937174219
NEG_16010 9.664 445.22092 7-Formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalen]-7'-yl acetate [M-H]- C25H34O7 GWNPFKVCTQYFQY-UHFFFAOYSA-N CC1CCC2C(C)(C)C(O)C(CC2(C)C13CC4=C(O3)C(=C(CO)C=C4O)C=O)OC(C)=O Organoheterocyclic compounds Benzofurans 0.701 6939.81544462006 5647.06894626663 12062.8479732594 6175.60054877667 6414.091840321 7026.01692471472 79624.4826408853 36488.9942915972 73988.5273585369 75580.751544229 74839.6732387453 81202.9821159259 25795.7128274974 26847.7234706343 27831.1798978451 15269.4491738303 26425.5175206827 21792.2644390325 36943.6073496527 28207.9858680137 35890.2841863647 34531.3200140396 35307.74150333 34116.8520052761 24806.1457401018 24753.3821883535 28224.1624743733
NEG_16129 6.115 447.0889 Quercetin-3-O-rhamnoside [M-H]- C21H20O11 OXGUCUVFOIWWQJ-UHFFFAOYNA-N O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 0.929 63196.505956958 30447.9669331165 26026.5346110652 16965.742951482 16768.019505761 5473.06003241671 156332.731491255 145681.380723095 145203.944333856 145921.264120296 152501.497908205 158465.224657607 4019479.89606423 4232942.94789997 4004272.19647783 4079499.47978352 4554249.22856967 4395259.46417906 1440126.69166646 1301163.10390125 1409358.31289133 1404138.5973026 1384071.73195941 1390733.10281144 1551178.07453273 1555589.76382163 1509914.54860115
NEG_16140 14.738 447.09232 Orientin [M-H]- C21H20O11 PLAPMLGJVGLZOV-VPRICQMDSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C2=C3OC(=CC(=O)C3=C(O)C=C2O)C4=CC(=C(O)C=C4)O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.759 2100.77627676412 1193.3246627118 199.870886728676 273.953549615083 398.706487528134 426.569115607443 8809.4022559649 15231.6362905901 16845.286850378 17396.7399672706 18977.7100247096 8214.18313443847 5636.30977657689 12056.2601762501 10045.9447477616 5956.47479782158 10284.1373315057 2013.41206374135 3941.01604566929 3487.69344696687 2193.61916730399 1247.43675936235 2692.33223592307 788.727366920359 8931.53663031745 8931.95949255291 9385.29857270106
NEG_16142 4.787 447.09274 Isoorientin [M-H]- C21H20O11 ODBRNZZJSYPIDI-VJXVFPJBSA-N OCC1OC(C(O)C(O)C1O)C2=C(O)C3=C(OC(=CC3=O)C4=CC(=C(O)C=C4)O)C=C2O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.94 47361.0342586553 18876.7241584299 16387.6243967155 10812.0825473148 10125.8858209237 9216.1823870992 13466010.954292 14031584.7162723 12547608.8753739 14271086.9801992 14284788.9673422 14367390.2994263 162716.350875988 165313.182198253 164526.644140456 158136.623560138 160062.973944502 157571.851116925 59188.3843553086 42449.0670157537 36392.1186901346 34912.0804342545 35668.404486412 33026.5450741996 5358270.00135571 5408378.18274484 5299567.76623368
NEG_16143 5.241 447.09277 Cynaroside [M-H]- C21H20O11 PEFNSGRTCBGNAN-HXBJIUPGSA-N C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@@H]([C@@H](C(O4)CO)O)O)O)O)O)O 0.872 15246.0412453173 13418.6985689909 13155.0709721107 15985.9501323418 14938.7048192889 15549.007038904 63261.8819656882 69025.5464382063 67048.1445458402 90534.7698367372 108694.859818877 59476.6102021028 1191.80854508855 696.370522603554 684.535836053664 662.450861282387 8180.68310224277 3952.57806806313 1191.53596726006 2126.58212594132 1460.79365372015 100 2487.56454717125 378.985015338309 14467.8728393735 13599.580826608 12400.5468466433
NEG_16144 6.501 447.09299 5,7-Dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-methoxychromen-4-one [M-H]- C21H20O11 ASKKBGQVSVTIAW-HVQFUZGHSA-N COC1=C(OC2=C(C(=CC(=C2)O)O)C1=O)C3=CC(=C(O)C=C3)OC4OCC(O)C(O)C4O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.869 3239.92189838834 1263.41007733974 1863.0812691488 1348.2301931085 4219.65844831691 1460.79313845942 151852.082365455 148491.296792644 125982.197395994 123528.146717106 119042.895836663 134198.382547913 713372.980156149 1014405.34206201 589896.447071319 985013.533278024 685918.732905977 957375.798052164 273363.749204199 119403.418692253 171610.067751024 224158.285940955 131116.932195741 166488.144291337 266461.539642348 266901.488356127 306618.552387278
NEG_16151 5.689 447.11646 Quercitrin [M-H]- C21H20O11 OXGUCUVFOIWWQJ-HQBVPOQASA-N CC1OC(OC2=C(OC3=C(C(=CC(=C3)O)O)C2=O)C4=CC(=C(O)C=C4)O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides C01750 0.839 80674.572104814 75928.597220352 63436.2997708288 68413.0917073824 57014.0361250883 74870.7422656609 391112.862340007 324631.006521457 285351.438086588 349248.885428383 359752.399367501 387735.560085848 2159048.33064143 1678851.2868224 2250069.67859226 1869938.74190428 780333.225322889 2609221.03202392 901394.559314479 981940.817634124 747667.922810734 867945.560520021 760718.382615078 554023.658039749 829756.034527048 808154.265957075 805882.928888629
NEG_16299 4.926 449.07315 Myricetin-3-O-xyloside [M-H]- C20H18O12 SBEOEJNITMVWLK-UHFFFAOYSA-N OC1COC(OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(O)C(=C4)O)O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.915 28298.473627111 22300.5962768912 34025.8999794031 20276.3644045346 22393.9574817448 25769.521932755 1784619.57609534 1780316.54077464 1759936.32132084 1967493.25295352 1962332.98207504 1970758.59983125 17858.0852494886 5873.62585422776 5633.74519531369 5290.42421317782 8823.42721308003 5648.33165835735 13590.0350278437 12622.2118082525 11926.970610237 8899.08658390228 10927.7498065685 9786.31263176811 666430.16641472 666492.933623771 643847.199896648
NEG_16307 5.391 449.1076 Eriodictyol-7-O-glucoside [M-H]- C21H22O11 RAFHNDRXYHOLSH-SFTVRKLSSA-N OCC1OC(OC2=CC3=C(C(=O)CC(O3)C4=CC(=C(O)C=C4)O)C(=C2)O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.91 144814.54399643 154125.634303464 156676.710849956 158882.73850992 159923.074785826 164430.748989814 30052.4480187045 31272.5951469608 40998.8311837123 30306.8339976061 43462.3283143952 27972.6126384435 30114.1590064061 27325.085112783 25613.3072042988 24170.7450383821 28613.9325764019 28195.2253332546 10585.3965707299 7032.83719822846 8509.44339270528 6926.74515003254 7347.77291523073 6721.70088669468 44244.0018713744 44248.8677331017 43565.5585804094
NEG_16536 11.347 452.27576 2-Azaniumylethyl (3-hexadecanoyloxy-2-hydroxypropyl) phosphate [M-H]- C21H44NO7P YVYMBNSKXOXSKW-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC(O)CO[P](O)(=O)OCCN Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 0.853 19810.1161212294 20171.9378779107 21269.1680005453 21348.8434324115 22595.6217323136 23576.0259971934 9533.27864205571 10801.5099627889 10309.0352493082 10586.2440021887 10896.2777064987 10732.0957614685 42072.600182178 41144.6678000672 39876.2674812061 41557.3509774933 43776.5071210057 43434.2115365714 32307.1269438833 30776.9982771753 36345.275758986 31705.1279466903 34925.0926389503 33143.7711753682 21031.7287459595 21038.0171284874 21081.737435846
NEG_1669 1.842 182.04485 4-Pyridoxic acid [M-H]- C8H9NO4 HXACOUQIXZGNBF-UHFFFAOYSA-N CC1=NC=C(CO)C(=C1O)C(O)=O Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives C00847 0.878 344.994686996251 120.058254981629 513.507176732141 286.422705520126 434.839816877116 994.321096159972 86695.6531181975 76834.9021734469 83647.4589584706 78366.5282953945 86511.1976011944 88679.549978746 9607.59748759405 1211.51436540827 10411.4933406989 12037.3521669541 10580.3988859082 11841.5050022974 8787.40902911308 10049.891945533 10202.178878218 8645.92001000948 9176.74792391705 9291.32374086941 29544.2088073371 29518.7569374135 29689.200306092
NEG_16744 1.282 455.17761 Lobaric Acid [M-H]- C25H28O8 JHEWMLHQNRHTQX-UHFFFAOYSA-N CCCCCC1=C2OC3=CC(=CC(=C3C(=O)OC2=CC(=C1C(O)=O)O)C(=O)CCCC)OC Phenylpropanoids and polyketides Depsides and depsidones 0.753 84.6756103948887 409.365168300999 100 21000.3120300849 22963.9490809943 22996.918808182 44.1411930763099 264.939475604484 112.808212027631 396.862140646221 823.006472662641 1370.45945594237 1142831.35202682 787967.635560635 5028558.23711882 3169950.29506096 14628.5884696734 95264340.1293811 6354.80131571162 25957.9792769117 14502.8041040308 40402.4719347539 491.740220969529 9747630.06057584 8245.54302667467 8857.08981731812 8859.40912854535
NEG_16778 11.106 455.35046 Betulinic acid [M-H]- C30H48O3 QGJZLNKBHJESQX-FZFNOLFKSA-N CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12)C(O)=O Lipids and lipid-like molecules Prenol lipids Triterpenoids 0.791 34.6980546043796 57.3195073343365 193.082710595876 41.244709416645 40.142291090824 146.463492512177 77.8100166291918 149.511150939225 69.5959487649616 110.15495095065 87.9706517872538 45.7469656302767 9980.32985549218 10462.3283121667 10648.497809134 10991.8140301384 11133.436423234 10974.8636815779 31.2896332466532 29.4508315559546 19.7274703951353 19.8347828665327 31.9251487391244 14.0557339025731 2512.71963716747 2625.02829937504 2512.01191823162
NEG_16865 4.573 457.07803 (-)-Epigallocatechin gallate [M-H]- WMBWREPUVVBILR-WIYYLYMNSA-N OC1=CC2=C(CC(OC(=O)C3=CC(=C(O)C(=C3)O)O)C(O2)C4=CC(=C(O)C(=C4)O)O)C(=C1)O Phenylpropanoids and polyketides Flavonoids Flavans C09731 0.782 117039.948308874 138858.170853086 146333.027072871 144117.593993516 129079.18876904 148216.750305032 3419.89514554895 6920.94238632047 8697.10857566541 10221.901478636 8025.73255275133 5064.34642014416 4566.37353672641 2482.33423899374 3388.10414338652 3583.4799766264 5190.6483763342 2561.70733216297 96105.5574324349 92545.7827437088 97062.1595675754 98600.553885534 102978.170851839 101448.503440727 66220.2118170075 63802.0979875263 63796.4195161254
NEG_16868 4.175 457.0799 Epigallocatechin-3-gallate [M-H]- C22H18O11 WMBWREPUVVBILR-UHFFFAOYNA-N O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 0.861 470469.389576883 258061.021673882 272902.196491726 262164.469384798 509632.219231149 498621.555382624 18728.0419530421 17543.4481443945 23316.6042751963 18366.8792077854 20505.8789798059 23015.3053967464 3487.51348821541 2796.86261745446 5825.48660360437 2131.4725678274 4631.7115216413 4618.01987392473 266453.918345956 264741.050569588 255558.6844579 255195.06219852 264742.09118613 261393.520320596 153483.747333606 149977.848880513 153494.011893135
NEG_1702 3.608 183.02962 Methyl gallate [M-H]- C8H8O5 FBSFWRHWHYMIOG-UHFFFAOYSA-N COC(=O)C1=CC(=C(O)C(=C1)O)O Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 0.895 4422633.15917533 4433219.90263881 4615595.70019022 4588806.99766852 4570783.03761949 4775543.94078105 14173600.7939911 14126010.3763554 13921157.7577087 14203821.0585685 14036672.7569117 14325657.3757607 15498524.97561 15109200.0754096 15463378.8576471 14935520.6259648 15896136.5318878 15708785.1556054 8663426.10190723 8639854.04531859 8839183.7923098 8983026.99381715 9148332.06286155 9003774.41590266 11386023.3182342 11567998.2661521 11566134.2507622
NEG_17145 6.866 461.10599 Tectoridin [M-H2O-H]- C22H22O11 CNOURESJATUGPN-UDEBZQQRSA-N COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C3OC=C(C(=O)C3=C1O)C4=CC=C(O)C=C4 Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides 0.804 785.323090259883 674.55791969154 895.963168661991 536.593211459055 768.967596674625 482.520761173015 23944.5159515871 23761.5291156003 22928.0258455941 23419.7240795024 22421.8075779137 23199.9897260493 1804.82953290458 7796.16659807514 10203.343094427 9955.31403958047 9881.62749293531 8428.86987010029 5322.92965525897 6276.33678820443 5457.93343029491 5784.68910466324 4960.85692218842 5613.61318181906 10299.3583227507 10022.9923685017 10299.4718379372
NEG_17146 6.013 461.10605 Peonidin-3-glucoside [M-H]- C22H23O11 ZZWPMFROUHHAKY-OUUKCGNVSA-O COC1=CC(=CC=C1O)C2=[O+]C3=CC(=CC(=C3C=C2OC4OC(CO)C(O)C(O)C4O)O)O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides C12141 0.755 218.83303484684 179.81106475314 217.226650954668 653.266890863273 906.35974038838 96.5965173489595 316.542628023035 3038.25539361987 788.954729597533 1615.48239316608 4211.72759304157 5291.96932408289 38131.6204937781 34057.4359611169 30374.4899074786 30367.3253463009 38304.0557306082 30877.3352718932 639.491616635649 1109.19521822108 1611.28965569795 1151.01480633752 846.781959426954 1499.82698206631 3229.82905719245 7441.34858056 3433.82897068366
NEG_17147 5.424 461.10681 Leucanthoside [M-H]- C22H43NO DLVLXOYLQKCAME-UHFFFAOYSA-N COC1=CC2=C(C(=C1C3OC(CO)C(O)C(O)C3O)O)C(=O)C=C(O2)C4=CC(=C(O)C=C4)O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides C10187 0.719 7956.01448131123 8435.84326490571 8525.3565268149 8590.55401051215 7892.85596616102 7774.2385332569 209851.922797962 201387.730708209 208385.986966216 190066.409263028 215155.883215278 203769.528777209 23323.2465472627 24301.7862118643 22688.3934899711 22464.7421312275 21100.7386559022 22639.9231862553 15412.880829042 15975.3056083943 16772.5949824889 16247.9305635018 17189.3661283269 17211.6261838969 89044.6121385388 89059.7429095498 85701.1117931688
NEG_17149 6.148 461.10809 5,8-Dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one [M-H]- C22H22O11 SSVHQKZUFBBLJY-OELQVNMVSA-N COC1=CC(=C2C(=O)C(=C(OC2=C1O)C3=CC=C(O)C=C3)OC4OC(C)C(O)C(O)C4O)O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.864 62925.2728755528 65407.6764762503 66725.0896991353 70413.239570806 69916.1356037677 72519.2691310749 41763.527168279 44849.1092242187 39521.6444074013 26387.5374724427 31919.0394811802 39107.5335962373 1501036.18120166 1446768.82241236 1548795.33936341 1527868.73828456 1617806.78915531 1749555.82999054 217754.014019797 220577.223143547 215389.516314419 233893.621138929 240431.625275319 235956.991061963 544261.493940861 544293.725727045 535656.868813075
NEG_17162 4.762 461.16418 Hydrangeifolin I [M+FA-H]- C19H28O10 SMUMBCREXHTKFN-VZOUQOBNSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.784 20936.8309551677 20111.7764053103 20336.1366309356 20839.4078253311 20888.4011526694 23049.2957265127 45923.1765750251 45656.5338352147 41237.0508981208 47835.6300228746 44448.7993362189 47603.4916895392 107350.035484676 104740.832461786 107388.062805305 107986.850990508 107256.309801057 103008.44089392 43257.3037268661 47673.9025809232 44264.130665897 44944.5152579705 47654.3487810673 49808.3696244547 54515.585722701 53977.7506381683 53977.3901217583
NEG_17163 4.905 461.1666 Phenylethyl primeveroside [M+FA-H]- C19H28O10 ZRGXCWYRIBRSQA-UHFFFAOYSA-N OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.717 80672.6378191131 82099.390193346 84651.3241095211 84420.3159660158 84685.7115534636 86925.7915600318 121031.56742606 130635.56580447 120803.312261087 129117.756363007 136037.475285756 141491.890823249 79438.9125133238 76612.7413654728 76389.5759234432 76568.2715296533 76525.9026693972 77743.7025308269 173230.859623669 166927.289187663 176800.126813419 185570.215709917 179513.458198391 187243.877181091 114601.983342288 115995.684634548 114602.893427583
NEG_172 0.652 87.00922 Pyruvic acid [M-H]- C3H4O3 LCTONWCANYUPML-UHFFFAOYSA-N CC(=O)C(O)=O Organic acids and derivatives Keto acids and derivatives Alpha-keto acids and derivatives C00022 0.707 79926.2287382548 84592.597878987 81211.9434728951 81324.5666328947 79269.6834512014 86380.9990637754 274439.836127179 274336.559034935 277918.373417904 279999.229652771 275511.517178251 273688.642566797 177642.104385874 174971.962313795 182071.011736551 179226.791616157 168363.035387603 178002.086809944 139986.603117388 134379.919558682 136505.44489691 133404.467970037 134732.837944536 139578.584171859 172377.861693312 172320.711027177 172320.711622629
NEG_17307 4.764 463.08502 Myricitrin [M-H]- C21H20O12 DCYOADKBABEMIQ-OWMUPTOHSA-N C[C@@H]1O[C@@H](OC2=C(OC3=C(C(=CC(=C3)O)O)C2=O)C4=CC(=C(O)C(=C4)O)O)[C@H](O)[C@H](O)[C@H]1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.801 22559.6624804496 5864.25921944682 9596.46551157152 12060.7142671081 3487.24406005688 3308.57401411344 338244.531350727 379173.013484092 375894.82582509 365741.506898978 339553.007894086 393588.108246261 32891.6008946498 28728.4567976688 28867.922007331 26245.3389924125 10513.1051934418 36504.3391472563 23063.166584646 13913.7598489556 7240.34830259926 6795.93853104023 2768.21452757794 14559.8534465145 154654.000023215 156010.692892732 154078.239664325
NEG_17317 5.699 463.08856 Hyperoside [M-H]- C21H20O12 OVSQVDMCBVZWGM-DTGCRPNFSA-N OCC1OC(OC2=C(OC3=C(C(=CC(=C3)O)O)C2=O)C4=CC(=C(O)C=C4)O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides C10073 0.891 64019.4692294945 57443.8968954812 52276.9661125696 56106.7822747209 51282.70765501 51178.7700290997 1073899.8757986 1041483.97103951 1085624.41214819 1055347.80190777 1137183.15570719 1040997.22115821 1295215.43622858 1282344.40467507 1198128.99490715 1255465.56850321 1276196.91815232 1272509.04906605 423329.779593915 427641.639426819 405524.929224487 415220.622769135 416440.418100451 395575.075736346 963621.014604691 982852.344839648 963600.011813235
NEG_17322 5.322 463.09052 Isoquercitrin [M-H]- C21H20O12 OVSQVDMCBVZWGM-QSOFNFLRSA-N OC[C@H]1O[C@@H](OC2=C(OC3=C(C(=CC(=C3)O)O)C2=O)C4=CC(=C(O)C=C4)O)[C@H](O)[C@@H](O)[C@@H]1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides C05623 0.966 1471911.80987206 1511177.010509 1429235.73363196 1535080.59867844 1553091.12408569 1603097.87840753 2632931.15732142 2434090.21246618 2360491.54951759 2321581.78183585 2387386.83037245 5101776.34966069 1482131.83796095 1397292.44327866 1365713.32183383 1382105.50853705 1374642.01894697 1393282.44199607 395823.115699174 393110.474659215 379576.261615729 394698.791771481 378451.438530072 417293.07610018 2950452.11620879 2951687.81030894 2665625.9324734
NEG_17626 3.669 467.08093 Ginnalin A [M-H]- C20H20O13 IGKWMHUOBKCUQU-LTCOOKNTSA-N OC1C(O)C(COC1COC(=O)C2=CC(=C(O)C(=C2)O)O)OC(=O)C3=CC(=C(O)C(=C3)O)O Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 0.762 205119.817461569 198251.9619296 210591.715337773 206451.204024436 199633.115431162 212627.858301807 357665.219162428 349557.862438138 347326.837642976 360047.81671626 345057.745231777 339418.69221059 39072.4955775967 28448.0641455291 35054.2817865783 32229.2913961222 40324.7715968922 41296.6014851578 37100.6195618681 38912.3392330311 38834.6377790168 37764.532895435 38999.3123332954 40204.9532618979 175019.570851684 175033.351783953 170681.180337372
NEG_17668 13.174 467.31046 Glabrolide [M-H]- C30H44O4 SSHDNSCEQSPWIM-FVTWEACWSA-N C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C)C)(C)C)O 0.71 1477.51484865455 897.817108915006 1095.45575415041 926.223568716323 1359.8726634021 851.435692478664 2478.3784050699 2815.71148842818 2891.07615164046 2572.77131308225 2166.51295926707 2498.16285424194 1867.2052523358 2247.0944401737 2202.14192162217 2153.25660049417 2013.74877234247 1874.1169877358 4272.30122771298 4825.84426294825 4376.6206717248 4831.11660494288 5008.51527336234 4348.39304770064 2203.71532708099 2385.4775782444 2386.17331963534
NEG_17784 7.023 469.22571 Xyl(b1-6)Glc(b)-O-octyl [M+FA-H]- C19H36O10 IBSNNVHJJNLMJW-BMVMOQKNSA-N CCCCCCCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 0.87 849.395512677817 818.85737983004 946.516114650688 1049.92190887538 1173.88654639515 996.007911067862 182112.0180044 178131.080885151 186013.15251718 193321.187597965 189825.799389308 186458.354138368 3051.40498673392 3089.09653340844 2758.14669857123 3018.62955122919 3121.01015266423 3275.76531150464 1513.06325343597 1591.03548575439 1763.11622530645 1516.24375511904 1857.55006205322 1719.02336257229 50000.0000157265 50368.9735176064 49149.0129222331
NEG_17800 11.143 469.33145 Biosone [2M+Hac-H]- C30H46O4 MPDGHEJMBKOTSU-WFJWTYAKSA-N CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4C5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O Lipids and lipid-like molecules Prenol lipids Triterpenoids C02283 0.766 234.478764306731 229.103207023802 405.393479629797 269.899681488973 339.158577551904 394.029216824826 360.882764694643 147.473178775116 512.714588507835 854.535666755179 844.372146041758 562.393189239829 4625.96416715875 4275.34750492895 4544.12791522606 4902.32524812539 4715.89768826841 4752.93358510883 129.25033801769 166.148518150668 109.361801955028 67.3726052269875 110.420724058429 62.632106477525 1362.77618604216 1422.84242531757 1375.90902808937
NEG_17877 6.212 471.12967 1-O,6-O-Bis(4-hydroxy-trans-cinnamoyl)-beta-D-glucopyranose [M-H]- C24H24O10 IAVJHQVGTRSIOM-UVMZMRPTSA-N OC1C(O)C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC(=O)C=CC3=CC=C(O)C=C3)C1O Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 0.798 861.032665148102 1091.92606719351 837.090091990884 952.790248099176 1112.75610969701 728.753368916914 45703.028721548 51392.8824977129 48600.0505067534 59466.7976680627 51352.0045821579 58589.4986780708 3536.54242816624 2720.49701627165 1735.01390159124 3201.54698215749 2974.08346791866 2505.76942879222 21208.371702772 25261.4140964546 29790.4083522209 24753.9192883413 27738.8009039894 26480.0390256628 17861.5192590442 17448.1313317679 17445.0413826313
NEG_17916 12.815 471.34802 Corosolic acid [M-H]- C30H48O4 HFGSQOYIOKBQOW-UHFFFAOYNA-N O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC4(C)C3(C)CC1 0.851 19604.4833607462 11227.865850521 15169.2522187341 11290.5098989295 14063.1835987543 11966.3181336667 2915.59785771463 3503.82342302998 3366.25017259495 3217.6763124989 3091.86842631231 4578.55355613513 3051.11189942826 4877.36450974633 8122.65078612576 6618.45463913026 3486.08161050632 5242.11632920986 222.650826684289 2424.01908376481 2418.41869148743 2565.38839267384 640.743919928028 407.466420478113 11231.9508151136 11369.2921817224 11257.9547782555
NEG_17945 1.307 472.15903 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate [M-H]- C24H27NO9 YOTVUKXKJYRTAR-NAJYVHOLSA-N OC1C(O)C(COC(=O)CC2C(=NC3=C2C=CC=C3)O)OC(OCCC4=CC=C(O)C=C4)C1O Lipids and lipid-like molecules Saccharolipids 0.707 160345.013408678 145878.681709659 186.753573557496 126631.936238868 117550.238462092 106737.113047291 1270.62089701926 1724.07720235081 21515.2116624912 20104.6973300155 21178.9371458921 24332.8788891051 163092.620452629 145703.082727046 121505.499777441 116874.189906808 360.43549026809 106621.072704989 69001.7269402346 70019.4431453781 66812.3245973035 68803.0961952803 44.9645905887863 71018.4548380753 14197.4486526121 61883.5534732617 61998.5487353937
NEG_1797 5.751 187.09793 Hydron;nonanedioate [M-H]- C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N OC(=O)CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.928 57391.7776375802 57229.3862850943 74702.8372471693 59228.3666954729 60808.8101917255 55965.7069399891 112084.130992171 108378.923006767 104692.844719075 108807.929012524 113127.465540561 112636.821542853 89954.3885536092 81131.1274119366 81283.4804792071 89756.766351658 95642.5254519556 84016.0852937448 62274.2310263742 60283.3778369536 63523.3202905471 59785.4395563558 82329.558631417 65928.2972750569 77711.316896905 77711.2569085511 77041.4353991998
NEG_1801 0.685 187.10831 N-Alpha-acetyllysine [M-H]- C8H16N2O3 VEYYWZRYIYDQJM-UHFFFAOYSA-N CC(=O)NC(CCCCN)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.732 11214.6663634732 15584.6645084793 17026.7672082283 14729.4039496344 15790.0305915416 11962.3604680849 24631.982239529 19718.1296692745 18969.5816500922 25342.2929183951 19494.7224192178 24759.3630968232 140546.273411332 147405.660248926 142311.155100845 147539.901644748 222765.33133383 142248.777984554 28001.9609412844 26900.5406455299 29104.6447508803 27835.7171869447 41316.5999043074 31050.1484667259 57706.9762488068 59056.6902028477 57584.8697187189
NEG_1807 7.888 187.13303 10-Hydroxydecanoic acid [M-H]- C10H20O3 YJCJVMMDTBEITC-UHFFFAOYSA-N OCCCCCCCCCC(O)=O Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives C02774 0.747 2566.35557841063 3290.40129690398 3772.47826971816 3197.08430040525 2758.43970908965 3007.87568754457 8600.51549041917 8350.67873771833 8196.9792947218 8422.0297251408 8321.92644226484 8910.89959076399 18861.740253102 18170.8953733534 19331.4425661791 18680.5110216196 22690.2681845305 19764.1316678767 7872.38754210696 8418.70125046662 8655.06700268424 8934.47888487593 10035.4316118405 8792.80262345249 10382.1847447094 10268.6559344031 10266.080896945
NEG_1811 2.79 188.03389 Kynurenic acid [M-H]- C10H7NO3 HCZHHEIFKROPDY-UHFFFAOYSA-N OC(=O)C1=CC(=O)C2=C(N1)C=CC=C2 Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids C01717 0.923 1431.21292926145 1407.00426096906 1198.40376822193 1326.80243673359 918.278210895581 856.973322580362 56959.7593514509 49918.0063016715 50903.3445901197 42230.2805396098 33335.0237736985 78940.130997699 9832.47200755312 7593.02938752506 10568.8410756073 4964.03913942832 6057.03801826555 9534.43946646795 9256.60065975721 7140.09440629179 8509.94659647024 8402.21316511037 9496.82710746319 8871.14200762853 22292.7707686658 20725.3381501617 21749.9999805879
NEG_18194 7.155 475.08505 Scutellarin methyl ester [M-H]- C22H20O12 LNIVUWPCHRNJLG-SXFAUFNYSA-N COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O 0.722 252.863105012039 193.057604548258 337.037805987169 115.345334131312 166.62875348825 155.211427944326 2865.38781477742 2745.3520654398 2795.82945838886 2284.03338419982 1961.96897076406 2949.15908491163 5835.73151035522 6123.93622059598 6396.33321669821 6081.18681549257 6272.27541541929 6245.44467112423 2760.45475884455 2717.19470465092 2148.80324018756 2608.07174012238 2831.08672377891 2840.52781344255 2527.24845964795 2657.14367413474 2528.26705272871
NEG_18294 14.503 476.27554 [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] octadeca-9,12-dienoate [M-H]- C23H44NO7P DBHKHNGBVGWQJE-UHFFFAOYSA-N CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)CO[P](O)(=O)OCCN Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 0.866 22178.9708163731 24392.3342614118 21723.9333476025 24992.5631841848 26361.9692254143 27139.2219712008 6902.40691680555 5874.00413003717 5082.16738952234 6619.51923269656 6832.55463706064 4487.83873326325 10733.2043511119 8873.30036824568 8763.60069960056 11244.7763638437 12682.0361157328 8958.14212302694 8078.84358277914 10456.9869398922 7438.89177066373 13279.3049822946 9514.93444469306 11044.0589979934 13814.812829138 13827.9974709033 13484.1218478622
NEG_18335 3.444 477.065 (3R,4R,5R)-3-Hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid [M-H]- C21H18O13 UFDJVOQZZQZYJG-IIDMSEBBSA-N O[C@@H]1C=C(C[C@@H](OC(=O)C2=CC(=C(O)C(=C2)O)O)[C@@H]1OC(=O)C3=CC(=C(O)C(=C3)O)O)C(O)=O Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 0.8 99969.8565430455 99735.1857579144 106225.433135317 102937.474651068 114214.300762048 114103.419980899 226380.290501569 225138.500666883 220256.707822352 225899.81073021 231581.365776412 225534.341431225 37224.7582827682 44836.6078666457 47454.7668581765 48931.3051550745 52893.8758105232 32147.5996394872 119976.832939785 120113.720758926 114755.609242899 118041.967280916 131627.583293615 125826.250410083 151785.286339186 149884.608502493 149885.476065681
NEG_18344 6.116 477.09982 Afzelin [M+FA-H]- C21H20O10 SOSLMHZOJATCCP-AEIZVZFYSA-N CC1OC(OC2=C(OC3=C(C(=CC(=C3)O)O)C2=O)C4=CC=C(O)C=C4)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.894 4613.86672531695 3346.78837454999 3969.38170219539 4421.84115504394 3992.49777867499 3852.53252062027 21156.0749106733 19526.7729755511 24558.6941636105 24935.5606133002 18220.5117095236 21421.0952608323 295515.254122699 267482.091763369 301621.614720792 273539.069583644 286070.100750628 310967.484054154 77779.7842597029 68577.2417740623 68657.8168267255 70833.2305325806 70119.3384209961 72426.9595488361 120668.924750538 120666.246546484 118104.279672175
NEG_18345 6.451 477.10056 Isorhamnetin 3-galactoside [M-H]- C22H22O12 CQLRUIIRRZYHHS-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C4=C(O2)C=C(O)C=C4O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.788 710.532148158129 118.744480450596 248.726965987492 100 1.02856563610227 70.2418336711076 62437.9117645265 59374.9324366354 61634.4459213464 55054.8824664052 56630.9377237584 58906.7231141056 24979.113638387 32942.7059122842 28853.4152919237 31562.6945643989 37350.5257669697 29997.1708431549 387.121540728932 1143.45625176332 1818.90793232488 391.901137032092 430.230871817177 384.823206974366 27401.3321534981 25665.9372289849 27394.7709341538
NEG_18346 6.56 477.10184 Isorhamnetin-3-O-glucoside [M-H]- C22H22O12 CQLRUIIRRZYHHS-LFXZADKFSA-N COC1=C(O)C=CC(=C1)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C4=C(O2)C=C(O)C=C4O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.861 1989.40952826022 1678.84131491621 1776.82181956117 1820.09334476183 1882.39451910523 2298.8372389086 3323.17093601826 3417.67822028383 3285.77231838276 2834.26841160149 3225.93573137226 3168.8332880925 21087.218498063 24316.7695599088 24501.8568758752 22487.0614715943 25672.6524155732 23251.8235117168 71573.8332592909 69357.3474333562 72206.5533736598 77057.720270599 79418.506845702 73740.9561477864 33991.8938191278 33956.7155559595 33956.6949276072
NEG_18352 4.748 477.10995 3',4',5,8-Tetrahydroxy-7-methoxy-flavonol 3-O-alpha-l-rhamnopyranoside [M-H]- C22H22O12 PTUBUBVQXWVBPI-QJCKQCIOSA-N COC1=CC(=C2C(=O)C(=C(OC2=C1O)C3=CC(=C(O)C=C3)O)OC4OC(C)C(O)C(O)C4O)O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.726 15879.8246618915 15611.6481518416 14231.2257143448 15000.4023761416 15882.2975258588 15857.1197053694 178548.426311704 137833.927644449 181474.391604642 184925.460236288 154251.368582548 183789.866587089 12875.8990146809 15432.1467501605 13904.1960960558 12825.217407162 11329.3707073553 12412.2330561004 17037.9430962878 18487.0509392068 18669.4353444045 19271.1729606412 18686.1403307621 18461.0504633656 67667.9279116849 67814.180022983 67667.8988634314
NEG_18360 5.372 477.13776 Calceolarioside B [M-H]- C23H26O11 LFKQVVDFNHDYNK-FOXCETOMSA-N O[C@H]1[C@H](O)[C@@H](COC(=O)\\C=C\\C2=CC(=C(O)C=C2)O)O[C@@H](OCCC3=CC(=C(O)C=C3)O)[C@@H]1O Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 0.72 1719.91720584332 2259.34559484887 2331.64358969601 2281.46408708546 2672.21542079569 2175.88381645834 60369.0746603175 55910.3381489479 55331.7884400246 58432.4207985364 60151.7105736633 63457.417692911 1567.53735245184 1934.6712198984 1898.86328490945 2539.86391192494 2772.89993322261 1505.53968824878 1073.76188848196 1315.84423976323 1285.2840899566 178.612676990189 1144.15989091171 304.925740704472 19333.6281029886 20138.9460732106 19330.416867509
NEG_1840 5.855 191.01823 Scopoletin [M-H]- C10H8O4 RODXRVNMMDRFIK-UHFFFAOYSA-N COC1=CC2=C(OC(=O)C=C2)C=C1O Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins C01752 0.809 10335.7340645948 10993.7614665235 11066.4583226089 11619.4347203668 10763.758376187 12539.451210616 8014.68956535959 8254.03896850706 8685.19478554839 8729.84517051877 8380.77065398791 8876.38169616752 11342.1493489611 1345.03560535975 11960.7482962472 12373.8140533656 12927.3957840234 13309.912850762 1603.86768885212 1124.33213017578 2566.85063381132 1002.66391217811 1049.59398240419 2093.27828810124 5270.93458696399 5325.74309757511 5324.53453562651
NEG_18458 12.996 478.29114 2-Azaniumylethyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate [M-H]- C23H46NO7P PYVRVRFVLRNJLY-UHFFFAOYSA-N CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO[P](O)(=O)OCCN Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 0.728 4493.60015678651 10057.0347947485 10949.6677543005 11345.0659175666 12207.9461945816 11465.6701206503 2470.34409239697 518.215070789577 1138.84693853055 847.478332348676 878.064078531677 693.30322136423 10369.7840208488 1835.23748730757 2178.32448819557 1552.88832116829 811.97550142144 1263.29607248857 5780.72128367313 3294.76304871923 3058.53943235767 3151.15462947385 2835.5953366097 3801.43894649536 449.168684345365 333.997342609313 448.982556141278
NEG_18513 5.162 479.08002 Myricetin-3-o-galactoside [M-H]- C21H20O13 FOHXFLPXBUAOJM-UHFFFAOYSA-N OCC1OC(OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(O)C(=C4)O)O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.811 38306.0437786682 24293.5689980385 26572.1245810204 27179.1034593827 24546.1229357972 23107.1433356222 1799836.96259799 1741650.23173422 1865500.18832952 1958023.83463358 1979576.56260334 1991282.20410424 51512.3707002699 49307.200441767 54358.0905141984 46642.9956826756 45150.1053248981 45501.6422527117 29064.8080588052 26334.5211337419 24956.9673721529 25350.1011287437 23845.0399996311 28286.2017204459 708712.000699168 730505.817249566 672550.698344718
NEG_18514 5.284 479.08017 Gossypetin-8-C-glucoside [M-H]- C21H20O13 SJRXVLUZMMDCNG-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=C(O)C3=C2OC(=C(O)C3=O)C4=CC=C(O)C(=C4)O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.876 47703.8128484432 43749.0586342108 37519.7030348479 36282.5503590849 35050.8920179638 32536.6753417497 93676.8273723811 97771.9131092211 110791.659447577 114544.517901371 120769.930319983 116585.533852499 138302.720917325 128844.417557974 120190.554278403 124858.350586931 125030.739233353 120399.52902225 43777.0116205497 33250.5152576103 33165.9981572589 33730.4755930595 35019.1710859457 34383.6034524057 65407.8757915404 94800.093670004 64605.3273602337
NEG_18527 3.79 479.08344 Myricetin-3-Galactoside [M-H]- C21H20O13 FOHXFLPXBUAOJM-MGMURXEASA-N OCC1OC(OC2=C(OC3=C(C(=CC(=C3)O)O)C2=O)C4=CC(=C(O)C(=C4)O)O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.768 15892.6036392027 12859.301222262 23984.7768052411 27797.3037368383 16181.8232107649 13905.8255523194 221964.830678087 230861.548358023 221001.873136906 233179.216158393 229335.485851078 233488.684917637 88871.0916088141 100126.00834437 107879.211755655 138962.347475977 104985.527661767 132227.087458293 87917.9197747276 83807.7180525034 85764.9033563209 89136.208165324 88453.8345390327 89701.5434835845 135082.866368867 140075.196373762 145721.065424396
NEG_1853 0.664 191.02034 Hydron;2-hydroxypropane-1,2,3-tricarboxylate [M-H]- C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N OC(=O)CC(O)(CC(O)=O)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives 0.963 1301561.90992224 1348923.09248303 1273638.11023226 1244698.0385564 1260089.47368655 1304644.86855189 1169033.51926838 1168038.90479462 1200095.62208562 1678521.46868669 1693200.51665653 1769187.61491274 1601112.11373349 1603086.58211132 1502926.47838129 1479327.96022863 1482039.33289391 1518669.00151509 1415263.70189616 1409854.80179514 1403483.21270364 1447534.99102405 1149100.82996931 1550745.78161121 1328438.37784395 1639064.22730231 1327265.03094807
NEG_18633 11.507 480.30792 Phosphatidylcholine lyso 16:0 [M-CH3]- C24H50NO7P NEGQHKSYEYVFTD-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC(CO)CO[P]([O-])(=O)OCC[N+](C)(C)C Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 0.809 117486.160735117 110051.635511452 110929.614379087 126359.956078339 129384.29617246 131471.426371231 76930.880651736 86825.1772172667 70727.7627401254 78136.1090644815 77202.8468652207 84392.1174205786 757754.826585267 801192.332806707 715369.208939972 823906.842194512 830612.451103825 838332.131800187 302469.982270514 275544.697275429 278416.555128924 300072.931477253 294225.169649865 307176.04915411 310839.652506111 302505.212198322 310832.114520621
NEG_1867 0.616 191.05879 Quinic acid [M-H]- C7H12O6 AAWZDTNXLSGCEK-LNVDRNJUSA-N OC1CC(O)(CC(O)C1O)C(O)=O Organic oxygen compounds Organooxygen compounds Alcohols and polyols C00296 0.92 143612.512929515 135474.344135079 172888.479350913 151009.954659787 158198.910153991 175614.04095113 104471.175849174 106786.464672658 106936.983743721 101381.372596541 101389.712106313 96329.9005795551 422806.388240095 388035.209397742 308786.992660249 356978.223709666 302982.309993387 305576.192130587 385223.224753821 369298.372054677 349928.293476459 345769.48809424 347220.447181321 353548.401585875 225835.671064232 235497.782590849 232498.000122211
NEG_18683 4.159 481.09579 Apigenin-6-C-arabinoside-8-C-glucoside [M-H]- C25H22O10 SEBFKMXJBCUCAI-WAABAYLZSA-N COC1=CC(=CC=C1O)C2OC3=CC(=CC=C3OC2CO)C4OC5=C(C(=CC(=C5)O)O)C(=O)C4O Lignans, neolignans and related compounds Flavonolignans 0.739 11500.7849303061 12307.6399949279 10468.6240481805 12387.6009934492 10308.237519648 12424.7738485164 100930.545426183 103293.170902684 169820.131683763 166634.019843 165941.004273199 157349.792761547 10004.2750957774 24486.7334332555 12508.9544626862 26622.4642497586 10993.5645278799 12574.1885007959 18335.9503221624 9809.680455837 9822.2020000508 10277.2035036498 9591.23100877907 11704.4533211645 63971.3532691087 70424.3360726595 70387.6698407218
NEG_18824 3.058 483.07593 1,6-Digalloyl-beta-D-glucopyranose [M-H]- C20H20O14 LYGRISUQIZNHGM-UHFFFAOYSA-N OC1C(O)C(COC(=O)C2=CC(=C(O)C(=C2)O)O)OC(OC(=O)C3=CC(=C(O)C(=C3)O)O)C1O Phenylpropanoids and polyketides Tannins 0.862 6723009.29027708 7111487.86530465 6577540.43746303 6802030.71971222 7424808.95221223 902524.063675209 1028881.59903897 981127.802644371 978640.702538528 995312.268660964 1005830.72323628 1020864.89877126 228567.223570028 99167.7943658468 113556.923763645 130759.967622896 200503.646459885 125786.781237369 287884.166145356 108200.835926426 173089.042386705 169936.33405524 114444.71898857 118447.587927788 2788708.50105946 2881005.80027428 2788173.35775695
NEG_1899 0.602 193.03526 2-Dehydro-D-gluconic acid [M-H]- C12H24O9 VBUYCZFBVCCYFD-JJYYJPOSSA-N OCC(O)C(O)C(O)C(=O)C(O)=O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.898 45288.6457859154 49812.5584587331 44341.412934219 49229.8414589591 47953.1613300963 46376.4624872512 79711.0237063866 76812.0718941517 71175.7900708549 73844.4117328977 69644.6922273575 72348.7880120193 164165.852648356 153760.102824825 161446.329821688 170160.200237779 156778.672717077 165202.433378173 514576.153785352 523021.128908627 517958.069544321 472005.671117859 476510.290048631 528439.517488299 152437.484386513 149711.124502756 152434.157237565
NEG_18994 11.935 485.32602 Quillaic acid [M-H]- C30H46O5 MQUFAARYGOUYEV-UAWZMHPWSA-N CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O Lipids and lipid-like molecules Prenol lipids Triterpenoids C08972 0.752 4919.39920331313 7261.25503923645 4964.38100948379 5340.26520248309 5642.13889526739 5596.66963554639 5617.14913096081 11185.2108693001 4102.36994893905 4459.00433137789 8377.47045119226 11638.3035415831 8445.40855201192 7866.78844686545 9946.66775274876 7279.73125509612 8983.53793944956 9382.1052983485 10815.3884805434 10954.4018876325 10368.6532331071 9665.59696331376 11084.2932543536 13191.1025122809 8335.00001427538 9138.20113494944 7913.879674101
NEG_1900 4.992 193.04893 Ferulic acid [M-H]- C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N COC1=CC(=CC=C1O)C=CC(O)=O Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives C01494 0.798 1003.47982006495 1849.32130503939 1799.79924920563 1540.43400284499 999.417743372181 3534.36685248901 60093.5266045911 55568.5375200611 59681.678097652 58570.8273421015 59598.5576014219 56084.3449344147 10434.2102339682 9000.23445057599 8519.22432516182 9089.26668664393 10530.183791173 9534.12742935198 11020.9308689601 8987.84806319038 8514.50617122404 9515.91218957485 9428.85078705741 10284.678256194 20267.0658775879 20267.0611129014 20179.4856593582
NEG_1901 5.629 193.04938 Cinnamic acid [M-H]- C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N OC(=O)C=CC1=CC=CC=C1 Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids C10438 0.829 9704.74965763421 9836.65744674898 10273.5716690208 10612.8906615497 10625.3511359696 10571.9707541852 170112.489897455 161509.011020866 166964.724541086 167984.970678649 175898.632214302 170811.272660705 5918.62557496206 5551.26406017769 5301.01654344226 5948.92231442411 6320.8025124076 5472.40602327119 6765.39554748541 6393.27639246037 6242.87057941336 6431.83855665807 6541.86205958151 5864.01344894252 34758.4570538238 35739.4145947738 35730.3290079236
NEG_1902 4.441 193.04944 3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid [M-H]- C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C=CC(O)=O Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 0.918 2784.31220735557 1603.75637602384 1901.62419236887 2597.44827494194 2147.7547197858 2201.36639059695 631016.241082798 600984.971344319 600612.872261398 619829.849257904 636959.264276936 640481.77384094 45751.7852726588 42876.1984675195 46594.0575181928 45265.2540832863 47589.0803413791 46573.6570876558 37071.0547065915 35807.9625296582 36398.797181284 35614.5262913737 37106.6623758238 39937.9007493417 201150.573516461 203582.655376352 201154.02379361
NEG_19023 4.659 486.25739 3',4',4'a,5',6,6',7',8,8',8'a-Decahydro-4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-, (2R,2'R,6'S,7'R,8'aS)-spiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalene]-7(3H)-butanoic acid [M-H]- C27H37NO7 WENVIACWNHYPLR-KUNUJKOTSA-N C[C@@H]1CCC2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]13CC4=C(O3)C5=C(C=C4O)C(=O)N(CCCC(O)=O)C5 Organoheterocyclic compounds Isoindoles and derivatives Isoindolines 0.734 731.805992561072 832.32495403715 668.38881923161 986.796292886167 793.257894928283 1180.10650555825 38050.1893109369 36904.7686089971 37314.244023673 36482.8309951485 34489.7183406343 37955.1031258787 55727.6212970328 53976.832482669 52113.5345961491 53334.0561098825 56117.1921582204 56240.9326354097 2872.75467206568 3074.33806417323 2576.2326306311 3102.25385984132 2900.81693430592 3021.74106402702 19438.934243794 19072.1794728109 19437.7733291757
NEG_19076 4.72 487.1261 6''-O-Acetylglycitin [M-H]- C24H24O11 DUBPGEJGGVZKDD-PFKOEMKTSA-N CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O 0.747 3499.83691571746 3292.04408130661 3644.70269805435 4370.82340758154 4291.41622526596 3935.64889598652 29980.6977942329 29458.9815219392 28426.5846018898 30550.1775295547 33244.4303577975 31572.8545714126 296.698101203836 1153.38292019067 407.478464018686 363.859812559881 505.816734957951 582.605865461467 493.548118606273 352.887610434679 314.675895598308 334.450559374414 65.2555065416435 105.697848672014 8613.00000170592 8674.14855877351 8537.99842763421
NEG_19096 8.181 487.2149 Flemiphilippinin A [M-H]- C30H32O6 VBTMMYSERQFPPK-UHFFFAOYSA-N CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC(=C(C=C4)O)O)O)C=C(C(O2)(C)C)C(C)(C)C=C)C 0.745 4586.77685141961 4741.1843246553 5286.16272767829 5334.34943011247 4929.86211733637 5105.48399641182 1167.08830005345 1823.9824531729 2041.62405182893 879.81825180886 835.157398381659 707.153541970855 474.991739669246 272.553413331804 131.680504248074 293.978683970777 319.970445203256 263.246257852596 121.283212463801 187.999974811299 191.128138466099 171.705626403982 187.227752313265 216.452057276073 2368.86568203739 2369.15122848455 2315.83477377287
NEG_19104 4.426 487.24158 7-Sulfocholic acid [M-H]- C24H40O8S RRVLNNMINXAIKC-OELDTZBJSA-N C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)O[S](O)(=O)=O Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives 0.713 37.6438010219952 219.291154015907 9.24036939682269 105.583157174581 85.4668275113815 36.1517688012293 2802.78243914995 4204.87024732265 3958.35100888149 2164.00297142572 4246.25163211872 3228.93723528095 110241.103728616 104021.308425871 108713.721351321 102000.08481869 106445.173531263 111079.858777053 1417.65954651364 1608.34922795709 1139.29163004836 2037.1083549648 2048.71545522604 2898.07357060862 11480.5589859956 14454.3546524516 11486.2912533892
NEG_1912 7.495 193.08604 Butylparaben [M-H]- C11H14O3 QFOHBWFCKVYLES-UHFFFAOYSA-N CCCCOC(=O)C1=CC=C(O)C=C1 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 0.764 66231.9832824224 66930.7061983421 89038.0752220201 71773.8069661705 70146.7001566255 68496.4296927091 59501.3996231297 56827.3876211281 59432.2395510773 59037.8424370519 54862.7478806326 57143.3066152238 62420.4770354994 61078.9153347026 59253.5985131744 58442.2923525239 80886.0247674238 60042.5630165132 65830.0587832432 62876.0236713178 60735.6001071625 63791.8926575881 86627.2288910199 66672.3404732739 64531.7151259256 63684.7188921475 64532.868345096
NEG_19120 12.16 487.30893 Polygalic acid [M-H]- C29H44O6 VZRKWGPIZJDNHC-RFBWYFLRSA-N C[C@@]12CCC3[C@@](C1CCC4=C2CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C 0.746 3289.15795054395 3858.84490997774 3480.68297115293 3670.27071689467 4571.88317183879 4055.30545792019 6528.85879425028 5732.69508517888 6006.86951766762 1133.4451907441 6338.90667823823 5360.61980827512 2280.59141717928 511.588872699244 2162.53818835591 486.969531414311 2754.50326538646 1949.84890796271 1622.82534255518 2254.38419394064 1292.49812091597 2076.75064046539 2348.02443355306 1369.69245963085 1842.09025558405 1841.63574892516 1719.64190312107
NEG_19122 9.32 487.33865 Asiatic acid [M-H]- C30H48O5 JXSVIVRDWWRQRT-DXNSERCBSA-N CC1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC(C([C@@]5(C)CO)O)O)C)C)C2C1C)C)C(=O)O 0.801 2727.60905746846 2554.52977197557 3222.66922840985 3271.37497410563 3219.77387633467 2803.23873274114 3093.54455370761 6654.74121241859 2967.48740488499 2738.8602167858 2949.94393652905 4267.19475214526 1026.37968318766 1142.06093403914 1114.2601289845 1066.00714773806 1086.10948952284 1095.05441743443 379.504054623553 438.399819410194 428.300014403431 536.657267445293 395.067628078336 623.878492875824 2266.83683765425 2071.58727645907 2073.42105105718
NEG_19125 12.669 487.34332 Euscaphic acid [M-H]- OXVUXGFZHDKYLS-QUFHAEKXSA-N C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O Lipids and lipid-like molecules Prenol lipids Triterpenoids 0.788 7073.45569928373 7425.38658335241 6314.81804121092 8305.60562319491 7123.61213176622 8345.56218652722 2456.7822312761 2324.5265620999 3935.18224915948 1551.19512893969 2911.4504948411 2398.83596454191 1362.34601248595 1406.12109796798 1485.37025739638 1373.18484988984 2070.70609189794 1843.74422455919 336.89368724056 286.577954929743 1293.66157730496 723.718061296544 543.778664004827 580.631791301977 4467.25955291126 4335.19724604454 4329.07140961601
NEG_19320 4.771 491.08157 Carminic Acid [M-H]- C22H20O13 DGQLVPJVXFOQEV-NGOCYOHBSA-N O=C(O)C1=C(O)C=C2C(=O)C3=C(O)C(O)=C(C(O)=C3C(=O)C2=C1C)C4OC(CO)C(O)C(O)C4O 0.71 7129.40677779151 8468.26865456096 7807.09960195689 7590.76236975742 7740.98408156263 9807.06437833007 17610.3799026085 16244.0823124029 15108.6670760059 12633.621833394 11532.4123556441 16083.3830067877 23652.1305792378 22521.1053058244 21992.4045245558 25367.5572959489 12591.0023459453 19853.5148102063 12627.8249215617 15972.7983510275 12560.2782039029 14766.5395801338 13675.2986493756 14830.9649693165 11534.9577872556 10296.9463270352 11389.5318754232
NEG_19322 5.2 491.08618 3,3'-Di-O-Methylellagic Acid 4'-Glucoside [M-H]- C22H20O13 PNYQFRZBMVRYFC-CGWYSGAGSA-N COC1=C2OC(=O)C3=CC(=C(OC)C4=C3C2=C(C=C1O)C(=O)O4)OC5OC(CO)C(O)C(O)C5O Phenylpropanoids and polyketides Tannins Hydrolyzable tannins 0.912 58707.9357732013 60833.0103105258 60549.4525368702 62657.4658788374 59978.8880549955 57548.5097197797 1744.08722974573 515.598839326514 288.04362356231 2694.96105022395 778.132681158331 116.376254035725 806.657065162343 528.228191351881 1225.98274617153 936.448472651158 635.720301582691 541.805852401206 10865.9025284173 11102.1936607613 10363.9430872449 10948.6444787488 8476.77483748521 12256.9972578553 3191.06241889414 4261.60534916287 3412.48518152488
NEG_19323 6.041 491.10773 Malvidin 3-O-glucoside [M-2H]- C23H25O12 PXUQTDZNOHRWLI-OXUVVOBNSA-O COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O)O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides C12140 0.835 5749.14432114165 3108.57164129781 2612.51373191632 1366.06065352119 1553.34731209302 1631.66863980549 5757.47544447823 2888.20828299433 3095.28776639837 5516.50606833468 7650.37529070147 8259.55409075847 2733802.99722873 3093205.2762058 3111930.70032984 3101581.35547971 3518605.82647876 3061972.48113379 20398.8236905381 15374.7900464256 23169.2392475614 21281.7078537193 23226.2062205459 22393.7497891188 809575.750992113 813864.203591675 785604.562608035
NEG_19325 6.164 491.11615 Aurantio-obtusin beta-D-glucoside [M-H]- C23H24O12 LQYQYAJWKXDTHR-PHVGODQESA-N COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C3C(=O)C4=C(C(=O)C3=C1O)C(=C(O)C(=C4)C)OC Benzenoids Anthracenes Anthraquinones 0.732 16017.3178948365 17918.3174427817 18405.1297399882 18692.9816995981 19394.5360578347 19919.4039074575 115984.824982454 105019.170441627 99932.8468895207 98926.5662491019 91322.628594767 90200.2131767185 221291.419610562 217316.519921288 215564.302027957 235167.941463332 227428.218188985 254905.318910508 136528.313037718 133080.015049892 117165.608771034 129868.587309466 119333.188330081 102839.121574419 91647.6752955248 91688.3975623378 111845.537953677
NEG_1933 0.604 195.05087 Gluconic acid [M-H]- C6H12O7 RGHNJXZEOKUKBD-SQOUGZDYSA-N OCC(O)C(O)C(O)C(O)C(O)=O Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives C00257 0.924 699605.818761728 680400.69782919 697760.670273658 753375.37772279 640347.997308316 711545.041453803 741516.728777673 684560.230687384 679573.464918996 718513.827562593 677027.590997542 726101.109003714 1163940.1352491 1135908.98156247 1211505.94077732 1247275.87985766 1158276.13986906 1188244.58999959 1450825.05089599 1472080.92604714 1429979.72690922 1349757.68438116 1379279.06788752 1445736.23978012 851711.167152699 851720.619374803 856487.948075619
NEG_1935 4.573 195.06535 3-(4-Hydroxy-3-methoxyphenyl)propionic acid [M-H]- C10H12O4 BOLQJTPHPSDZHR-UHFFFAOYSA-N COC1=CC(=CC=C1O)CCC(O)=O Phenylpropanoids and polyketides Phenylpropanoic acids 0.804 8646.7384089868 9861.80382109904 6979.22161413112 7766.2542352258 8639.27874532205 8359.16302048716 76976.2120499534 74145.8628714501 76011.5177864925 78511.150602748 79535.0750695077 78290.7318032947 37827.8453351814 36961.5710731099 35987.1549701469 38088.5855735234 39190.0777376579 38110.6217814456 43330.907162183 45559.4493749574 43678.3393657828 47277.85125548 47884.9814944157 47154.0290509253 43212.0280446769 41467.4704827831 43218.0547641703
NEG_19371 8.697 491.29996 2'-Deoxyinosine triphosphate [M-H]- C10H15N4O13P3 UFJPAQSLHAGEBL-RRKCRQDMSA-N OC1CC(OC1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[N]2C=NC3=C2NC=NC3=O Nucleosides, nucleotides, and analogues Purine nucleotides Purine deoxyribonucleotides 0.736 23.5806167748138 67.3519492551894 14.3249299037596 17.3201873997246 45.5979553555153 37.1870311998051 306.511036028034 757.967971490822 1132.03101362532 1867.03863055307 4900.91189978655 1067.3561510396 16827.7506380509 16089.9330431479 17778.7434351742 16984.0676795738 17492.2553030094 18256.5345342937 371.477956800048 308.062330863442 368.641054213205 201.441655130566 336.040842601363 292.902619357074 6304.65812664491 5942.39508906102 6307.92889697222
NEG_19450 4.869 493.09451 2-(3,5-Dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one [M-H]- C22H22O13 SCHVWZLYQPLPJV-SZLBXBRSSA-N COC1=C(O)C=C(C=C1O)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C4=C(O)C=C(O)C=C4O2 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.852 8616.34890916296 9181.61837932501 8459.47065952497 7490.59127628228 8571.91529041783 8260.82185622932 226632.452083598 178932.636218291 211245.295005782 222338.703608113 217728.144094863 222860.98497105 5200.0730502618 1599.76588733807 5378.23189201311 2396.60703731304 4020.9673243529 2970.70498806824 2674.06559575045 7169.24962824586 2152.41781141202 2748.45042255499 3246.91678330534 2166.31981790515 97577.6046313355 97853.3670598534 97577.630222232
NEG_19451 5.367 493.09695 Methoxy-myricetin-3-O-hexoside [M-H]- C22H22O13 SCHVWZLYQPLPJV-UHFFFAOYSA-N COC1=C(O)C=C(C=C1O)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C4=C(O)C=C(O)C=C4O2 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.795 27065.7541692246 29750.5120234395 27071.5703961925 27598.5088914837 29515.8509735389 29478.3145914638 82238.2840413969 84549.8031704478 85460.3738639477 80386.774139231 84678.4970594171 83561.4258612525 6268.16160096347 7372.68233762375 7293.62871400077 6630.95864878406 14998.3002120819 6969.71623671193 14609.2396309411 14002.8785465979 14992.8543297743 13899.9130634386 17449.6132652459 14621.8410122083 43317.5270066624 43325.557560152 41022.0874918026
NEG_19479 6.881 493.20862 Rubranoside A [M-H]- C25H34O10 LSEDQFLRUJOXDX-SBOHWPTNSA-N OCC1OC(OC(CCCCC2=CC=C(O)C(=C2)O)CCC3=CC=C(O)C(=C3)O)C(O)C(O)C1O Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids 0.774 474.29672457554 390.289589547079 709.246082437002 1020.74960819638 444.759180578061 1105.30348341941 4199.00802996503 9949.96273082747 3957.30652008931 3014.17734641634 4156.55989404547 10670.1935961894 13017.5148996576 13306.5333696241 13008.8298274383 13080.3037389534 13034.7449699916 14438.3847464093 1356.85651454103 845.280518950322 1155.66226351368 1398.06082188205 1081.48598338919 1504.30842702462 6471.05976353892 7293.41978435996 6472.28552131595
NEG_19483 7.104 493.22534 (6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methyl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside [M+FA-H]- C21H36O10 RSKTWDAINBIMPD-MCVCZSGFSA-N CC1(C)C2CCC(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C1C2 Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.762 3622.45102365012 3385.85139061359 3048.39246522708 4029.37864720403 3329.04722731012 2431.51834037666 40192.1453496843 38608.3372211213 40323.8192009617 42146.5384740344 42185.4422465221 41178.4377633486 1858.34411695065 2717.4528770094 5631.35881760709 2147.89877584303 2410.78280843435 2669.86755976721 720.996285227499 782.907018658386 760.938033761149 1003.05524436385 569.124465050976 927.382097802004 11920.2347530894 11956.3127327115 11956.1302476004
NEG_19697 8.888 497.16663 3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid [M-H]- C23H30O12 PEERGVFNQUXNQA-UHFFFAOYSA-N CC(C)(O)C1CCC(=CC1)C(=O)OCC2OC(OC3=C(O)C=C(C=C3O)C(O)=O)C(O)C(O)C2O Lipids and lipid-like molecules Saccharolipids 0.739 12082.3721605435 10304.8478809877 10788.3413683904 10587.6479570219 8747.01095393692 7905.28393349009 3222.43868853077 1349.21146732464 732.716373834418 2256.54795428101 1320.24721366522 2137.86634967358 3268.45031187059 2481.71954568773 1805.55385212076 2816.62780199528 3671.24270506585 1797.80813847914 703.538933022312 1316.22373844784 1885.64571663036 1324.06773044704 1513.73966383699 1734.56971795677 3726.59030996106 4602.65955606684 3983.55342979435
NEG_1971 3.693 197.04428 Syringic acid [M-H]- C9H10O5 JMSVCTWVEWCHDZ-UHFFFAOYSA-N COC1=C(O)C(=CC(=C1)C(O)=O)OC Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives C10833 0.845 6418.13211232744 7252.75029520619 6158.45118996871 6048.03602727462 5756.75276743082 6807.81917146107 46874.0751974357 44651.2227197927 44710.6950017582 46638.2008522443 44342.1495979319 46975.6596939746 28694.8056011591 28222.5244845249 28303.1106542673 26964.4212766582 30118.694530847 30196.1111409993 16180.2505661131 15341.7528387013 16539.6908691325 17152.9373601598 18012.1930430573 16300.9710281758 24655.6362723146 24656.5225557526 24353.0886944029
NEG_1972 4.69 197.04584 Ethyl gallate [M-H]- C9H10O5 VFPFQHQNJCMNBZ-UHFFFAOYSA-N CCOC(=O)C1=CC(=C(C(=C1)O)O)O 0.709 60053.8197727039 58456.9461395268 58554.6277400001 58982.7254548029 63045.7418022271 61906.5979432183 299472.381925723 323253.45040139 306172.780477679 351537.9570046 316005.382335248 335157.511900937 88905.5886423458 89258.939691058 88701.5067622873 91329.3594070814 92719.9425012347 93265.2273853848 20528.1273442942 21698.0380362871 22898.1412972049 24015.2533748881 24783.2613243915 24889.2680838693 127877.398257481 128496.991034223 126064.409550172
NEG_19724 12.948 497.32614 Poricoic acid A [M-H]- C31H46O5 KVAQLXUMUVEKGR-SMFZDKLCSA-N CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O 0.732 207.569768271872 734.844810079855 787.026826100421 34.7538656401834 409.479213687262 495.331677615658 76636.7721092961 78516.9500422683 89847.8279459861 89531.5717950876 90405.6215996983 89966.6701623642 3782.84330145168 2699.54613767927 2835.31105513465 2734.11923440663 2921.97590394703 2678.66685797396 3118.53831290471 3845.11496786849 3298.04246935189 3451.75811710934 4214.85111555573 4116.16734156901 23885.1269767136 23891.2787107282 23608.6252988687
NEG_19965 10.552 502.29312 Phosphatidylcholine lyso 18:3 [M-CH3]- C26H48NO7P JPMIFOSJPGRLCB-IHDWIWDKSA-N CCCCCCCC=CCC=CCC=CCCC(=O)OC(CO)CO[P]([O-])(=O)OCC[N+](C)(C)C Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 0.833 26497.9757735256 27870.4737853133 28443.1032291613 29373.8679331201 27810.48627971 31464.6378226954 16728.5937192711 17477.5279921832 17153.5334177389 18065.5864408394 17440.7822224219 18251.3375636513 53613.4335072556 51240.424372585 54343.4689474713 56317.8233817243 57643.1232687568 56810.1472583439 18671.9799947344 19458.7453694328 18599.6486131376 19211.3030150189 17811.8302633483 19439.2458131521 27896.8203875781 27728.845538115 27726.4300849897
NEG_19992 3.581 503.08115 Hypericin [M-H]- C30H16O8 YDOIFHVUBCIUHF-UHFFFAOYSA-N CC1=CC(=O)C2=C(O)C3=C(O)C=C(O)C4=C3C5=C2C1=C6C(=CC(=O)C7=C(O)C8=C(O)C=C(O)C4=C8C5=C67)C Benzenoids Pyrenes Benzopyrenes 0.715 1516.93545760642 929.615061574207 1260.24082623704 1511.94826626152 623.625930724278 1231.93206422646 280152.565926897 327194.286182915 336889.042456138 346135.737006101 326982.41596179 358629.745871277 1517.24547842015 2179.95290276854 1155.92643117079 465.30541682737 1000.97808454591 203.338304930634 274.111637903481 1030.51887823589 817.965905580436 1488.79501928823 271.469483505865 617.450406614125 88264.3418910677 94879.0064606571 94870.0344694062
NEG_20009 5.513 503.15402 Melezitose [M-H]- C18H32O16 QWIZNVHXZXRPDR-WSCXOGSTSA-N OCC1OC(OC2C(O)C(CO)OC2(CO)OC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates C08243 0.729 10873.52984562 11795.9941808921 10929.9745003142 12528.3029852805 12815.8625018552 14491.4550378634 7813.30080140594 9157.31714604398 9269.50928398978 12123.6169641251 7968.36244253956 10635.3571503202 1115.83826556274 796.891003092364 890.372718907673 1627.73753124951 1448.41186479033 1491.89623837871 1078.92548083413 886.48597498712 875.737774115392 978.733112730568 1173.7641335727 1369.84404135595 4518.9025220997 3883.12695517838 4528.59388432568
NEG_20012 0.67 503.15979 Raffinose [M-H]- C18H32O16 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N OCC1OC(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates C00492 0.809 79871.6743571811 83571.6710722124 81698.5795764635 83127.2898040079 83059.6822717442 84038.4518534622 30379.4031048417 29446.1712241271 29398.9426916486 31126.8820814979 31897.0427094408 31083.4004057553 33589.8890134603 31132.6728865517 29938.2205640335 31764.6543663056 30792.152235956 31890.7020903517 51839.4962848212 50801.9873082101 48225.940373846 48548.6695674003 50813.2519325746 50589.0860197746 44533.3350684274 46582.5637643974 46523.7631544797
NEG_20074 11.004 504.30737 Phosphatidylcholine lyso 18:2 [M-CH3]- C26H50NO7P HQNGWMLDFPEZSR-NFYLBXPESA-N CCCCCCCCCCC=CCC=CCCC(=O)OC(CO)CO[P]([O-])(=O)OCC[N+](C)(C)C Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 0.834 137926.905118832 143149.235389261 150279.184453222 152035.051887788 152812.466433006 158866.368291993 77051.0497684618 73437.5804094461 73495.2867722677 75094.5278067854 74990.9797130364 76940.0784676597 174654.064830719 180137.656528806 173086.543336463 184961.131226637 192757.827486903 183739.882204494 272442.471826046 264798.021270868 280563.290421637 283084.564657273 281922.363102668 282295.252421927 153811.482143251 150864.359615145 152635.999963638
NEG_20113 5.83 505.095 Quercetin 3-O-(6''-acetyl-glucoside) [M-H]- C23H22O13 IGLUNMMNDNWZOA-LNNZMUSMSA-N CC(=O)OCC1OC(OC2=C(OC3=C(C(=CC(=C3)O)O)C2=O)C4=CC(=C(O)C=C4)O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.744 1718.82986718343 567.705185848175 1066.5156495275 1789.28213484907 1147.47865527102 766.682526759323 6072.9122507788 11250.1820396709 11124.5071814957 9995.84703483317 12208.2800078466 13004.4908106684 248677.251613046 257414.704463117 228223.685700565 252380.783096541 248672.529581087 178756.285735891 5699.38342276218 6066.83510848952 5862.56184126302 3802.69394384379 5971.03405503221 5681.95113351382 63291.6357662474 65703.2329647569 63548.9856933578
NEG_20119 7.739 505.0975 Protohypericin [M-H]- C30H18O8 DPKVSJZTYNGFAW-UHFFFAOYSA-N CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C(=C5C6=CC(=CC(=O)C6=C(C7=C(C=C(C4=C57)O)O)O)C)C2=C1)O)O)O 0.704 556.855853620082 585.930138421812 343.489160154689 331.395877268723 684.908388883613 372.856915734369 1632.27696743125 1091.95406769075 1570.84615951636 2097.84115258813 2113.53947052237 1672.03005719345 9357.57236028563 9341.66176958188 7431.63341258911 9715.25905643619 10211.3685285616 8586.50556678858 1648.29019406999 1508.42946298626 1694.09129107444 1683.60353407869 1429.28485870858 1732.60244064505 3115.80397866487 3331.20670119543 3116.26282785148
NEG_20206 11.482 506.32498 Phosphatidylcholine lyso 18:1 [M-CH3]- C26H52NO7P WZSWWJLIQCVBRG-ZCXUNETKSA-N CCCCCCCCCCCCCC=CCCC(=O)OC(CO)CO[P]([O-])(=O)OCC[N+](C)(C)C Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 0.811 102746.091572494 108177.597175112 108222.99512623 116024.074330323 116938.726485342 120934.966809083 40150.5298844817 40529.9425115026 43258.4827612968 41289.3804903102 38666.3462002022 46120.6530796754 38677.3740555411 41619.8189078927 38422.9162797575 42437.5493691018 43883.3669718923 43520.6987725042 60201.7694397118 58858.7538301416 58694.5263416369 61740.2567338534 57136.8428415577 61374.7609801174 56823.2005366467 56824.2656218824 58702.2855535795
NEG_20241 6.111 507.11166 5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one [M-H]- C23H24O13 JMFWYRWPJVEZPV-UOCKATJYSA-N COC1=C(O)C(=CC(=C1)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C4=C(O2)C=C(O)C=C4O)OC Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.713 1966.72801924043 1841.61663728107 1741.49334862426 1417.92792952342 2019.22178255879 520.207017510766 67671.5310346738 66390.9139280002 59456.1450859375 60313.5008450904 63749.2433298971 61545.362323668 9799.76144703221 10903.5155275894 51522.8682029647 12807.9022812736 55473.7179930709 12790.100197044 12192.5165541642 14952.357576344 14283.0967727206 14727.1168139156 14064.6264529814 11699.5098583935 36827.4928228041 28745.4058706017 36900.3236973037
NEG_20242 5.059 507.11209 Syringetin-3-O-galactoside [M-H]- C23H24O13 JMFWYRWPJVEZPV-UHFFFAOYNA-N COC1=CC(=CC(=C1O)OC)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C4=C(O)C=C(O)C=C4O2 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.718 31698.1134289173 3875.03148209331 33510.4630012521 35751.3446559247 2053.24574994087 37462.0973491156 352868.496393324 134601.214466425 338284.52164853 345932.647850202 365113.034598859 363269.783562489 63521.3422394652 70146.0521815969 64773.2828230772 72568.5261388022 72107.3677924531 71305.185074043 65198.4578761623 62665.5236107039 60630.9426032643 62088.7803665766 61848.0053893003 61499.9167688806 130453.54962786 121336.150018861 127238.999886869
NEG_2063 6.446 201.11087 Sebacic acid [M-H]- C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N OC(=O)CCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C08277 0.739 4685.93586565487 5383.16660076298 8697.61796614899 6178.03395905505 3901.24559799358 5451.83387082605 33320.5817072157 29335.2867659459 28836.5809145699 30462.0355966436 30294.3772801049 31417.3156442731 15467.8474900961 12831.6967088379 19936.3388073392 14567.138134121 17488.6701677699 15515.7925138857 10608.5629038687 11409.8182789077 10819.8896663267 10836.2620255352 14679.771820571 10425.8749581496 18915.0000175182 19835.7772796558 18360.6159815809
NEG_20632 7.525 513.302 (8S,9R,13R,14S,16R,17R)-17-[(E,2R)-2,6-Dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione [M-H]- C30H42O7 NISPVUDLMHQFRQ-DRMFCQGMSA-N CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C Lipids and lipid-like molecules Steroids and steroid derivatives Cucurbitacins 0.853 29.883296527128 29.7672457504508 25.2278592213641 58.8628955639722 18.3981625696647 18.251974161313 50116.0709868811 54683.9177271935 58117.1518970937 48136.8215754312 55655.2665312597 57403.5030060032 159.671314509228 163.517762697171 194.42330038586 369.731830107915 327.373057749587 285.826876124075 24.0118339888287 36.7421551821154 21.6969685998168 34.3038830604714 95.5216038508289 38.8016039256315 12655.6726613016 12981.2227154372 12975.7168007276
NEG_20646 13.802 513.30737 [2-Hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12,15-trienoate [M-H]- C27H46O9 HUSISCNTLUEZCN-UHFFFAOYSA-N CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O Lipids and lipid-like molecules Glycerolipids Glycosylglycerols 0.853 22067.8361542506 18457.5450568948 20510.7243537577 21943.4621172483 20643.0170204312 24158.4026015157 304062.056264424 360541.588537057 367601.579386522 338834.119420692 372204.732905743 334300.46058082 103628.876735895 110496.358722293 106732.685812868 101893.638879961 100973.218941837 106951.059207248 53353.3528019535 54550.156433219 54393.3692524705 60993.4312256642 55276.3305004686 59509.5788977898 140959.460862866 141035.766498347 138576.780921623
NEG_20685 4.143 514.28748 2-[4-[(3R,5S,7R,8R,9S,12S,14S,17R)-3,7,12-Trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid [M-H]- C26H45NO7S WBWWGRHZICKQGZ-GITWXTAWSA-N C[C@H](CCC(=O)NCC[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives 0.703 39.5859225297989 31.6505144803598 45.1896534850459 100 56.0845281426409 43.8320978898992 3260.51546663552 2923.33483923385 2936.37444937323 3988.71109660972 3081.78688076435 4580.57872552512 14810.1794986048 11960.7793478497 13406.7372140445 20906.5325331944 14801.2877390379 16485.8686630457 193.283656786499 86.0656116414221 98.3826215050808 387.127390491927 70.3579687103764 218.259826862736 3175.29589697847 2928.39121638196 3180.84349774002
NEG_20735 4.583 515.11865 3,5-Dicaffeoylquinic acids [M-H]- C25H24O12 KRZBCHWVBQOTNZ-PSEXTPKNSA-N OC1C(CC(O)(CC1OC(=O)C=CC2=CC=C(O)C(=C2)O)C(O)=O)OC(=O)C=CC3=CC=C(O)C(=C3)O Organic oxygen compounds Organooxygen compounds Alcohols and polyols 0.937 143356.72859965 144597.373420927 160109.348730694 148824.651469148 155757.248730643 157214.529092732 1841.78748853507 7426.48789676043 6123.1072343624 4986.76154885558 4226.65872372987 4236.19576103003 2353.90446659742 1700.79924620114 1546.60931281806 1889.48718940378 2340.5012933035 1249.81979649555 5580.33909705992 5315.23059701506 5152.09949815341 6159.73305076509 5445.70831597025 5841.02616006014 71065.2661131252 70809.9896051224 71065.1568488519
NEG_20736 5.615 515.11951 1,3-Dicaffeoylquinic acid [M-H]- C25H24O12 YDDUMTOHNYZQPO-GCBRTHAASA-N C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O 0.927 50395.299984326 52194.2826337889 51557.8503665187 48459.4201176038 55022.7010237238 55595.3115414601 2353.67074577528 2372.47493421825 1953.48250340096 2696.38736416492 11367.1574652973 3076.76291899079 1914.51646917657 1428.76098206802 3625.69133185363 1750.88742030494 1344.40039174287 4137.10733637355 1504.94316134029 1043.6596274256 1036.24919107438 1241.69744084384 1023.46910197543 1055.82795968175 14090.460905077 13652.4714610661 13981.7100758149
NEG_20738 4.754 515.12061 Isochlorogenic acid B [M-H]- C25H24O12 UFCLZKMFXSILNL-WIYVNLJQSA-N C1[C@H]([C@H](C(C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O 0.97 945372.509209667 959429.308660926 986963.836169736 989512.73086557 1013332.40773862 1007587.03526996 7526.48893922866 4775.7222454011 3088.17610194306 5206.89766128025 3832.47556632435 3885.47447515873 10704.1249102436 7045.66404576539 5544.92375078162 6330.57389236939 8216.84413888507 5037.25841240978 14251.1545835158 13222.5521642907 13876.2012420234 14006.546424904 16844.0789928396 15054.033109093 297728.770535819 298667.41912806 297728.622433285
NEG_2074 1.83 201.12263 Ala-Ile [M-H]- C9H18N2O3 ZSOICJZJSRWNHX-ACZMJKKPSA-N CCC(C)C(N=C(O)C(C)N)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.79 1186.61132817247 1480.79208129302 1457.84366998193 1841.44770584445 1882.59753567526 1914.60650391051 11396.142979402 10528.5790518734 10554.3170707666 11283.8008776078 12690.0251411206 12759.6562731499 47742.9575283934 46019.4250861712 45626.3796722655 47456.270812264 48727.6633370226 48376.9624746743 2514.96596800928 2203.70493655172 2277.57261579774 2167.96814259488 2138.8537642107 2376.63519276303 14137.924198681 14350.1210751979 14138.0543499645
NEG_20740 4.898 515.12109 4,5-Dicaffeoylquinic acids [M-H]- C25H24O12 UFCLZKMFXSILNL-RVXRWRFUSA-N OC1CC(O)(CC(OC(=O)C=CC2=CC=C(O)C(=C2)O)C1OC(=O)C=CC3=CC=C(O)C(=C3)O)C(O)=O Organic oxygen compounds Organooxygen compounds Alcohols and polyols 0.93 511158.982834091 530093.478468891 532074.44530742 552322.623696351 557113.823524602 592412.901487911 398.568507471107 816.119103119813 1834.4512932508 653.993444641927 698.707078259172 1418.45050851917 8293.79453742334 2777.93864054681 3282.54710106266 2906.08714769577 2864.81477077563 2485.32403177642 7210.32834804062 7349.36729456979 6870.34631957113 7585.64913347303 7029.43805062193 7978.55082573408 116250.309074671 114822.252112824 114821.197500838
NEG_20776 8.181 515.2627 1,5-Dicaffeoyl quinic acid [M-H]- C25H24O12 YDDUMTOHNYZQPO-ZSGFIFMUSA-N C1[C@@H]([C@@H]([C@H](C[C@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O 0.718 334.763464588435 110.81154604462 193.842441037838 123.45025480639 145.027202964933 128.063645580563 11916.9079334087 10823.7557547972 11328.6368392589 12934.8820350572 11903.5913389396 12773.3055285807 579.47107473667 171.386507841053 165.491999581583 167.692744166569 293.594229954239 304.82080700402 803.528626336298 509.615965551545 590.860190346443 834.762819616475 871.729547727364 844.752335964266 3260.04666921676 3157.6684239065 3259.87537648645
NEG_20877 9.472 517.16803 3,5-Dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one [M-H]- C26H30O11 DZBBOCDYINLWCH-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC(C(O)C2=O)C3=CC=C(O)C=C3)C=C1OC4OC(CO)C(O)C(O)C4O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.75 93.1083971557642 206.452223811046 205.389482258946 271.02691570031 253.658372801143 165.584787816321 982.014509568561 696.075888221442 857.983483863342 1022.47869310242 801.911694234831 779.701776879565 4644.21683579178 4491.91971928057 4822.83463147311 4820.45505079347 4942.45045737247 4622.2191966678 3046.55985199205 2770.12342516852 3106.96739174344 3422.34071252581 3348.93467961432 3505.22184375278 1837.53709855507 1837.59994257306 1850.19571636061
NEG_20965 0.812 519.11328 [2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl] acetate [M-H]- C24H24O13 XCQNRWMPPLJRCM-PZSVWFBASA-N COC1=CC(=C2C(=O)C(=C(OC2=C1OC(C)=O)C3=CC(=C(O)C=C3)O)OC4OC(C)C(O)C(O)C4O)O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.772 73744.2628698927 70614.8432559065 79115.0548159941 67502.3391337195 66249.4142531898 74133.3980179793 13031.2554496275 12670.4824139794 12805.3262247525 14076.02731268 26999.1088022768 18268.0562509915 4194.82965723483 4169.45058266431 5315.55181728037 4637.68337883262 396.679220076588 6139.48518717876 18678.9426336153 20599.7947457352 18850.4115755636 21307.857357017 7814.02711042848 20452.2346394813 30926.4151599346 32126.7473678731 32056.2647651407
NEG_20991 5.177 519.17297 4-Allyl-o-phenylenebis(beta-D-glucopyranoside) [M+FA-H]- C21H30O12 SFQLDKSMEHBZRN-LWZURRPWSA-N OCC1OC(OC2=CC=C(CC=C)C=C2OC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.728 5238468.74775471 5529091.50235177 5443521.04753245 5672595.20255782 5736910.96494586 5729794.99976148 24735.6415136663 23393.2984044555 24985.7113971822 14928.422776565 23383.0363809167 21662.6070679884 4203.24132313876 2680.41245710787 3512.25929600502 3550.37352981882 4124.80983025853 3416.17052961167 17627.6317760822 19062.9548294929 18183.7146817557 17837.4037337138 17462.5878149925 19452.5896657718 277815.59090719 295905.084737068 277743.282098948
NEG_21006 7.246 519.22491 Deacetoxy(7)-7-oxokhivorinic acid [M-H]- C27H36O10 WROKSYFOSDWFHL-UQVLWQGYSA-N CC(=O)OC1CC(OC(C)=O)C2(C)C3CCC4(C)C(OC(=O)C5OC45C3(C)C(=O)CC2C1(C)C)C(O)=O Organoheterocyclic compounds Naphthopyrans 0.706 9151.52943392408 9263.73218782821 8494.11417954653 9300.47272659298 9412.26736570582 9082.11262264942 1038.11668339717 1612.78745334768 742.398456032777 2259.01314943948 631.218102280817 613.205302951773 497.047122942202 809.586239301271 676.528343564972 708.168303364233 779.942977551364 666.03693366457 287.677213723354 381.33891966857 155.046410236233 545.081829499172 356.541100702448 253.646595445603 3078.06704506942 3080.04831069323 3192.37253144481
NEG_2101 2.886 203.08281 Tryptophan [M-H]- C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N NC(CC1=C[NH]C2=C1C=CC=C2)C(O)=O Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives C00078 0.964 713783.010790679 551789.843975289 726194.763167362 531708.921881509 691235.269625509 572801.29559437 512026.957327379 484562.213320337 503596.783969214 529690.876977145 557767.06396343 600309.846329865 957864.192264727 734207.99490707 911294.223680026 933661.394497703 735427.580433124 710910.08199449 955502.404571535 960039.627384525 749441.002226827 1004006.72662237 1040366.03432542 804627.091803778 651306.397491817 744825.220351752 652252.013850255
NEG_21111 5.929 521.12775 Centaurein [M-H]- C24H26O13 GGMCFLXPZMBJMV-NPVWYNPDSA-N COC1=C(O)C=C(C=C1)C2=C(OC)C(=O)C3=C(O)C(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)OC Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.833 623.24338132353 475.172676689354 379.420551968953 253.23091930745 367.121175794832 999.815603722012 285759.026039046 292590.416179321 279308.607675611 285234.88983327 275013.80212903 271192.004772908 1642.55657884741 942.628020124909 1890.03437784402 1788.06292903882 969.508363935283 2039.48752494737 1159.84503433483 879.90870225725 1089.45557901814 1012.84611213861 1064.91020445011 1072.02443629373 92028.2912310247 88282.1416498285 88432.5636550376
NEG_21112 6.41 521.12805 Iridin [M-H]- C24H26O13 LNQCUTNLHUQZLR-OZJWLQQPSA-N COC1=C(OC)C(=CC(=C1)C2=COC3=CC(=C(OC)C(=C3C2=O)O)OC4OC(CO)C(O)C(O)C4O)O Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides 0.739 1261.96531852899 1324.29312020756 992.722929245541 1162.34109114447 151.95088712016 1185.87485142179 35850.2220339884 34753.392281311 35897.645389645 35162.3410315397 33707.384580489 30814.3656131741 590.771916807629 1736.36100377889 1607.28312972429 1288.2843443513 2415.27754508655 796.802052396525 200.972960687094 119.778838124041 1321.90690815465 1299.74344738476 256.539532088487 1266.89121035416 12381.7141713184 12658.8016525294 12649.1930510361
NEG_21526 11.859 527.37396 Pachymic acid [M-H]- C33H52O5 VDYCLYGKCGVBHN-DRCQUEPLSA-N CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O 0.833 262.00397526161 299.364279499977 244.006500344054 523.356393761364 326.876401782073 350.046389077262 22048.2237628753 21142.9401784316 22840.2372521778 22058.0720374487 24018.0136913875 22182.7524060039 895.6980325232 972.117153018515 910.959859461579 845.896506663445 830.408654096979 1019.11664242972 725.508809628623 886.723105832864 830.217661940415 750.285847324878 831.780835718665 837.922037761108 4561.12018500468 5165.75089530044 4561.72960341073
NEG_21583 5.196 529.13062 (1R,3R,4S,5R)-3-[(E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid [M-H]- C26H26O12 KXSOUIKZMJRRKL-BQYLRUKMSA-N COC1=C(O)C=C(\\C=C\\C(=O)O[C@H]2[C@H](O)C[C@@](O)(C[C@H]2OC(=O)\\C=C\\C3=CC(=C(O)C=C3)O)C(O)=O)C=C1 Organic oxygen compounds Organooxygen compounds Alcohols and polyols 0.732 18328.7900173328 18531.7071720907 19780.2569578203 19419.086492396 20227.4916731638 21120.7640638894 4071.68954470069 5327.2642471295 622.823253431676 2963.86144520226 5943.81308927142 1888.74128894898 477.13378853268 117.385497420231 217.504557667927 301.97269635055 287.245274102825 178.8628394499 99.7471463636089 99.6577011526085 164.598649853369 113.62189936777 169.68010067141 37.81127106861 3073.05081770067 2881.79729292383 2872.86642725454
NEG_2161 4.139 207.02831 Fraxetin [M-H]- C10H8O5 HAVWRBANWNTOJX-UHFFFAOYSA-N COC1=C(O)C(=C2OC(=O)C=CC2=C1)O Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins 0.743 757.917618610495 1651.70437638497 1260.83442590623 555.036354943331 1649.5283723556 1780.36100161674 28960.0024144757 27320.500468851 26989.2194222529 28436.1641811549 27185.8632169484 28111.3422301412 1659.48914671738 1850.68613440265 2644.54883127007 1841.07070570441 2060.08867843228 2192.35929755659 905.798035077163 1183.47581937791 726.79363332535 702.572816470271 2863.66043833036 2377.05666394238 9486.0900265905 9705.3283308633 9485.7215584881
NEG_21610 11.596 529.29883 Kukoamine A [M-H]- C28H42N4O6 IOLDDENZPBFBHV-UHFFFAOYSA-N C1=CC(=C(C=C1CCC(=O)NCCCNCCCCNCCCNC(=O)CCC2=CC(=C(C=C2)O)O)O)O 0.708 2461.1770969024 2482.81017436927 3050.14890865239 3032.15481568868 3529.56699113793 3446.23309515553 15441.9372598666 12373.2014668084 23478.9345918988 19442.8701408687 14363.8262301083 15893.7033148349 9450.86448461589 11976.0942290537 11504.8995374714 11906.6023742868 12653.8805275617 12436.7156944878 7110.34264149433 7161.0917156187 7104.89500347412 7865.29766615794 6304.7749743563 7540.62516669031 7869.0716761187 8043.70851043719 8037.22660929083
NEG_21611 9.345 529.29895 Kukoamine B [M-H]- C28H42N4O6 IWRAOCFRRTWUDF-UHFFFAOYSA-N C1=CC(=C(C=C1CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC(=C(C=C2)O)O)O)O 0.74 2352.36712428276 2103.23956130541 2002.06341869999 1903.19463939868 2218.88899926658 2061.891816777 3277.51615334378 2682.651936204 3041.67846495738 3243.32849776703 3349.2809441043 2603.2017321862 17371.039850355 19430.8309305402 19640.8356064352 19618.290257763 21672.6506563265 20223.8470622778 178.961641280744 587.67257551781 324.413585614266 400.241620264692 530.702985779647 336.999881949112 6044.38907547045 6127.30590776051 6025.12592808762
NEG_22013 5.526 537.15796 Picroside III [M-H]- C25H30O13 RMSKZOXJAHOIER-GGKKSNITSA-N COC1=CC(=CC=C1O)C=CC(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C5(CO)OC25 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 0.713 1119.71225218834 2494.64458052407 1460.84538682153 2989.12453831114 1699.59620104438 1254.03071660387 142891.753829124 141143.109899132 144199.318327819 144638.900454728 150347.275119751 149246.6366397 3648.38100610388 3333.2609967182 3872.51495236337 3468.58286455167 3929.18397884673 3815.56981630683 1536.88567798626 836.470964878682 795.592506302809 781.809068992864 824.545411262898 981.126392841964 42116.000014328 42606.783380581 41459.0423076526
NEG_22039 9.809 537.28381 Amentoflavone [M-H]- C30H18O10 YUSWMAULDXZHPY-UHFFFAOYSA-N OC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(O)C=C3O)C4=C(O)C=CC(=C4)C5=CC(=O)C6=C(O)C=C(O)C=C6O5 Phenylpropanoids and polyketides Flavonoids Biflavonoids and polyflavonoids C10018 0.779 1902.25868386223 1535.28041667325 826.550401023484 983.084031637917 1404.77425636543 1237.88401351705 9369.42998689451 4067.64504571619 4431.72050516658 3077.363416477 2686.99131147218 1570.94879584246 1139.62712939842 683.95096950356 712.205238243327 1289.27332537439 1518.31446653228 889.040137889168 161074.373339334 160591.861172951 160777.720153654 169473.501143273 174613.113297199 158074.103604136 49033.1025596379 47531.9655631825 49034.9793725971
NEG_2215 0.592 209.03133 Galactaric acid [M-H]- C6H10O8 DSLZVSRJTYRBFB-DUHBMQHGSA-N OC(C(O)C(O)C(O)=O)C(O)C(O)=O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates C00879 0.95 57082.2243134595 63000.7382578673 65638.6966977884 58425.4623785431 62201.0603516572 69490.6101291517 46629.1367051528 53494.8371412227 50017.0895977821 46845.1210620634 42789.0941821577 46426.894209576 211671.883149614 178734.190807803 156518.409458213 156358.997096506 166275.922027684 167113.714304658 72080.5018261699 73323.6219087082 72818.9673852128 81611.380011497 81865.7463009755 74878.4522269587 113686.181799665 108311.469073415 108295.481789012
NEG_22191 11.323 540.32874 1-Palmitoylphosphatidylcholine [M+HCOO]- C24H50NO7P ASWBNKHCZGQVJV-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC(O)CO[P]([O-])(=O)OCC[N+](C)(C)C Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 0.899 18616.0346440335 18737.6750035835 20068.080148767 19393.0019273855 19377.0512559286 21203.249636637 30898.6297026546 30473.3604197271 30446.470472319 32609.2812045342 32629.1543932437 32997.0920916658 51622.2956182874 53156.2941717318 51654.6629570053 52135.6726921396 52924.6451123111 53738.0348158223 57422.4687491416 60360.9290995034 60224.6741482835 62486.6937152592 65563.4647208633 65414.2657544341 39090.9987011072 39806.7137945979 39089.3293298244
NEG_22684 3.089 549.15906 Balanol [M-H]- C28H26N2O10 XYUFCXJZFZPEJD-XMSQKQJNSA-N OC(=O)C1=C(C(=CC=C1)O)C(=O)C2=C(O)C=C(C=C2O)C(=O)OC3CCCNCC3NC(=O)C4=CC=C(O)C=C4 Benzenoids Benzene and substituted derivatives Benzophenones 0.722 1456.58178991786 1414.91514384728 1231.97317887562 4475.40297094378 1851.72393725286 4325.61706942373 21112.0267936854 22017.3396945043 21194.6104546503 22396.0810078498 23053.4904694777 23230.8212865096 9234.98549461196 8893.03737174423 9377.67615554182 7982.81144727326 8330.27235362765 8210.55777841261 6746.68270029286 6638.13272975935 5791.93839342032 7608.88534009752 7401.91692641667 8145.2902198351 6297.16734032628 8296.02999231139 8307.78576758985
NEG_22781 1.405 551.09943 Ochnaflavone 4'-methyl ether [M-H]- C31H20O10 PRQWQWSKFNQAOG-UHFFFAOYSA-N COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O 0.797 6.39935692807086 10.1919612180035 6.5880154969388 20.1141132358734 10.7388472296786 100 14923.0309255602 16476.7072261019 14697.4067474878 14906.9024212092 13626.948337416 16217.6317517779 264.349183929757 89.2333637456694 198.896068265266 376.962098836435 158.637460774227 330.271615789047 21.3996229911246 44.0497682130889 15.8031654936038 8.99628259419083 40.218077716512 28.7897702475953 1989.2339038578 1630.63884177393 1993.60881205224
NEG_23067 6.531 555.29303 Dronedarone [M-H]- C31H44N2O5S ZQTNQVWKHCQYLQ-UHFFFAOYSA-N CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C2=C(CCCC)OC3=C2C=C(N[S](C)(=O)=O)C=C3 Organic oxygen compounds Organooxygen compounds Carbonyl compounds 0.745 753.049017895911 182.37765083836 283.816186854189 332.650286209389 836.478570615774 141.883178470475 43093.2569825182 40883.6661440503 47196.4704959278 40088.2878443255 46272.0194497645 41990.1459250459 595.078011417029 81.24435836083 254.049769611041 114.90856412386 490.847912016426 75.4953360415049 640.186152286632 330.982776046648 1112.0978396844 603.922557823846 1112.86987224322 409.771134456779 15971.710685282 16821.686966436 15964.7139613886
NEG_23313 12.315 559.23248 Morellic acid [M-H]- C33H36O8 COVMVPHACFXMAX-IJNYDNPASA-N CC(=CCC1=C2C(=C(C3=C1O[C@@]45C6C[C@@H](C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(/C)\\C(=O)O)O)C=CC(O2)(C)C)C 0.739 352.214792273312 287.125842057118 395.483687350354 161.906401327792 83.0474745895097 274.163633318937 85403.8229277644 91372.3962843914 88140.2828417428 86614.7964471074 90870.1285632505 88473.0932136899 24720.3351908465 20715.3130754427 25077.4883424089 24406.8648793739 24422.5694135088 24170.9465581132 3198.09707101508 4059.95115748948 3924.27696272827 3228.69095120352 4454.44219142254 4494.16614316882 32125.0183781807 32129.7291624291 31772.8726378197
NEG_23332 10.699 559.31067 3-(Hexopyranosyloxy)-2-hydroxypropyl ester, (9Z,12Z,15Z)-9,12,15-octadecatrienoic acid [M+FA-H]- C27H46O9 HUSISCNTLUEZCN-PDBXOOCHSA-N CC\\C=C/C/C=C\\C\\C=C/CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O Lipids and lipid-like molecules Glycerolipids Glycosylglycerols 0.898 20518.2271885622 21056.3155840669 20651.0836619952 20553.3210430153 20907.6071261697 22117.6928634045 76327.9707556663 75047.7141723374 77112.3398563522 83526.619044141 83486.176346922 79966.500366122 25973.6013251392 26635.8790346572 27267.789677476 24499.3760817463 26936.6492010182 28932.7654527742 20098.9249609486 20788.8441073695 23062.6577635248 22939.2716526056 22194.6582521723 23538.4265149851 34345.6438206976 34096.7289160234 34345.4565298066
NEG_23452 11.282 561.3266 [2-Hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate [M+HCOO]- C27H48O9 LBHUIJRTHBBWHP-UHFFFAOYSA-N CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O Lipids and lipid-like molecules Glycerolipids Glycosylglycerols 0.738 7703.66823996433 6842.04760242559 8024.10069737737 7906.6873513367 8592.24335670487 8660.00789883866 14250.1258459939 13471.4457937788 13820.3036232517 14136.8655665087 14068.8606589085 14616.3004703667 14019.9236864006 13716.7381875475 14288.0610316674 13760.309760004 13907.6336824765 14675.8737982655 46810.9549040186 50274.7383130981 49122.8321977508 49652.0631420762 54774.5499200949 52673.8885106101 19283.0746117905 19191.6886320423 19191.0362587123
NEG_23492 10.551 562.31683 (2-Hydroxy-3-octadeca-9,12,15-trienoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate [M+HCOO]- C26H48NO7P WKQNRCYKYCKESD-UHFFFAOYSA-N CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)CO[P]([O-])(=O)OCC[N+](C)(C)C Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 0.922 46650.084094469 46459.7571547209 48301.8758864028 48812.7902915333 47151.105714132 48425.1192422969 25935.4244843664 24976.609742741 25263.25430551 27041.2057447356 27810.9183527901 27176.2633632702 91619.0671479215 86146.053205772 89199.9706195362 88983.1357503143 89417.9654071171 92115.630600927 29901.4635826835 29257.9598355563 30605.6998376927 29982.9266395422 32037.7813463622 31744.9447075508 43284.153286461 43284.138685942 43267.8282386959
NEG_23525 3.768 563.13898 NP-000062(6) [M-H]- C26H28O14 DRLZZQRQMWQRLZ-UHFFFAOYNA-N O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OC(CO)C(O)C4O)C=5C=CC(O)=CC5 0.785 293.189804844377 229.385855466752 332.306761087833 246.411734236095 667.666615523601 273.838280775647 157492.493754369 149725.251044159 163881.273597396 163357.609497576 142835.612366907 130761.420678727 428.890088458971 499.329418522308 737.813366657844 660.685095258761 658.146735914562 858.784675085276 351.775165318472 188.299224366987 142.794259501227 338.601308897389 294.828446580908 337.324902224199 10520.5931508402 5997.33999575385 10524.6717411305
NEG_2354 5.619 213.0554 3-Phenoxybenzoic acid [M-H]- C13H10O3 NXTDJHZGHOFSQG-UHFFFAOYSA-N OC(=O)C1=CC=CC(=C1)OC2=CC=CC=C2 Benzenoids Benzene and substituted derivatives Diphenylethers 0.863 7008.38197201118 7646.96684711749 8400.95558178339 6887.35903529518 7643.32930359749 7940.83667274598 3361.97778254838 3786.91132282622 3626.35764317221 3115.07198711563 3774.61229219618 3185.64951653074 3196.9737656252 2725.22716159929 2408.52860943052 2824.14660232918 2788.41126483428 2790.87951557767 3901.6920867801 4249.6913699932 3909.19093469802 4212.85895095549 5003.78032225421 4196.33874401468 3559.40469473814 3563.1158678612 3379.50960231043
NEG_23586 11.005 564.33105 (2-Hydroxy-3-octadeca-9,12-dienoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate [M+HCOO]- C26H50NO7P SPJFYYJXNPEZDW-UHFFFAOYSA-N CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)CO[P]([O-])(=O)OCC[N+](C)(C)C Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 0.911 222543.724199885 221586.715109513 231226.817341323 228638.472006822 228277.930631218 240518.927108537 109965.965373185 114627.271574994 112347.694498996 115387.175125741 115509.493254996 116139.094678722 275968.581242168 281491.453803124 282397.873573764 288718.126470532 284457.13639893 300728.88150084 421598.244841201 425330.779887764 425039.339778798 419747.673131798 453292.957732213 463393.305878315 243294.261445655 242203.268376852 242203.130447701
NEG_23610 0.595 565.04926 Uridine-5'-diphosphate-glucose [M-H]- C15H24N2O17P2 HSCJRCZFDFQWRP-JZMIEXBBSA-N OC[C@H]1OC(O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1O Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars C00029 0.943 54604.1032115611 55523.4463471942 60494.6797592907 60903.2242028536 64250.7871846038 62608.4058316988 2552.70670475843 2104.73720356742 1968.85599388644 2.99860376505285 3.00418144771873 1998.79490355704 83293.297323432 78862.1692199135 64985.9760065317 72982.0800419242 65148.2120357111 74095.3858077035 26427.5702803448 25198.2780751164 24858.3737488061 30674.5249846994 28287.4627995661 25955.670866329 37578.5699767228 38780.0874623401 38780.176382673
NEG_2371 7.515 213.14937 12-Hydroxydodec-3-enoic acid [M-H]- C12H22O3 RRJILZUCEDMMNU-UHFFFAOYSA-N OCCCCCCCCC=CCC(O)=O Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 0.862 3731.13296841694 3231.88104913924 4840.29143759532 7042.56887131576 4615.62117561352 4741.50527308289 51395.7585239342 51756.2451183557 54845.0329928827 53557.5299595374 54285.951569938 54696.3360317499 13719.5148681442 12558.7345760272 13163.0142505824 13832.0675106116 14547.4916892354 13691.5067260252 3195.04894740886 3477.11767115603 3665.88121341333 3604.27236587964 2542.73603081079 2396.67750333504 20581.9431003306 20582.8758193161 20438.1924182478
NEG_2373 11.126 213.18745 Tridecanoic acid [M-H]- C13H26O2 SZHOJFHSIKHZHA-UHFFFAOYSA-N CCCCCCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.856 5697.09679637976 6482.90301823784 8102.63085209449 6632.91315725079 6866.14986732443 6613.50037687422 6799.54159200259 8188.30502015221 6424.74144379585 8071.46953971142 6405.46826277028 7942.26526963911 7819.69175809216 6351.65839058531 5856.88244589953 6821.21618639481 6265.98223053936 6054.84389692127 7707.2384485944 7564.77483229221 8014.09673759183 7100.56765755953 8748.92329318774 7256.50894875278 8528.89165863849 8009.91409339343 8531.9960312673
NEG_24110 4.033 575.11694 Proanthocyanidin A2 [M-H]- C30H24O12 NSEWTSAADLNHNH-LSBOWGMISA-N O[C@@H]1CC2=C(O[C@@H]1C3=CC(=C(O)C=C3)O)C4=C(O[C@@]5(OC6=CC(=CC(=C6[C@H]4[C@H]5O)O)O)C7=CC(=C(O)C=C7)O)C=C2O Phenylpropanoids and polyketides Flavonoids Biflavonoids and polyflavonoids C10237 0.873 2161.88846668418 1759.19629963972 3813.53407608736 4479.23460260025 3581.59304165364 2402.19471011953 2205.74585413565 2122.8389402097 785.287347377637 1588.3479466763 724.084173266718 2548.03720642376 2226.09002856414 3230.53972404892 11613.7912013133 10104.9871993966 5195.4624604282 4493.17090692183 2872.35321477769 2143.23682564631 10841.821250038 3713.10998483552 2831.39514847614 1552.45422671357 2989.99998367511 2530.07116271445 3520.83046250228
NEG_24231 4.699 577.13226 Procyanidin B1 [M-H]- C30H26O12 XFZJEEAOWLFHDH-UKWJTHFESA-N O[C@H]1CC2=C(O[C@@H]1C3=CC(=C(O)C=C3)O)C(=C(O)C=C2O)[C@@H]4[C@@H](O)[C@H](OC5=CC(=CC(=C45)O)O)C6=CC(=C(O)C=C6)O Phenylpropanoids and polyketides Flavonoids Biflavonoids and polyflavonoids C10221 0.757 23828.3347781514 24322.5610565295 23016.0064329952 20884.1203685438 23971.4683731775 22228.8185247259 6674.44460487697 4300.12360107357 8400.67448228576 4458.82309565301 4975.97890776622 4505.13538787804 1777.1979031247 1216.05377203916 2467.6142242706 3359.88996703207 923.188754505863 1922.78556329601 2579.52123220574 2892.43497239052 3462.01379766521 2719.72530074367 2482.67363231067 2536.33007512843 6561.01242358441 7310.62151764372 6553.94380388886
NEG_24235 3.503 577.13507 Procyanidin B2 [M-H]- C30H26O12 XFZJEEAOWLFHDH-NFJBMHMQSA-N O[C@@H]1CC2=C(O[C@@H]1C3=CC(=C(O)C=C3)O)C(=C(O)C=C2O)[C@@H]4[C@@H](O)[C@H](OC5=CC(=CC(=C45)O)O)C6=CC(=C(O)C=C6)O Phenylpropanoids and polyketides Flavonoids Biflavonoids and polyflavonoids C17639 0.9 51275.4334031703 48840.7955546033 54942.8559303896 45977.8576814662 44638.014271777 45899.2307636134 1840.06923284551 1564.95056095555 1871.47350839645 1370.51810075868 1297.36331585527 1118.53820824654 2517.25532871103 2432.72691093632 2511.54923878521 2647.24448957684 2234.10366168425 2586.7265790173 15223.9339920934 14062.9616186445 14795.2833654956 14806.6647302836 18467.1455739082 14211.4540833971 10510.451974905 9567.29135854838 10519.7774527952
NEG_24242 5.214 577.15417 Apigenin-8-C-glucoside-2'-rhamnoside [M-H]- C27H30O14 LYGPBZVKGHHTIE-UHFFFAOYNA-N CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O 0.725 1334.25989056995 2024.65435062966 682.205921513783 1237.65581092061 2630.95662883627 1161.26757981936 38661.7228850942 35257.1704131761 26597.2760412657 35111.7210383832 32560.4203098485 39556.8125684459 1931.15381125244 202.48329790054 458.580195218978 1773.46823254057 215.14495683552 214.894439720924 126.942013359817 184.595642549345 154.378200658253 100 392.151401574497 100 7128.25623626492 7174.66962105331 6659.86119488777
NEG_24245 5.102 577.1571 Apigenin-7-O-neohesperidoside [M-H]- C27H30O14 RPMNUQRUHXIGHK-UHFFFAOYNA-N O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 0.723 535.224402962327 1436.12191616369 646.403383138643 521.152778650878 832.920110100555 1964.34608337083 11073.2671587757 10923.03352914 10456.0580144269 10060.3282546572 11876.9285044475 10074.5357250722 2065.22245928216 2520.3941083953 1849.42873916269 1920.38025285677 1690.19472106389 1719.73630298885 121.433302621007 201.583555962461 247.357834490374 352.939200444647 264.616790081469 165.997203400662 3752.47920087507 4279.5508138467 3848.9050249346
NEG_24353 4.494 579.13452 Leucoside [M-H]- C26H28O15 RXAXTTGJEMODPY-UHFFFAOYSA-N C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O 0.735 4835.80450740701 5648.97581062042 4941.13788171311 3293.73023059886 3840.55030004515 3924.64122361492 41968.369461019 58711.1232175784 36278.8141979235 59281.2856629401 61570.9361195418 64138.2454988587 2596.19778696713 2624.36188713691 2071.51318447995 2629.06346480988 3820.52144870096 2519.90463590036 300.173643841203 301.793975810201 181.433156032569 324.087450612873 365.748169054026 667.627085253184 18077.796290666 21767.6594556722 18099.5055758983
NEG_24359 6.498 579.14832 4'-[6-O-(4-Hydroxycinnamoyl)beta-D-glucopyranosyloxy]-2',3',4-trihydroxychalcone [M-H]- C30H28O12 MXLIDYXKRCYRPL-SVQBVAIGSA-N OC1C(O)C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC3=CC=C(C(=O)C=CC4=CC=C(O)C=C4)C(=C3O)O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.713 3680.99907268855 3315.64597388713 3956.99153503641 4197.34070316296 3873.17485957791 3618.74249010752 11063.4910139122 9396.8516910602 9068.07499311166 9208.58715727837 8724.85555158444 8650.1326541817 5209.62139629881 4365.18774813824 4990.714697653 2541.3831771557 7469.62548131251 3318.86749205566 7498.60541079147 7344.75262729893 7880.9695123397 8246.37413141368 8669.17246528321 8505.21597439194 6299.71165409636 5795.27055163398 6294.59988335158
NEG_24360 6.889 579.14856 Rhoifolin [M-C6H10O5-H]- C27H30O14 RPMNUQRUHXIGHK-PYXJVEIZSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC3=CC4=C(C(=C3)O)C(=O)C=C(O4)C5=CC=C(O)C=C5)[C@H](O)[C@H](O)[C@H]1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.768 2056.77957404986 2064.37064121566 2121.11164138184 1750.74931609107 1881.65838206158 2500.23028570429 8469.5208428546 7058.81811164007 7515.19442887673 8299.19248719281 8349.43618172007 8075.17439504345 37043.7915637707 38074.9563043206 38512.5754564504 38312.9296545712 40275.0600502757 38405.0228360299 12100.6663157846 13727.4094099619 12368.4880265291 13175.1975919331 13538.221457016 13977.9399972604 14672.179472688 15186.0167471682 14672.6439022112
NEG_24366 5.433 579.17297 Naringenin-7-O-rutinoside [M-H]- C27H32O14 HXTFHSYLYXVTHC-UHFFFAOYNA-N O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(O)C=C5)C1 0.739 462.562892730134 1019.64964034808 440.132285963382 981.031624379272 543.010884361343 1437.29606528415 10301.6987488216 16099.6531626771 10895.1933846837 16429.7576041929 12173.7145704708 15030.0122865934 4549.23003924 4462.32772484979 3174.86680299871 3693.97491454323 440.962583951676 3412.65642036009 4738.38893067606 6143.62939899179 5307.97681499238 6162.03017529531 5664.15411800399 7493.91527091743 7853.00001536984 8392.04454882083 7023.61663846025
NEG_24370 5.369 579.20569 (+)-7-Epi-Syringaresinol 4'-glucoside [M-H]- C28H36O13 WEKCEGQSIIQPAQ-UHFFFAOYSA-N COC1=CC(=CC(=C1O)OC)C2OCC3C2COC3C4=CC(=C(OC5OC(CO)C(O)C(O)C5O)C(=C4)OC)OC Lignans, neolignans and related compounds Lignan glycosides 0.79 2947.7108215208 2635.10008341893 2768.40761631965 3000.27188362862 2750.77484744289 2892.21239672756 55138.9195870513 57954.4560482022 59261.9052456148 56350.3883697118 60267.1182065203 60998.2095337661 7837.81388163985 7823.41877995364 7715.81810089342 8660.3365244117 8173.66897088297 8846.64028581129 6954.30333366934 10707.2225247572 11160.5806828969 11162.4754937076 8904.84090254883 10920.096883802 19634.074398042 19674.5209092255 18883.4667758305
NEG_24502 8.725 581.24292 Biliverdin [M-H]- C33H34N4O6 RCNSAJSGRJSBKK-NSQVQWHSSA-N CC1=C(CCC(O)=O)C(NC1=CC2=NC(=O)C(=C2C)C=C)=CC3=C(CCC(O)=O)C(=C([NH]3)C=C4N=C(O)C(=C4C=C)C)C Organoheterocyclic compounds Tetrapyrroles and derivatives Bilirubins 0.792 3291.95671118518 2086.11766507667 2055.56488112326 2058.49771668266 1879.92041955 1946.49102225933 16807.506971895 14111.4386393656 12879.750906243 12331.5866783332 11965.9249245269 12606.3271064141 27384.3547050538 24980.1197668582 36629.4740582102 30439.4256023402 38791.2864534648 25166.34696887 273126.201410239 286985.933061832 298595.00427326 290267.012975537 301429.785593172 310942.861419397 80835.2177786213 78270.1838269532 80833.3160033505
NEG_2453 4.885 217.1069 3-Hydroxysebacic acid [M-H]- C10H18O5 OQYZCCKCJQWHIE-UHFFFAOYSA-N OC(CCCCCCC(O)=O)CC(O)=O Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 0.793 3291.11902809283 3556.12217909414 4504.72544374748 3596.35117436849 3276.698690122 3484.67293560545 24328.8628935306 27518.6388577571 30063.1702553317 25203.828675063 23425.7956488339 28334.9080261866 25979.7362399 26408.6701987155 26981.525838768 25944.5117997736 29429.4469194231 27674.8222478122 14896.0710654303 14618.3505028924 14128.1080480519 14622.356183019 16172.5918360506 15904.9082679049 15517.6763967361 15353.4170504233 15353.546879434
NEG_24564 6.252 582.25867 Tricoumaroyl spermidine [M-H]- C34H37N3O6 PFDVWJCSCYDRMZ-UHFFFAOYSA-N OC1=CC=C(C=CC(=O)NCCCCN(CCCNC(=O)C=CC2=CC=C(O)C=C2)C(=O)C=CC3=CC=C(O)C=C3)C=C1 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 0.887 16254.6472520532 10000.5753456981 6908.86872343976 5993.20244463741 4691.92288175149 5247.05652081288 2965.31058542309 1494.09426667868 2822.13004949666 3545.53615244438 4653.10927754778 2617.92246200991 5862366.44741883 5864694.10953507 5405111.06630211 5739521.96260738 5622302.97842272 5539267.93890699 662049.910664034 677128.991877566 648410.654345707 681954.144520693 711578.338100225 692817.153795023 2057179.12373552 2057262.44318133 1988155.92686352
NEG_24640 4.365 583.13428 Neomangiferin [M-H]- C25H28O16 VUWOVGXVRYBSGI-IRXABLMPSA-N C1=C2C(=CC(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC4=C(C2=O)C(=C(C(=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 0.864 947.534161823003 925.889018021772 757.761922041354 315.466468878456 223.62641053405 1312.42145557724 3346.59114716278 4999.51624757122 2666.07295124846 2921.27433750823 2064.35423199101 2627.49104561897 192738.69681431 195630.908682854 97186.958897743 179967.023357258 73323.7895509253 94663.0266238504 35707.8507369448 36799.1910926785 29588.1554116629 24464.2246376875 18945.7774552827 23809.8546112024 69246.1076760435 69254.6927451091 68127.9405920541
NEG_2469 1.75 218.10246 Calcium pantothenate [M-H]- C9H17NO5.1/2 Ca FAPWYRCQGJNNSJ-UBKPKTQASA-L CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.[Ca+2] 0.946 68224.3620458903 71884.7759883862 64986.9262130834 72225.4868885977 75963.4298644924 78712.1212202279 534290.832107101 525983.188162056 541907.736398727 527364.688775496 522307.466171301 538061.624403339 1041206.57097206 1034551.3823621 998437.601206857 993176.907473445 1053249.93237257 1030966.56233347 374797.422354078 379431.396462793 380985.224885545 382873.035341402 396489.402896809 411849.908222063 474855.967616506 474877.776861554 472279.17233669
NEG_25216 5.995 593.12701 Kaempferol-3-O-glucoside-2''-p-coumaroyl [M-H]- C30H26O13 IKONEAPXVKTZFF-UHFFFAOYNA-N O=C(OC1C(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)OC(CO)C(O)C1O)C=CC5=CC=C(O)C=C5 0.902 613.636856957715 794.78213675516 570.651324378291 669.967620867618 769.980349832208 982.75579648961 2140.73329585757 442.414075259453 477.892085374425 2815.50628721008 2554.12858605432 70.1726286477003 109826.220796948 104513.381615192 184644.319350722 94658.1552901541 192883.755746767 139237.347861576 41206.6656348201 36478.6851129118 48071.2023883278 41347.8900945826 76394.2089262387 62051.1099212241 48110.5914278638 45312.1279129539 46004.4549182198
NEG_25217 6.89 593.12793 [6-[2-(3,4-Dihydroxyphenyl)-8-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate [M-H]- C30H26O13 VXAHTPDZSOTOPQ-XCVCLJGOSA-N OC1C(O)C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC3=CC=C4C(=O)C=C(OC4=C3O)C5=CC(=C(O)C=C5)O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.862 303.892563412445 607.809926839756 910.382999747725 680.767835182921 387.263676977945 817.140182754112 4165.86692094471 3770.63207981708 3766.48303762647 3664.40832329524 3632.76004990659 4057.16868808016 7987.62974657238 8602.63966524287 7646.69775390755 9147.70501958689 10197.0505109077 10321.9733727851 8803.98400835587 8443.77787323229 9146.39244387276 8599.746146739 9561.71350219176 9380.20036871276 5465.26413938579 5112.95624489125 5466.40078713797
NEG_25223 4.602 593.14905 Luteolin 7-O-rutinoside [M-H]- C27H30O15 MGYBYJXAXUBTQF-FOBVWLSUSA-N CC1OC(OCC2OC(OC3=CC(=C4C(=O)C=C(OC4=C3)C5=CC(=C(O)C=C5)O)O)C(O)C(O)C2O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.813 116.208404751923 8.31323751187048 322.350079474341 74.8478221518441 363.381398325574 100 4914.04756349393 4943.15633280532 5571.82966183651 26542.4189375084 9225.5858078922 4536.43414838566 30201.7573917784 25201.1639944217 25679.5615430596 27290.1529825139 27869.219901618 25856.3818924114 1097.7154959739 536.373090091506 996.154872891905 731.33213315255 599.517334554195 1449.48847144902 9849.77625164039 9855.48179911747 10285.1691862465
NEG_25225 5.054 593.15125 8-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one [M-H]- C27H30O15 FYTOTHFWELWOCG-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2C3=C4OC(=CC(=O)C4=C(O)C=C3O)C5=CC=C(O)C=C5)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.932 17.3649908107721 34.9559928081873 67.5013311303486 31.5653243521331 121.416151303882 41.1818602469093 4879634.16559692 4629916.68365889 4652587.64488722 4725310.92767395 4651327.7705681 4821220.43892783 82186.0627933006 80813.231414141 85791.757104897 81972.3955780156 86781.6035703323 81627.5380015098 10131.1654254932 9825.6382610249 8701.75431313117 8120.59209145356 7674.88822747435 10122.4792564862 925562.756349648 848678.40951135 925973.476859223
NEG_25227 10.522 593.15265 Scolymoside [M-H]- C27H30O15 SHPPXMGVUDNKLV-KMFFXDMSSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC3=CC(=C4C(=O)C=C(OC4=C3)C5=CC(=C(O)C=C5)O)O)[C@H](O)[C@H](O)[C@H]1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.776 4197.76958994543 4597.5251630287 5562.79726911492 4825.48396446465 4994.39855242467 6552.06887819245 3039.15094583224 2640.58076139812 2810.11098090336 2723.62792261279 3080.69170401395 2746.50566819442 4356.81017739613 1722.99728084909 2745.1407202428 3268.36177127049 3365.64803404436 2696.16674702154 2568.05237851915 3559.27029526777 2340.5436139159 3070.72128201879 3277.45908417636 3194.04156412298 3019.68457214423 2791.16881554401 2785.54927882631
NEG_25228 5.998 593.15271 Biorobin [M-H]- C27H30O15 RTATXGUCZHCSNG-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(O)C=C5)C(O)C(O)C2O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.949 4336.75490651659 2684.31821675152 2441.70197389602 2246.61610341721 2568.26777443786 2410.07468350113 5478.93744530708 11994.5179654513 6509.90623153096 5635.15505384957 3497.40741785604 6970.90666428319 4534325.86094144 4430018.73036944 4534500.1782511 4552327.12056596 4621825.41100725 4770447.32378881 2075907.51172863 2117843.82495924 2169584.87720036 2282878.04645061 2375320.16010143 2388668.57393284 773645.574541766 773939.727091283 753068.532398759
NEG_25230 11.71 593.15417 Kaempferol 7-neohesperidoside [M-H]- C27H30O15 ZEJXENDZTYVXDP-CSJHBIPPSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC3=CC4=C(C(=C3)O)C(=O)C(=C(O4)C5=CC=C(O)C=C5)O)[C@H](O)[C@H](O)[C@H]1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.775 3164.72363748327 3959.84461001428 3690.97355068094 4324.48233819667 3516.62084705442 4231.22043379714 3748.2962692922 3854.20888316556 3649.00256412231 4516.05811650585 3752.02398657395 3445.02731404345 4264.5295665123 4026.74719225512 4313.56156328524 3935.76024029014 4109.27330978016 4068.06227114515 3832.70501675979 4278.9108661516 3043.07300938926 4194.12953438112 4841.87877039562 4336.00495844096 5386.9649565398 5225.29607568819 5383.87697812805
NEG_25232 6.006 593.18005 gamma-Aminobutyrate [M-C6H10O5-H]- C4H9NO2 BTCSSZJGUNDROE-UHFFFAOYSA-N NCCCC(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.88 772.214127852575 789.280113256527 911.799906347121 457.727461810533 707.160218817486 634.365027672294 2044.80389162562 2261.30638296413 4013.41316219501 115.00448861349 329.435420591275 1957.69576362165 82624.2626558547 60461.6560085038 69681.2733229497 32712.9272628999 40084.4672860632 18158.2475912109 35148.2879405168 16852.5640684993 38732.592008884 28519.7681339849 21197.3834706691 19130.4009083584 26133.2688207397 26469.0871696583 27257.6425296732
NEG_25246 7.801 593.26135 1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside [M-H]- C30H42O12 GFFOBQNFESRPJR-JKHMXVTDSA-N OCC1OC(OC(CCCCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3)C(OC4OCC(O)(CO)C4O)C(O)C1O Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids 0.741 65347.6123201016 67213.2017252534 69140.9555868411 67781.6809846049 69730.0327456283 72231.4063389211 1622.08874068952 929.711912308343 1711.70015654277 5773.04666616625 1511.3729034178 6228.35155364353 2071.27216269842 1055.56256037449 970.937440468141 435.273404219558 421.941018678566 891.080117969225 399.528604801466 191.23049970103 208.018422313909 153.393563801802 223.465722048058 138.162515957409 15017.9467841378 15629.7304303252 15013.539026431
NEG_25269 11.537 593.42017 Tiliroside [M-H]- C30H26O13 DVGGLGXQSFURLP-VWMSDXGPSA-N OC1C(O)C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC3=C(OC4=C(C(=CC(=C4)O)O)C3=O)C5=CC=C(O)C=C5)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.725 7521.31777626903 4731.80128731757 4440.86146605813 6595.56841854095 6908.03194113713 6502.24370918361 47361.9184993395 43632.2063135344 49186.2308969915 40930.4713533902 44471.8691888958 40901.8115337212 16955.2207279279 22990.3460529703 20749.4506949814 14701.6195863858 18744.4821620122 20330.0933235233 15392.2127803189 15545.6070957428 14967.9468297006 11833.7034369017 16560.5935735418 17557.0785882969 26296.7923134565 26581.8111845242 26579.9809893084
NEG_25319 5.308 595.12469 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one [M-H]- C26H28O16 YNMFDPCLPIMRFD-PEXUZNNCSA-N OC1COC(OCC2OC(OC3=C(OC4=C(C(=CC(=C4)O)O)C3=O)C5=CC(=C(O)C=C5)O)C(O)C(O)C2O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.854 6306.88529086879 6636.15780879007 6870.51929965724 8043.08932172942 7103.07400193728 8006.87887323952 7142.70428954014 3976.84600547624 8504.47871868836 8386.76784005798 7645.23362849829 5490.70964320012 800.029232117148 747.290282098797 497.517520833128 1458.95034066622 760.125051488099 887.437723894906 131.616496415083 432.489394762251 227.150861065186 232.699617684664 591.060241313273 405.730998237728 3197.36444630487 2770.49075597136 2899.61041385466
NEG_2544 3.474 221.04237 Fraxinol [M-H]- C11H10O5 PBPNOAHYDPHKFH-UHFFFAOYSA-N COC1=C(C(=C2C=CC(=O)OC2=C1)OC)O 0.708 1597.4559857764 897.613055870543 1138.04932885334 836.77190726966 1450.97950605297 911.307962193202 30948.3274758902 19833.3298052721 31903.8835033338 31564.8050436357 30247.2876382262 31272.5641420277 14085.689217765 13685.5630766067 13818.7311895094 13377.8650087576 14909.3773910725 14386.975693384 11343.4538151597 11311.5915306833 10487.3526689128 11851.4540164328 11624.6487621905 11449.9535964802 13448.1687854851 13449.4197834007 13548.2386671637
NEG_25518 6.034 599.10675 2'-O-Galloylquercitrin [M-H]- C28H24O15 KTTNFIOZYNBKEY-YIOJSCHVSA-N CC1OC(OC2=C(OC3=C(C(=CC(=C3)O)O)C2=O)C4=CC(=C(O)C=C4)O)C(OC(=O)C5=CC(=C(O)C(=C5)O)O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.845 20512.7246771465 19938.2016553552 19065.8082269669 21511.0242557589 20618.9195914326 20995.2425804226 166267.616924428 159983.6368014 153916.319751639 172373.967595346 166505.594950668 154722.658010481 640100.137091054 134020.50128502 121357.337689825 664470.128314821 561067.505665968 182121.450624574 113417.155918607 119467.285849034 118312.978597918 130424.459403402 129176.312249261 134425.771648168 118254.629003942 121970.133012762 120934.326329074
NEG_25938 6.518 607.16882 Spinosin [M-H]- C28H32O15 VGGSULWDCMWZPO-ODEMIOGVSA-N COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 0.757 87.2739788651977 1.06241382965328 297.73255072936 38.0076983650264 187.106754252895 180.926853078999 17988.0629459402 20237.8004996681 23714.9898937001 20430.5486800293 18601.0377522941 20330.7054277888 632.231066633549 868.037445672732 301.793478349065 405.704534925168 595.076126444175 596.754449325963 131.668799217277 127.77848999272 108.347119397174 71.7528176490012 118.520595085904 96.759904703821 7405.47551261836 7441.55616438356 7511.74381286188
NEG_26044 4.249 609.14478 Luteolin-7,3'-di-O-gflucoside [M-H]- C27H30O16 BISZYPSIZGKOFA-IPOZFMEPSA-N OC[C@H]1O[C@@H](OC2=CC(=C3C(=O)C=C(OC3=C2)C4=CC(=C(O)C=C4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)O)[C@H](O)[C@@H](O)[C@@H]1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.805 2105.48479277869 3576.34364665431 2933.68187447529 2563.35505271595 3044.28443641274 4451.41947922013 26044.005119213 24775.1678670168 25107.6944860876 27323.0335737509 25322.7452480705 24941.139737415 17466.478421919 16865.650563192 16773.8148207694 16121.8165837395 18890.7904600273 17435.7006849753 641.60363011046 1017.17181951447 1129.37151564506 825.098653627021 1074.48314592783 1093.34020587362 15064.8939346559 14482.6056643742 14887.9999929292
NEG_26047 5.999 609.14679 Rutin [M-H]- C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N CC1OC(OCC2OC(OC3=C(OC4=C(C(=CC(=C4)O)O)C3=O)C5=CC(=C(O)C=C5)O)C(O)C(O)C2O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides C05625 0.92 37115.1506448228 670.849339435745 23892.7091472533 660.604399583335 476.457682283795 38653.4896402925 2785.92676842099 2143.85040342513 2853.14069691311 1142.60511311183 2470.0761491178 7992.18723170427 22460.8826827193 21487.8888344465 19786.6905954579 19974.0004644 19958.7630634485 17779.1712074783 11290.1912871719 10087.9431430214 11034.6118038529 11361.8153116804 12244.8905458569 12409.6738811643 8861.18413144697 14942.364056882 8913.72926588297
NEG_26053 11.663 609.15271 Kaempferol 3-O-sophoroside [M-H]- C27H30O16 LKZDFKLGDGSGEO-UHFFFAOYNA-N C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 0.81 1839.52526871509 1919.75025783584 1407.01764451037 355.232688564197 1561.61921955024 1609.80078373361 12659.0521342477 11278.6118397199 12528.2820312539 11272.4002427268 10764.1984007902 12016.2030968092 2278.10996191682 2335.75985386297 2129.709279026 2174.68338975044 2219.77301464238 2195.60482240464 1683.18626192661 1767.89363016974 1670.85054907106 1997.48105898215 1444.82055723953 1627.81158432941 4896.46602887477 5015.43889645596 5015.19532269119
NEG_26081 8.069 609.341 Kaempferol 3,7-diglucoside [M-H]- C27H30O16 XFFQVRFGLSBFON-DEFKTLOSSA-N OCC1OC(OC2=CC(=C3C(=O)C(=C(OC3=C2)C4=CC=C(O)C=C4)OC5OC(CO)C(O)C(O)C5O)O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.825 544046.087459174 597684.400821353 1020198.48680937 591341.524598661 566852.27723683 551289.220420718 386190.585059382 374697.946006741 368875.975223064 367659.971221958 361311.421835368 337689.242933927 426453.687631996 428535.093211353 409135.280103024 427379.42637701 738559.248098364 385023.39143892 428444.468430795 431640.033946453 449709.105852432 453029.983137431 855275.857621005 442301.107480278 537440.000271389 546624.650612238 524699.55794698
NEG_26146 6.03 611.13831 L-Glutathione (oxidized form) [M-H]- C20H32N6O12S2 YPZRWBKMTBYPTK-BJDJZHNGSA-N NC(CCC(O)=NC(CSSCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C(O)=NCC(O)=O)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.747 21785.9884998302 21974.912451106 23354.5881955834 26909.3913889644 25707.5911626275 27272.2553639918 91517.0294083907 96084.4166716247 86769.2112705228 83148.2371031502 111074.887334756 100983.973905357 8437.95136071496 6155.7778959878 8175.40685138387 9218.6802270959 11459.738373135 12444.0391465088 128615.455808299 131815.227148164 125387.319462946 133401.284978109 145906.866075924 14297.6241289618 45973.1239614699 39458.1063269321 46040.3027820381
NEG_26260 6.202 613.15332 Glutathione (oxidized form) [M-C6H8O6-H]- C20H32N6O12S2 YPZRWBKMTBYPTK-UHFFFAOYSA-N NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.753 466.201330914816 265.159400436338 118.304647012065 110.237978017754 128.390093247358 210.406869084587 47936.5188312408 48422.4801935036 46839.0092955576 49053.7698600469 41055.1635770186 44028.5471897032 3724.46128247193 769.945818516716 2273.83229472966 2646.37785897533 2069.26292525422 2417.09737248245 1755.99004102442 1837.56029800619 1763.61449124439 2082.10480511513 2042.85743712095 4783.84608849082 15782.846658189 15234.5293225946 15471.9999928295
NEG_26347 5.282 615.09656 2'-O-Galloylhyperin [M-H]- C28H24O16 PXGWEUQZDRUMRE-UNZYZCBSSA-N OCC1OC(OC2=C(OC3=C(C(=CC(=C3)O)O)C2=O)C4=CC(=C(O)C=C4)O)C(OC(=O)C5=CC(=C(O)C(=C5)O)O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.864 28609.2966076888 20702.1058656389 16072.2125465969 15673.8627135099 14289.121972684 15175.0677527227 4887620.08221788 5340345.97921895 5409154.37548799 5227446.49427549 5340929.91324813 5020787.78649399 142811.243283571 130695.280606436 142442.061925681 130077.174504838 132796.599891266 131277.546494898 33782.4709116702 32189.9290374816 29598.9856991511 33556.291873499 25781.0822621177 32132.223671221 1790875.67214441 1792318.42104355 1725613.92481546
NEG_26356 5.582 615.10101 Gallomyricitrin [M-H]- C28H24O16 IXDHJNNHLVGCLC-MXXRNXGISA-N C[C@@H]1O[C@@H](OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(O)C(=C4)O)O)[C@H](OC(=O)C5=CC(=C(O)C(=C5)O)O)[C@H](O)[C@H]1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.879 24374.3019325521 21362.3397428591 18874.5306884353 17627.4625001407 17372.4190216002 17155.7717509038 8424617.9283651 8065547.39876952 8123806.34815736 8160349.26745807 8214411.22000062 8024493.88002561 390815.588839509 360946.598474904 369302.109943285 366241.385173463 366226.536746986 387268.064629998 234469.750971447 227257.062027729 228585.155542063 227562.422918011 232679.200872099 202612.774038798 3172233.02018948 3180428.09355369 3084097.84947215
NEG_2639 4.517 223.05998 Sinapic acid [M-H]- C11H12O5 PCMORTLOPMLEFB-ONEGZZNKSA-N COC1=CC(=CC(=C1O)OC)C=CC(O)=O Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives C00482 0.879 664.154763492051 341.260757219313 299.083896365212 1035.92435350206 1538.69526532449 971.688053075006 248262.494620257 247463.517037178 242863.308564502 239227.241214344 251171.027074905 243537.008992011 2377.60210608623 2777.01113837864 2134.69919939885 1950.94731030609 2683.74782956966 2417.73961559374 1054.75589461583 1310.45943097179 1306.48907106222 1063.61090814036 746.82556660222 1220.37058730731 73664.0529580546 74368.1067223198 73475.9437191073
NEG_2655 6.217 223.13374 2-Hydroxychalcone [M-H]- C15H12O2 UDOOPSJCRMKSGL-ZHACJKMWSA-N OC1=C(C=CC=C1)C=CC(=O)C2=CC=CC=C2 Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones 0.783 7479.92729491629 8884.98417574558 8054.7308538436 10314.2533219811 8099.13721929229 6199.33816116649 383130.709472498 376832.078560629 386052.051718676 388521.76914739 395778.717809218 383751.346822657 22362.8814311848 23169.9935276794 23300.0346033013 24894.549342073 21164.5287213881 24426.1301075544 19578.805384414 18195.1043521782 20558.3195277033 19308.1254597168 21131.3300871672 19950.0412311835 101664.095336591 100177.34429726 101663.617848441
NEG_2660 7.632 223.13535 13-Oxotrideca-9,11-dienoic acid [M-H]- C13H20O3 XHDHWGKEDVWKAN-UHFFFAOYSA-N OC(=O)CCCCCCCC=CC=CC=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.774 105783.503121134 110301.479856919 114211.676646875 110929.046360559 114699.180804211 117931.461095531 1566437.31952217 1566957.89037442 1589735.75025501 1586871.69820509 1615486.96748845 1641087.40504203 63204.7125328071 67636.0462126697 64606.255417104 67690.4620379087 68415.4431039859 69309.9661909266 30039.1907237337 26855.1127535249 27786.3121588415 31721.0161502895 33182.6747607802 31152.5527835993 377887.045871148 377888.473562671 376554.644809191
NEG_26775 6.057 623.15533 Narcissin [M-H]- C28H32O16 UIDGLYUNOUKLBM-GEBJFKNCSA-N COC1=C(O)C=CC(=C1)C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C5=C(O2)C=C(O)C=C5O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.873 630.987150404149 393.442145044467 534.379609475801 1049.30112174619 968.382239283039 357.547129139644 1269.73638034601 619.506159935513 1462.47204277038 707.11401236652 320.29875778136 2181.74797618818 45363.1175207811 63631.8539602336 61593.0206674105 58143.4963180092 69535.460248376 50527.3734980519 17419.4184874018 19625.5480629202 21220.4500933992 21174.0639279046 20260.5899049252 22944.4719649377 16469.8034546248 15028.1465217984 16474.9055031267
NEG_26776 4.508 623.15863 Isorhamnetin-3-O-galactoside-6''-rhamnoside [M-H]- C28H32O16 UIDGLYUNOUKLBM-UHFFFAOYNA-N COC1=C(O)C=CC(=C1)C1=C(OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O1)C=C(O)C=C2O 0.743 227.833680960993 101.934688451578 67.9634807246254 72.9691760619102 138.958434677037 189.96751587038 7365.66578820227 10040.4112289085 6507.44468279997 11836.6605409121 8492.05894245444 12484.2139865089 21617.0942705728 19045.6046127828 18141.694169223 18403.7548783233 19733.0588601769 19897.714631431 3771.24002015497 3216.990120926 3459.16161616371 3951.42603044041 4480.63278441468 3401.86419979162 8707.00583653135 8698.78805341684 8707.0067609117
NEG_26812 12.729 623.47473 FA 44:12 [M-H]- C44H64O2 QLVGHSAPDUUNLW-UHFFFAOYSA-N O=C(O)CCCCCCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.703 342.584731619029 80.8420442118442 112.56590081839 52.4926256831749 61.8157947934158 465.813295338471 12602.8614894267 14189.5592129203 14649.2960029997 13699.1754161757 11589.9176383988 17299.9341596456 1212.25628603149 1737.15061740378 2401.96622137173 2277.50409892058 2471.83646937659 2606.48451600982 1950.56708677621 1654.09624388668 1551.52866380418 1919.32493374542 1144.56158712942 2114.75319991102 5874.00000689554 6193.63501820586 5608.6371203212
NEG_26862 5.104 625.1391 Quercetin 3-O-sophoroside [M-H]- RDUAJIJVNHKTQC-UJECXLDQSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2OC3=C(OC4=C(C(=CC(=C4)O)O)C3=O)C5=CC(=C(O)C=C5)O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.73 2547.14951697578 2899.05799839277 2798.78052983275 2887.92578203985 2729.16468809742 2477.62763945106 92233.9345055607 103683.093702858 95802.6197349308 94403.0691383347 92418.9471137277 88317.3744074265 6458.69234197474 6383.10247461374 6733.10466171589 5620.28224634146 7680.22278759468 6900.02678960103 1503.46356138085 1323.60809676291 813.404768819691 1619.77015827806 944.870687626157 1634.92605392932 34024.4818593453 34028.0967419965 33533.6248011566
NEG_26863 5.908 625.13983 Quercetin-3,4'-O-di-beta-glucoside [M-H]- C27H30O17 RPVIQWDFJPYNJM-UHFFFAOYNA-N O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(OC5OC(CO)C(O)C(O)C5O)=C(O)C4 0.748 1327.64304601074 1593.37630100983 1266.05484764784 1392.82462400076 1639.96202604534 1687.49518322776 35081.6568670868 34217.3553116642 40219.5034031971 40611.7474102323 34963.9935429343 35347.0358116627 11858.5911825114 2654.30669647534 5098.48131612564 7368.51146908666 9242.77705771401 3700.10912781412 14470.8098783183 11220.3302007829 15064.6510380996 12988.9013185742 11017.5141758061 11566.331817882 19803.2081144679 20515.0163071503 19807.5803393028
NEG_27056 5.025 629.11261 6-O-(4-Hydroxycinnamoyl)-beta-D-glucopyranose 1,2-bis(3,4,5-trihydroxybenzoate) [M-H]- C29H26O16 QDSDUIWGMCGLHI-VTULTLKESA-N OC1C(O)C(OC(=O)C2=CC(=C(O)C(=C2)O)O)C(OC1COC(=O)C=CC3=CC=C(O)C=C3)OC(=O)C4=CC(=C(O)C(=C4)O)O Phenylpropanoids and polyketides Tannins 0.74 15965.6463553527 12843.0206076783 15933.8835453302 16046.5622043248 16103.5726664156 16984.6794705241 22063.1955585968 34146.7286169402 24840.811984544 35772.1462182798 36723.2569470326 39036.7546019977 16871.798281623 17277.9350454923 15561.0860066873 15883.3948073243 11839.4879786494 15544.3767564908 5945.72761004791 6520.29457997186 6019.9665338539 2380.61706719825 5849.01434438366 5448.5571685629 17537.8708060038 16985.3301949391 16976.0680543339
NEG_27170 5.243 631.0929 Myricetin 3-O-beta-D-galactoside 6''-O-gallate [M-H]- C28H24O17 FOMYLMGOSTVYEE-LEENXRGASA-N O[C@H]1[C@@H](O)[C@@H](COC(=O)C2=CC(=C(O)C(=C2)O)O)O[C@@H](OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(O)C(=C5)O)O)[C@@H]1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.819 13829.7155964691 7669.45937634269 5448.03042766513 7293.21886063942 4867.41388354659 6430.29606791533 1451172.26062866 1559637.41229998 1488122.38459277 1536949.22445979 1617021.90159594 1499092.36750704 24092.8871431274 6143.79898168715 10770.7139229757 20949.9655605477 15865.0689489039 19991.5553496795 6994.53141099507 6984.56253917607 3997.62188330213 25903.4612907866 24226.6302876091 19110.561366503 511725.919497836 490955.760739926 511795.775359969
NEG_27263 1.214 633.07037 Corilagin [M-H]- TUSDEZXZIZRFGC-XIGLUPEJSA-N O[C@@H]1[C@H]2COC(=O)C3=CC(=C(O)C(=C3C4=C(O)C(=C(O)C=C4C(=O)O[C@@H]1[C@@H](O)[C@@H](O2)OC(=O)C5=CC(=C(O)C(=C5)O)O)O)O)O Phenylpropanoids and polyketides Tannins Hydrolyzable tannins C10219 0.894 5943.62454632873 4619.05042592231 6439.20793409758 5626.64728206621 5733.02676276436 5641.26884755463 41491.5003085117 49196.7574835649 50819.0665992107 48459.8571265229 54555.4968851643 58621.6355341509 860.38737768118 2907.15289194693 1775.21563084787 545.624042469136 441.202758079448 2975.18084822235 422.399312248422 414.451809143476 359.819986510953 449.644974287417 187.135258983233 1541.99152210028 10336.5168195244 11345.484696307 10339.845731439
NEG_27320 9.995 633.39746 Echinocystic acid-3-O-glucoside [M-H]- C36H58O9 WYDPEADEZMZKNM-UHFFFAOYNA-N O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CC1O 0.82 433.091702951359 358.270899109516 395.399431771775 334.202895939596 184.814358047586 198.180348007662 1273.71184514411 3481.4268643889 1452.92815192035 1499.38387171523 606.44242991033 1801.10856859522 3940.3955545151 3831.23599414972 4036.64793446751 3703.75443061196 4407.67446843994 3595.58001986981 153.136732611993 74.6072727564099 147.250717847833 102.875019733072 181.489365648476 109.838701256913 2037.1485117355 2007.72306608419 2016.99999960682
NEG_27378 3.017 635.0882 1,3,6-Tri-O-galloyl-beta-D-glucose [M-H]- C27H24O18 RNKMOGIPOMVCHO-SJMVAQJGSA-N OC1C(COC(=O)C2=CC(=C(O)C(=C2)O)O)OC(OC(=O)C3=CC(=C(O)C(=C3)O)O)C(O)C1OC(=O)C4=CC(=C(O)C(=C4)O)O Phenylpropanoids and polyketides Tannins 0.859 35525.1501730826 35672.5274071616 31969.8728719979 36382.5270113222 40216.472255493 42437.9399503802 365099.867923006 357496.840766809 358770.051415074 349657.579875867 376564.548430649 381543.405039519 186544.408960931 177441.426887566 208705.501046814 203637.318577033 194454.357966573 209251.821941828 241092.740864382 257128.145679094 234960.573702248 247591.211302146 249646.858093083 284346.009688651 270435.910151262 277276.565026959 277289.164858726
NEG_27379 2.804 635.08893 1,2,3-Tri-O-galloyl-beta-D-glucose [M-H]- C27H24O18 MACFXELYCBWKGT-VFTFQOQOSA-N OCC1OC(OC(=O)C2=CC(=C(O)C(=C2)O)O)C(OC(=O)C3=CC(=C(O)C(=C3)O)O)C(OC(=O)C4=CC(=C(O)C(=C4)O)O)C1O Phenylpropanoids and polyketides Tannins 0.88 30709.5102525648 32080.3064869241 32837.8824428141 34276.0965884126 32870.4641434179 33291.3000468047 248373.91747557 234754.125022113 227799.842022135 237144.631612819 230661.262702253 243358.085506081 159271.519403589 169094.427107167 145555.313801136 153054.387358846 173480.983539615 161862.429317044 174113.945095403 154828.813578428 173516.021510277 161831.531979466 194257.595158492 181765.601807767 152215.821278771 155182.398545886 152225.388656993
NEG_27504 8.785 637.37311 Decahydrogambogic acid [M-H]- C38H54O8 ZZGVJHSBRGZEML-UHFFFAOYSA-N CC(C)CCCC1(C)OC2=C(C=C1)C(=C3C(=O)C4CC5CC6C(C)(C)OC(CCC(C)C(O)=O)(C5O)C46OC3=C2CCC(C)C)O Organoheterocyclic compounds Benzopyrans 1-benzopyrans 0.703 24.9348648252281 7.92976086167459 19.7019897063474 76.3795622716045 43.8212819990711 100.782399101786 3764.69702439396 3717.09986797403 3298.14709435055 3998.95211816324 3694.53019055927 3711.53477949855 55.9822656985122 37.5363490140781 25.9480509654168 46.1325873317791 97.2418283634309 24.1559381690114 9.78625891231955 56.2906843203284 15.9712476319209 10.1040448603178 9.21534372580915 52.9617918603701 654.251542530629 664.511880367945 611.75123536733
NEG_27511 12.734 637.43073 Ginsenoside F1 [M-H]- C36H62O9 XNGXWSFSJIQMNC-UHFFFAOYNA-N OCC1OC(OC(C)(CCC=C(C)C)C2CCC3(C)C2C(O)CC4C5(C)CCC(O)C(C)(C)C5C(O)CC43C)C(O)C(O)C1O 0.845 1253.93294021079 1168.11656782833 419.490793441412 1185.07452797512 953.830168464783 1089.44236578521 20460.846169382 20509.9309525787 21608.0824711057 20909.8800849985 20417.8638234664 19658.0741873399 12245.0939685715 17702.0084677712 21552.7895577281 22092.0435227977 20059.9176203411 17956.4634716538 3976.3071676069 4884.76513063589 4078.99612617123 5764.07323791635 4556.70779145067 5211.43324487484 16677.47909867 15923.8963776625 16681.5552513625
NEG_27558 6.581 639.17126 3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5R,6S)-3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione [M-H]- C32H32O14 PONPPNYZKHNPKZ-BAHCCNBTSA-N COC1C(O)C(C)OC(OC2C(O)C(O)C(C)OC2OC3=CC=CC4=C3C5=C6C(=C4O)C(=O)OC7=CC=C(C)C(=C67)C(=O)O5)C1O Organoheterocyclic compounds Naphthopyrans Naphthopyranones 0.736 6838.10020660133 6705.09817208533 6020.84545126382 6266.03971804036 6262.14001004467 5621.67731978198 19919.1930649507 20048.4114297708 19188.0429936546 22250.0272312482 20414.5412124497 18887.1547956204 39064.2861431314 43243.0899829734 35905.8641711422 29902.9055124122 32318.4130942111 31010.6772997049 4249.39792734657 4143.76552785408 4242.76779508332 4094.29392081362 3401.44913432228 3557.57640775818 12382.3440960061 14405.0440083299 14319.7061416321
NEG_27835 5.606 645.11285 Quercetin 5-Glc-Rha [M+Cl]- C27H30O16 CAENGMLSMONNBU-QLYOBGCHSA-N CC1OC(OC2=C(OC3=C(C(=CC(=C3)O)O)C2=O)C4=CC(=C(O)C=C4)O)C(O)C(O)C1OC5OC(CO)C(O)C(O)C5O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides C17563 0.887 2063.21291454289 1771.10358074815 1747.42822389905 1490.7023116173 2014.93448279852 934.650691287014 88111.1599665614 81365.7538100531 89520.5924431197 90030.1877293533 91590.0886311612 84965.027737331 12739.4186240602 11415.2126418527 9082.73864496636 13265.5152430799 15621.002063769 12190.8316687042 6631.90524318297 7521.20366621328 5271.47128175327 6129.35153176606 5805.51724501522 6950.57147244658 36195.6659206141 37318.2866957617 36192.0647990476
NEG_27994 12.489 647.45099 1,2-Dipalmitoyl-sn-glycerol 3-phosphate [M-H]- C35H69O8P PORPENFLTBBHSG-MGBGTMOVSA-N CCCCCCCCCCCCCCCC(=O)OCC(CO[P](O)(O)=O)OC(=O)CCCCCCCCCCCCCCC Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates C00416 0.774 4561.05601575605 6312.75914872131 7314.67455903937 7153.12876738197 4035.05661098595 4343.14676771543 71153.232082626 60309.2123757449 65504.7998073845 70994.5892945311 60001.3109427651 65901.9140062361 6175.78822806022 6676.33050898856 13453.3385330427 19786.9930559216 11843.0518571903 7484.68832117446 8333.76434528952 13187.6830939957 6147.0283678986 13013.1413766315 9994.14627130419 10860.2311602409 20950.8967441331 24501.936561445 20938.1552910368
NEG_2815 11.54 227.20087 Myristic acid [M-H]- C14H28O2 TUNFSRHWOTWDNC-UHFFFAOYSA-N CCCCCCCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C06424 0.86 241567.658585022 234640.215228079 279869.388852242 257761.42909083 258749.22420446 253044.154483613 346133.764294379 371935.44045931 346536.307086496 352372.597734918 354474.252509398 365050.627670244 717923.685570498 741863.658782124 749493.910075004 742443.569599231 819109.320457462 776001.81154379 539435.569638557 514339.478639771 524932.989625377 502873.255885316 562490.595541245 521697.90612996 457740.320381569 445530.458454354 456150.712939413
NEG_2865 6.704 229.14447 Dodecanedioic acid [M-H]- C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N OC(=O)CCCCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C02678 0.818 1402.95659459871 1238.3031489485 1762.40635921356 1373.38704086339 789.766615509929 2582.54915365308 40583.5344151806 39104.8122853492 38884.0991444931 40261.9873312635 40907.6043563763 37982.8698127446 14187.4305367153 15613.5337389866 14732.5585159416 13691.8069383795 16092.0641701965 14423.9183787333 2320.00373331784 2277.24125473475 2109.0318173637 2587.17828942958 2173.74748030065 2232.53819099643 14561.0959156659 14530.098736557 14529.9863392159
NEG_28780 13.875 667.4231 Ginsenoside Rh2 (S-FORM) [M+FA-H]- C36H62O8 CKUVNOCSBYYHIS-UHFFFAOYNA-N OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC(O)C5C(CCC54C)C(O)(C)CCC=C(C)C)C2(C)C)C(O)C(O)C1O 0.789 49185.2267079909 43368.3695463249 47431.4442924185 43749.2441447099 45511.7065668875 51715.492790128 33369.9271938419 33982.0249774193 33606.4019798807 35970.2415769413 35108.7829482979 31653.9387164815 98960.9697161565 91265.731296075 88712.9453872982 101927.730371247 108988.510329259 84318.4824578793 55637.5809751989 56432.6001586715 47660.5775105669 45337.9005949249 43930.2873515755 41910.0553213056 58665.0933680416 61012.4842021857 58675.9625089742
NEG_29063 12.562 673.48645 (1-Hexadecanoyloxy-3-phosphonooxypropan-2-yl) octadec-9-enoate [M-H]- C37H71O8P OPVZUEPSMJNLOM-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC(CO[P](O)(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates 0.817 3778452.4489241 4467435.72547879 4897195.49439292 5004603.10599895 5172068.85078535 5133412.50178993 4410533.82818472 1963661.89759355 1637050.93298657 1510132.10403153 1547402.67619189 1452879.75393271 4846785.40542612 3867740.54501045 3183412.19321066 2989145.35747995 2983134.57985254 3081349.73368658 3642888.10301641 3802099.19542167 4605607.2672223 4481681.67977798 5237164.36965945 5198382.61048608 532320.004645626 633814.816709708 527966.300817827
NEG_29133 10.402 675.35944 [2-Hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadeca-9,12,15-trienoate [M-H]- C33H56O14 MPSGDHOYFIUPSO-UHFFFAOYSA-N CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O Lipids and lipid-like molecules Glycerolipids Glycosylglycerols 0.884 7533.45486030813 7743.84285746666 7799.79046879413 7518.76773300943 7705.29797450221 8609.62659060821 144449.139315283 147326.290857042 148504.097276289 152067.51121833 149007.511882678 142419.230690577 28544.8034706844 27959.9587360962 27737.2390774968 28301.7868789342 28247.551080003 28536.3428489795 28571.3030215323 28356.6529269857 27459.6805593333 29594.3950338912 28838.0616435114 31030.2446081603 47165.0638393363 44044.8190290406 47152.5746520731
NEG_29182 5.612 677.15308 Tricaffeoyl quinic acid [M-H]- C34H30O15 OAFXTKGAKYAFSI-UHFFFAOYSA-N OC(=O)C1(O)CC(OC(=O)C=CC2=CC=C(O)C(=C2)O)C(OC(=O)C=CC3=CC(=C(O)C=C3)O)C(C1)OC(=O)C=CC4=CC(=C(O)C=C4)O Organic oxygen compounds Organooxygen compounds Alcohols and polyols 0.898 186627.990185102 206910.040708866 208098.210934158 213540.860426072 200978.503939126 209583.033995668 1856.23675161861 1717.5522873936 1638.46015495714 1372.10087857989 2585.26846443374 1776.60274338261 6677.15327282218 4282.91708574041 3996.33543283995 6214.3011806117 4128.93136764706 4002.00934391215 4999.79889368627 4676.62850564738 4599.72203217634 2330.38287740816 5137.49257068626 5404.17852406474 82778.3938912601 83847.7089035633 82780.2129014236
NEG_29289 7.094 679.36499 1-O-[(2alpha,3beta,5xi,9xi,18xi)-2,3,19,24-Tetrahydroxy-24,28-dioxoolean-12-en-28-yl]-beta-D-glucopyranose [M-H]- C36H56O12 NZNHJGNBLPBNLU-YIKANFTBSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1O)C(=O)OC6OC(CO)C(O)C(O)C6O Lipids and lipid-like molecules Prenol lipids Triterpenoids 0.763 105.140879035049 207.887062145215 143.120471250721 58.6131129454365 356.717936683124 293.195741543472 14114.161515688 12933.0911366527 14151.7510494558 11375.0151733638 12468.2175320614 12681.7855562725 5001.16859714221 5553.12941732046 5933.17894396478 5371.63185583804 5546.22222192746 5858.75034132289 1994.78636831926 1667.76942901511 2157.28239415497 1988.3740316244 2241.00911356648 2379.33272736313 5795.3110630749 5548.08560807902 5546.30557303813
NEG_29450 13.879 683.43182 Ginsenoside Rh1 [M+FA-H]- C36H62O9 RAQNTCRNSXYLAH-UHFFFAOYNA-N OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(O)(C)CCC=C(C)C)C5(C)CCC(O)C(C)(C)C25)C(O)C(O)C1O 0.818 20025.0094533479 21598.8537431362 24671.0995660477 29174.8917820512 26809.5893363093 27579.9639391595 12656.0567775685 13869.8580618501 14460.2629292822 12834.8693742257 14582.5978350229 13884.1377097951 55371.2021796383 54242.7417666944 51208.827754182 59516.4916162747 54967.2412824838 48481.8775894415 29872.0024192899 25202.6481639829 23099.5548248069 24151.7838480497 23350.1768352142 23189.6543515519 26307.6735610535 27359.021457527 27358.8424455506
NEG_29503 11.571 685.263 Secoisolariciresinol diglucoside [M-H]- C32H46O16 SBVBJPHMDABKJV-UHFFFAOYNA-N OC1=CC=C(C=C1OC)CC(COC2OC(CO)C(O)C(O)C2O)C(COC3OC(CO)C(O)C(O)C3O)CC4=CC=C(O)C(OC)=C4 0.779 306.04316107282 128.063239323568 263.220276826882 287.239113767341 72.3512019723928 580.164118420048 49563.4872357487 40395.5512409345 38462.6845812214 39521.6043933804 22012.1356233438 42640.9066970173 235.133519537438 510.893074587719 720.314315976164 370.283243429226 863.934859569671 501.554807286623 381.563231425719 231.388014474704 119.317254874556 89.0405328883606 271.34155892259 323.120843372307 7982.11234052109 5723.30048098789 7938.7672951794
NEG_29696 12.35 688.49445 PE 32:1 [M-H]- C37H72NO8P CZOSTDZGCCEZTJ-PEZBUJJGSA-N CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCC 0.714 15566.7983756767 276903.602049061 21490.2143472569 304764.098958909 37585.956454595 43203.7165066089 76045.7719503514 19871.9208535573 31568.7547983466 45356.7610246642 24200.5608379151 39003.7103962218 355558.640222251 23698.7897987851 89036.5420340422 88565.2917331507 42510.7436476587 32257.2735229832 90377.6411601812 74379.2965725676 29948.9179356788 79449.8060384539 41545.8731319501 60261.9649009934 929.25745152629 929.953760130923 683.684916725388
NEG_29795 13.944 690.51135 Dipalmitoyl phosphoethanolamine [M-H]- C37H74NO8P SLKDGVPOSSLUAI-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC(CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 0.726 11473.5653069868 11233.3089859658 8368.61754442912 10159.4497859207 10688.9139969853 10159.3200128147 2688.37647305213 2125.20559911265 2412.67349822121 2104.85360142942 1791.83677696132 2672.01253898943 12021.2837397852 16991.5331786407 12928.9277346888 15126.3006280868 18444.4771373879 26206.0906520396 44124.6808510479 44250.730747862 42466.1616545991 40662.6970387901 41262.0232757278 44598.0794738545 20727.5239377515 21505.3638588952 20727.6597707206
NEG_29916 13.615 693.4549 PG 30:0 [M-H]- C36H71O10P ZAXBYLHGBBMAAY-UHFFFAOYSA-N 0.789 10397778.9905132 9490333.5952228 9966553.20045009 11245397.6213588 10364646.0356249 11232162.1593079 4515834.13680695 4949546.46841421 5230171.90763134 5148365.5053153 5448080.25218755 5060859.11887711 15768908.9073362 16410503.6463379 15742855.1940424 16145496.7603758 16108201.0547247 16883330.4644636 8544306.09144226 8235296.8097646 8541541.95487212 9424895.66341198 8381492.68132544 8672777.08089074 8769859.9640638 8632188.78252686 8631980.07288176
NEG_30327 7.374 703.37872 Voacamine [M-H]- C43H52N4O5 VCMIRXRRQJNZJT-UHFFFAOYNA-N CCC1CC2CN3CCC4=C([NH]C5=CC(=C(OC)C=C45)C6CC7C(C(CC8=C6[NH]C9=CC=CC=C89)N(C)CC7=CC)C(=O)OC)C(C2)(C13)C(=O)OC Alkaloids and derivatives Ibogan-type alkaloids 0.765 44.0495311112904 63.9255410449334 72.7249135239302 68.3981918984066 33.443046721883 87.4994516464009 122025.367514429 104800.636347334 91457.4491575528 113775.980856132 60493.4592798679 55439.1900414554 349.723741677171 375.017678166597 92.1339321863606 215.637343353807 293.601498884684 418.468907970868 184.817437837941 190.157281518763 148.977627388725 1272.78100506472 1073.99942875491 1558.78074657861 14973.1208439676 12977.5394427607 12918.6071387096
NEG_3036 2.379 235.10701 Alanylphenylalanine [M-H]- C12H16N2O3 OMNVYXHOSHNURL-WPRPVWTQSA-N C[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.742 1739.58799941634 1859.09721703551 1890.77453547897 1697.06933278205 1773.20470941309 1877.48976034176 12351.4357555078 15065.4186270036 15402.5793841957 16304.351530776 15809.3833191539 15030.3994009483 44403.5843327887 68292.333685404 65753.0215268975 65550.775522363 68553.4914889971 62895.1510017757 1862.46788431166 1964.65619888114 1785.83066605663 2096.2095235747 2452.39410307481 2418.96198592919 13879.987756124 15029.3183153969 13875.1729224324
NEG_3054 10.091 235.1702 Dihydroartemisinic acid [M-H]- C15H24O2 JYGAZEJXUVDYHI-DGTMBMJNSA-N C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)[C@@H](C)C(=O)O 0.746 9998.43690695528 11787.9494655584 11101.1038758521 10341.0181132156 12960.910141644 12069.0116604167 28263.8646606141 27559.3604835684 27342.4554765851 27998.8008433992 29192.9154008779 29417.5968463182 9605.78194868111 9002.72665389842 9754.69821880004 9980.59882717942 10382.3097002323 9900.66926791699 20663.5419414061 19439.2874620696 19955.3642364651 21218.7714780205 21732.1275281143 21601.501797739 15105.3047928675 15542.7114495972 15103.7952047612
NEG_30618 14.482 712.4942 PE 34:3 [M-H]- C39H72NO8P QONZHKTZKTUIMU-SVNQLWEDSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN 0.873 6875418.33796595 9344362.5170671 7059257.64938541 8600295.94927302 8072182.16111319 8629389.23431068 943207.9648086 872816.48318633 778435.504397486 929202.390627005 937016.938793602 800653.902913479 3732890.36419429 3205027.34026463 3267157.8170186 3627722.76380472 4137124.61687279 3131613.2732064 1387730.40512312 1710068.78418916 1445402.60322742 1691507.95664215 1596485.36992658 1609806.18661072 3573430.91495001 3481739.8495728 3573801.37889174
NEG_30682 13.58 714.50739 PE 34:2 [M-H]- C39H74NO8P HBZNVZIRJWODIB-BCTRXSSUSA-N 0.856 133834.981188521 138800.65225752 138088.803503068 151401.286668228 140766.945215061 145618.375196652 128787.23443186 117772.480492734 124609.020397071 109817.40950314 125074.518019784 121506.635551381 352601.127066116 374882.490911258 435212.674891472 434333.328515119 406596.940506055 392928.524444988 222038.39974987 240609.672770697 217806.162446208 240216.148488698 241499.901663759 263396.47334328 130585.927818657 130586.175393487 130315.832378685
NEG_30719 7.089 715.34332 Amatain [M-H]- C43H48N4O6 RZBFPDQKWUWUCK-UHFFFAOYNA-N COC(=O)C1=C2NC3=CC=CC=C3C24CCN5C6OC78C9CC%10%11CCOC%10CCN%12CCC7(C%11%12)C%13=C(N8CC6(C9)C%14OCCC%14(C1)C45)C(=CC=C%13)OC Alkaloids and derivatives Aspidospermatan-type alkaloids 0.734 4229.15781598221 3383.819407504 12345.7775767739 7800.63889346739 10625.9501663507 5156.89920748968 12867.1365614049 13381.0372923511 12821.3590262483 11801.1010124725 12183.035891189 11851.8551238221 7830.22171341797 6495.72324768551 6905.32652008526 6448.77911381038 6041.35114739335 5622.90200101647 2580.44731475089 2884.45876379929 2362.24143832776 3288.68239733483 2190.8816591839 2673.62012414792 6172.23868456787 6654.05933677686 6452.00000581442
NEG_30764 14.04 716.52307 PE 34:1 [M-H]- C39H76NO8P FHQVHHIBKUMWTI-ZCXUNETKSA-N 0.815 29081.2272144565 42161.949874295 39030.017095544 39180.0555862014 43253.1558728094 44483.6198695745 33708.9912281882 21657.6805582391 24327.6177017186 29303.4852845804 26325.9632947911 24102.7658050689 51318.4176789207 43619.6093893629 43593.5267476516 46088.5598365469 43681.8140745728 46934.1520200052 157154.808175097 157906.911029266 139225.610319942 146452.811168881 145595.463821056 176243.957961589 47910.9515700696 48145.0200994306 46674.066989608
NEG_30811 13.767 717.47144 PG 32:2 [M-H]- C38H71O10P GHQNERCMPIDAAU-VMNXYWKNSA-N CCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC/C=C\CCCCCC 0.765 769.178460748578 1343.60951191926 832.803333150632 1809.31849699632 1395.03760642015 748.21736992432 303091.586165078 374035.761307295 377775.079774512 373771.178765816 409281.778843048 386180.387328808 1523.22900842464 4309.8048312141 2696.15341544294 4816.5426926825 4614.83176070666 5784.94971460886 1770.22710949833 1687.3570313952 1308.07003655258 1539.16560223307 1901.63826776075 1135.88870945499 83002.7202645115 82131.8233951851 82109.8816877198
NEG_30825 13.626 718.5426 PE 34:0 [M-H]- C39H78NO8P RPJZYOHZALDGKI-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN 0.739 63788.6726712253 30980.8429660808 28132.5074442811 28608.1632625159 22524.0017365673 27884.2696050029 12009.5825455819 20830.9407147377 8776.42233682757 20020.6541077601 10694.6778038827 22844.4263380238 13423.4582435762 22176.55297372 17030.0169199672 17418.9676961728 15586.4892273671 13221.9916027432 43897.4287988018 16554.1257440959 18142.3340534718 19593.1718833315 16330.5725111809 19749.151649929 313.03395814335 360.307578698368 312.124499750621
NEG_30870 13.769 719.48401 PG 32:1 [M-H]- C38H73O10P NOFOTAHTYLXZNV-PEZBUJJGSA-N CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC/C=C\CCCCCC 0.716 8105.10476659828 8630.4492523712 8527.47944468283 8299.53318367932 10545.8250874058 7787.16340154694 115987.250575968 137019.244351454 140516.314189337 138399.754055123 129507.085501463 122845.150969343 27521.8147251087 21824.1074577144 26931.1314336469 20610.2949383615 26831.1345206709 31368.4002505801 15027.1765752662 10038.546432011 8838.04796940303 9968.53366410609 7247.73075782447 9059.82212184134 47927.000016635 48415.6991161644 47099.4065132291
NEG_30950 11.938 721.50134 Dipalmitoylphosphatidylglycerol [M-H]- C38H75O10P BIABMEZBCHDPBV-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC(CO[P](O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols 0.822 69353.0639685806 48394.4168810757 38044.0793810737 45057.9899852362 52578.316700863 50671.2818385185 31765.1022269174 44882.5048876739 29885.2500089457 28836.5918718846 43649.9771676609 59437.8436377134 47877.0218597376 37692.3731285299 41000.2176130542 40585.4381386161 40272.0796548547 29876.8795674451 42533.1896840755 36498.8584851297 22113.2423802694 32804.9044378403 23399.4763032043 30990.2759032828 7605.01966504362 10919.2905922559 10026.0000324727
NEG_31223 13.5 728.52722 PE 35:2 [M-H]- C40H76NO8P UJCJWIHZUHMDIT-OHNCOSGTSA-N 0.877 139388.945448227 241347.732975256 230641.743705786 269680.085180421 229698.416134474 252773.891875936 176601.133433654 31894.5842993937 34413.4131391888 29329.4107567038 32427.042327911 33783.4394514878 288786.848173469 156972.456565002 173253.124225501 166704.009526439 163802.511090651 153424.218336069 138284.661373569 96989.4187731107 97513.7319060854 98675.5541908313 98831.6327648455 117700.125047016 6601.89109855343 6593.03865499378 5079.85106187856
NEG_31454 13.703 734.47705 Erythromycin [M-H]- C37H67NO13 ULGZDMOVFRHVEP-RWJQBGPGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates C01912 0.763 379461.359469664 352022.737026325 395200.461481881 399599.316023236 362851.480805685 398598.496579154 105497.041523663 108195.14214948 114279.76321996 107798.825098883 112978.501150948 106837.457261098 171220.59283324 210298.483637464 217918.732413759 219407.35495287 210302.094459651 205674.627483453 117444.879743995 111480.019869922 121553.189647869 125968.385493067 119656.936454145 128588.315139386 147987.663716141 146179.11766038 146173.298274622
NEG_31623 13.362 738.51196 PE 36:4 [M-H]- C41H74NO8P SSCDRSKJTAQNNB-MAZCIEHSSA-N 0.835 1692378.46110339 2001629.07415077 1791573.82063078 2045404.91929257 1873501.97584955 2125102.6236581 1494866.50883452 1311375.34207876 1407701.44310839 1295490.43173088 1451072.64631665 1460651.32044362 5613263.8428024 5993374.23284399 6252299.71590014 5933223.88592214 6016398.53179941 6074267.8077582 2950091.16142231 2898716.47438857 2780197.69777027 2840681.17570688 2889432.77309075 2943975.28317249 2382333.53551678 2406136.35513918 2394650.00029719
NEG_31715 12.997 740.52521 PE 36:3 [M-H]- C41H76NO8P GKAFCSRKMWFPSJ-RQOIEFAZSA-N 0.932 554007.048373517 1683038.02014744 1778115.08163981 1946681.622047 1963791.78935885 2019447.90282332 492306.750324728 163652.280364695 130676.735239683 132248.805173156 156739.064181963 137952.29375485 2030238.73087235 196470.149576251 193415.178139581 192843.307269047 202155.359660399 208771.056224657 1040889.96526525 496711.537031929 517030.58103977 546994.648125741 557331.299272133 617235.762220492 11819.0624759463 10810.14715949 10494.217502549
NEG_31795 12.784 742.54022 PE 36:2 [M-H]- C41H78NO8P YDTWOEYVDRKKCR-MLWYYCKJSA-N 0.866 1736170.00609607 1250513.70862187 1283343.0359613 1221911.33537948 1349081.52041969 1404306.24980661 793756.884269233 2174773.03583586 2016403.59575653 1980701.13837974 1965752.90037335 1951202.31253241 1371871.19070632 1260483.16681423 1331027.77427268 1224022.77049693 1303309.67573766 1275109.62332471 1627377.27318683 1019646.12984224 1064175.24714781 1035545.313285 1036832.93634236 1002284.8290819 25882.999946548 23359.2350800199 27473.7830715504
NEG_31864 13.794 743.48853 PG 34:3 [M-H]- C40H73O10P PTJBFPPEYDFAAQ-RUGCENDASA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OCC(CO)O 0.831 374836.528753484 384374.505355662 396212.609480516 442363.659805156 441335.979894697 453300.147495443 6069386.83898804 2747988.26458662 2650842.14397339 5860289.04881146 6140790.49462761 5616950.51667217 2215259.69140656 2246384.55218937 2340761.60467305 2303266.90647183 2353250.33370077 2422870.36232399 278826.281036847 271925.812481893 246538.800367152 261206.445365653 219093.579055427 232748.496475387 1185596.94902554 1179578.57838583 1451250.88344749
NEG_31903 13.742 744.55768 PE 36:1 [M-H]- C41H80NO8P JQKOHRZNEOQNJE-ZZEZOPTASA-N CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC 0.772 94080.5532727178 157978.161250921 202730.385399287 228439.307860634 217104.940509913 248852.49670065 42368.996263712 119059.824223148 86257.6166214182 66653.8969886136 81074.5351359013 73613.0849852929 195786.064887555 25145.5887209691 19330.4189083305 20679.4267710574 33112.6138177079 32437.1599634487 289795.682519106 138649.131673586 139613.582965227 140177.326903697 132429.33719277 133886.382021036 878.83107544984 622.769870615393 643.897566510099
NEG_31967 13.679 745.50244 PG 34:2 [M-H]- C40H75O10P ATBOMIWRCZXYSZ-BCTRXSSUSA-N 0.895 32178.3766072517 34501.7065543179 38968.8121532421 34134.8725635687 36579.1617761563 35834.5056206817 39535.0472152596 45135.3984440293 42602.2498586247 33086.02373233 37473.8816092538 31486.7337622036 72458.1379584795 64341.8104794096 77400.2522612145 67585.4808462097 71139.4034935898 74117.6076399982 215768.868635589 185385.111737782 217034.507419256 211569.033661205 207525.78228524 219871.40651379 60677.0000476061 61838.7415747653 58000.7502604623
NEG_32047 11.943 747.51862 PG 34:1 [M-H]- C40H77O10P PAZGBAOHGQRCBP-ZCXUNETKSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O 0.807 4246397.86717886 1570656.89530012 603673.921703539 2104676.34217011 1628620.86113913 1063617.63725433 909481.316878601 6188121.65317332 9197150.79501484 5110902.51001717 6198416.38589428 2754471.91455986 971762.634738818 4865195.13380954 8849955.071198 8372171.13195594 6734695.44451938 2269871.54979158 10079328.7706004 2912720.8499524 624467.116794294 1954067.55420066 1161705.47235348 1485846.58477226 28787.8224105648 17131.21092305 39272.6803660694
NEG_32114 14.244 749.42224 alpha-Hederin [M-H]- C41H66O12 KEOITPILCOILGM-UHFFFAOYNA-N O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC7OC(C)C(O)C(O)C7O)C(C)(CO)C5CCC4(C)C3(C)CC1 0.702 14862.3010020352 8914.21350400485 13869.6780183356 12615.6470534855 13640.2387128624 13401.4245639876 8381.06570253081 6927.74001799191 6503.07552735589 6611.40809903058 7170.14522291675 5864.30209130108 18115.4894433985 19516.3946868552 20524.3000662638 19332.4724252388 25240.400544814 26879.9881267063 19654.9803204619 19880.0299938569 21267.0921731491 19860.2495961291 21040.9403555552 22450.0763801177 11306.0000255484 12658.1197558575 10412.5472840174
NEG_32129 13.478 749.53729 PG 34:0 [M-H]- C40H79O10P KBPVYRBBONZJHF-UHFFFAOYSA-N 0.887 218891.91626295 115959.261990713 107232.524602522 127977.982642098 110319.478663298 122215.156798933 261165.878869238 123478.859842616 150115.6420205 175737.472359424 137422.859894844 140029.245623631 137204.3327556 154062.785506831 194318.787030313 199483.366710314 185504.872933826 170413.725229377 259164.753283608 188247.631842832 179431.565038493 187898.010776304 169826.287309671 183147.657932084 1984.60181550215 1654.48319470976 1983.38447688324
NEG_32347 5.8 755.19775 Cyanidin 3-(2G-glucosylrutinoside) [M-2H]- C33H41O20 MSUVUDCULKNUJL-UHFFFAOYNA-O OC=1C=C(O)C=2C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC5OC(CO)C(O)C(O)C5O)C(=[O+]C2C1)C=6C=CC(O)=C(O)C6 0.703 100 1.81315921355438 34.8116894003249 44.4958800012703 106.114904970993 82.8275347787878 6660.95731406619 1509.59540824141 4352.87804492729 2217.68906624337 2580.67665694799 4489.83824157207 4714.91100021637 5325.40777242794 4895.38950251525 4521.14435568067 3176.06048595242 5042.25887838734 2029.65941951998 1712.47456261448 1792.53325150693 1818.87935044734 2646.13873933797 2450.66590818366 2785.52592249445 2556.89792084104 2696.9999971156
NEG_32690 11.368 763.41449 Momordin Ic [M-H]- C41H64O13 HWYBGIDROCYPOE-WEAQAMGWSA-N C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O 0.706 1577.32805234052 1723.37163674244 1773.38798524179 1395.77233491577 638.139019669937 1752.25229839194 7163.47379588548 10424.1021188589 5984.60047006883 8242.75946411509 9994.9240931652 8703.63824322544 850.240772433788 969.424918178011 1116.9769998138 655.048569272063 532.862689016942 975.516264468946 635.241315618215 396.925955965038 156.644530766473 208.336872687764 592.991600825708 321.84484895269 1993.30860625634 2189.29855326827 2189.0572058449
NEG_32774 11.422 765.46814 Ginsenoside Rg5 [M-H]- C42H70O12 NJUXRKMKOFXMRX-UHFFFAOYNA-N CC(=CC/C=C(\C)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)C 0.736 6430.51033052478 5822.25364814894 2215.89461496727 3778.42992608741 1930.00981569059 1247.46762748949 4426.49898397413 941.228854627901 2570.44025716293 3751.71822506373 1680.14517541998 3338.13271989811 1337.76151214513 1960.08532892278 13328.2958130667 20750.988949401 9251.89675482909 5353.10838218702 6146.67374968583 10823.8535170621 2856.27578472854 6599.46066402933 3538.39603668627 8543.72109602837 1651.3556210445 4394.76042481911 1678.18481894666
NEG_3284 3.68 241.11887 Pyroglutamylisoleucine [M-H]- C11H18N2O4 MKCVLTRITQNGQI-UHFFFAOYSA-N CCC(C)C(NC(=O)C1CCC(=O)N1)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.722 2151.36270423492 1722.21251907623 1807.16548079505 1972.1748888576 1967.34284771989 1232.69023656782 21056.0039124273 16048.496410081 14909.9176785714 23741.4290589815 23644.761659453 22655.0751683574 201228.953812407 182101.80893863 189395.771364194 177896.400822646 184930.216233516 188043.730135643 3328.48715275571 2779.89868877372 2491.47137821632 2834.26429127439 2447.84520964726 3853.3298714998 48201.2156309849 55684.472200903 55501.2560256591
NEG_32943 8.363 769.27307 Poliumoside [M-H]- C35H46O19 YMWRMAOPKNYHMZ-UHFFFAOYSA-N CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)C)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O 0.721 93.7628485225902 122.354915636519 69.1632252301599 74.4703595905743 66.8588001737167 163.551171038245 12589.6296446126 12890.6547915334 14476.5163142227 14471.1287248212 13945.8268566641 14964.0219193703 238.145645535789 145.222346662061 81.4896063163789 100.666095818458 57.9910941702915 237.478586320754 120.599257554259 71.4671190270272 39.0614545376498 21.464684755677 56.2579461237244 32.0622234483812 3084.24405278143 3381.49830629427 3085.48971676692
NEG_32960 12.401 769.46442 Ginsenoside F3 [M-H]- C41H70O13 HJRVLGWTJSLQIG-UHFFFAOYNA-N OC1COC(OCC2OC(OC(C)(CCC=C(C)C)C3CCC4(C)C3C(O)CC5C6(C)CCC(O)C(C)(C)C6C(O)CC54C)C(O)C(O)C2O)C(O)C1O 0.832 3346.43300689778 3168.73018194212 3265.8494467776 3363.0825021936 2278.83932457109 2320.70182733416 7459.02947029957 16690.8927646364 19555.2125258438 6377.60688699218 6579.61825391413 20623.2141484471 28196.7271725266 25162.4545478557 23122.6131970804 25207.7565349155 27774.78374368 26256.8002355767 10016.3347043157 11089.8313189675 10522.622559099 11401.8295529239 13806.9944093228 10664.788180321 10297.7593024136 10701.0407784977 10298.7384632137
NEG_32968 14.038 769.50555 PG 36:4 [M-H]- C42H75O10P AKWGRDPPGYFWIW-MAZCIEHSSA-N 0.841 1414.86398215238 3344.1460730212 122.188134597414 3618.24437223711 156.958567852597 3855.36451704719 47441.5506101708 71942.588344812 57493.5850974541 58029.6287130952 73193.9273702552 70955.4202568657 1948.81829283627 3111.88878190149 1727.20837380349 2450.67510576116 1098.22801179626 5656.60001055209 3020.34996118207 3586.2073434809 2161.98008295272 1910.42281451361 2919.72594668583 3730.29514560837 19997.8384036046 18340.2691319654 18355.7680220452
NEG_3298 11.792 241.21616 Pentadecanoic acid [M-H]- C15H30O2 WQEPLUUGTLDZJY-UHFFFAOYSA-N CCCCCCCCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C16537 0.861 64639.0223603312 64457.5280167381 73835.6685737907 67363.1424906782 63715.8481154303 66350.5261340196 34148.2577380244 28599.2955991364 27336.711597011 30045.894111162 30609.1544576602 27406.1460898491 27313.6429687805 27424.2948580902 25632.3862109811 26121.8441099405 34736.9849134888 27793.5633349415 38017.3463635371 40329.4839092845 36066.7862570373 38579.589630981 44189.0954868504 37347.6209356485 51072.6150129198 51107.2148410858 51344.8821071312
NEG_33006 14.07 770.56866 PE 38:2 [M-H]- C43H82NO8P WYDGEVICLIVPEG-OHNCOSGTSA-N CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN 0.757 103149.978246816 112652.754555711 78731.4136954288 122058.39464473 123667.453173272 119518.32229334 87378.6058723684 68237.5744983294 67704.604191389 63630.7214914151 71962.6830877335 76431.0477514281 101102.069602167 108944.434249069 113915.057731912 112058.095442255 108031.680396263 114651.461107521 174529.746140338 129277.441205564 138470.786934466 152317.787471985 118038.851234685 171015.064424043 5982.57517304984 6000.0161220855 5328.87794013125
NEG_33066 14.187 771.51929 PG 36:3 [M-H]- C42H77O10P FSVTVWTVWNNIQX-RQOIEFAZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 0.77 36497.700544817 36151.1231574251 36339.1328876428 38181.6090824963 40717.1557231499 37978.6926984519 53116.3989133636 36966.7464581021 38293.9150838206 36864.3747665539 37584.4297017833 41951.2953612408 26221.5912026575 25025.3580645744 27248.4509136731 25805.3257364215 26525.8851230419 29584.8574352722 31773.2081427055 38588.393192359 36476.5954937211 38290.4857496484 40109.5126092071 39045.2246526725 37344.6816325913 37484.7908577198 37484.1909331267
NEG_33374 12.683 779.45197 Saikosaponin a [M-H]- C42H68O13 KYWSCMDFVARMPN-UHFFFAOYNA-N OCC1OC(OC2C(O)C(OC(C)C2O)OC3CCC4(C)C5C=CC67OCC8(CCC(C)(C)CC68)C(O)CC7(C)C5(C)CCC4C3(C)CO)C(O)C(O)C1O 0.705 7075.88080351007 8180.30793520538 4604.64422380967 8149.92971577922 7118.00280140799 6739.85735100634 21644.5340216044 20088.0843299433 21655.5828053597 23338.9617750945 21837.5828148403 22619.689620419 10151.7830711722 13071.1403639266 15518.8846912179 14203.1844773983 14976.0333322385 12763.077108706 7433.15716630619 8264.92869483072 6830.16263222948 8037.80190588674 6658.36537768605 7999.94926793981 15353.5555218361 14300.1911849972 15185.6331484841
NEG_3352 0.696 243.06023 Uridine [M-H]- C9H12N2O6 DRTQHJPVMGBUCF-XVFCMESISA-N OCC1OC(C(O)C1O)N2C=CC(=NC2=O)O Nucleosides, nucleotides, and analogues Pyrimidine nucleosides C00299 0.823 104144.785731282 109833.233254561 124172.747710382 107233.849670965 113321.393751232 101639.386713607 237576.964790693 234241.895606215 235906.992491245 244730.088104939 230804.001651312 234191.736336691 488405.09175445 520405.020272574 512782.011261913 484188.243241663 574912.583585989 466449.580259225 400159.684284338 375429.292428651 388420.32769331 354081.191306707 445575.945273071 396240.452028091 304332.111056968 304360.387209366 302532.064805754
NEG_33563 13.154 783.47382 Ginsenoside Rg2 [M-H]- C42H72O13 AGBCLJAHARWNLA-UHFFFAOYNA-N OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(O)(C)CCC=C(C)C)C5(C)CCC(O)C(C)(C)C25)C(OC6OC(C)C(O)C(O)C6O)C(O)C1O 0.798 13880.874356152 16050.4798162669 13943.8197558516 17830.5893229711 16406.5680317359 17334.8233270743 12603.4326007351 5145.14872440423 5204.90448637179 4756.09930565001 4153.1392677368 4768.21130012289 11173.8924196188 10711.3203492625 11930.4384153256 11250.8699587105 11946.5198938649 12509.8596973343 15405.8255342922 15854.2102258116 18812.0674267428 16917.914266922 21202.9300305555 19739.3416109798 3093.90779461274 4048.44049186291 2906.78282348732
NEG_3360 7.292 243.06819 Piceatannol [M-H]- C14H12O4 CDRPUGZCRXZLFL-OWOJBTEDSA-N OC1=CC(=CC(=C1)O)C=CC2=CC=C(O)C(=C2)O Phenylpropanoids and polyketides Stilbenes C05901 0.799 8820.66954538196 9479.40130844004 13155.1582930111 9480.42407493327 9829.51211453346 10122.0859220451 17186.6188923551 16383.1767930047 16718.3695383698 15551.9694762061 16773.9376686588 16354.454621316 13710.867620947 14294.5288369857 13015.6433960456 13721.3811493495 19371.6191586613 13604.9345725441 9844.03700802112 10012.5345953201 9623.81805516635 9624.0684268339 12899.9073380258 10644.6560620667 13561.8166505828 13658.8792026727 13657.0402243799
NEG_33698 3.793 787.10046 1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose [M-H]- C34H28O22 RATQVALKDAUZBW-XPMKZLBQSA-N OC1C(COC(=O)C2=CC(=C(O)C(=C2)O)O)OC(OC(=O)C3=CC(=C(O)C(=C3)O)O)C(OC(=O)C4=CC(=C(O)C(=C4)O)O)C1OC(=O)C5=CC(=C(O)C(=C5)O)O Phenylpropanoids and polyketides Tannins 0.898 406333.269278893 334395.016554373 366578.548911067 149177.949396334 131701.466802925 162252.158232928 868665.329302693 805905.429462819 794397.019614813 714539.1831799 712713.947817457 632205.525562568 527315.549389443 611049.540233047 597427.645427169 282698.747257184 509161.102174653 3351887.31621571 1742348.28129653 1660874.4918034 2034513.05003021 1846327.07857406 2210282.58527543 1838820.46106059 902518.553559859 721440.43127673 906524.224732711
NEG_3379 4.375 243.17154 H-DL-xiIle-DL-xiIle-OH [M-H]- C12H24N2O3 BCVIOZZGJNOEQS-UHFFFAOYSA-N CCC(C)C(N)C(=O)NC(C(C)CC)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.735 16608.4144486099 17679.1513651589 17655.673945164 18428.8297853168 18940.4305185326 18845.4814866648 89838.2172535175 87210.5332548044 86706.1191773967 86272.0103795728 92338.0358986528 90850.1128997605 432757.751305134 426942.812507652 435595.271516801 445758.574170549 443471.518168679 451505.264818739 25305.1193195515 25148.7302656446 24193.6898278626 23483.5740898185 24700.7966105538 26686.4179891188 125785.359745482 123700.206440741 125788.758260391
NEG_3385 10.333 243.19534 3-Hydroxytetradecanoic acid [M-H]- C14H28O3 ATRNZOYKSNPPBF-UHFFFAOYSA-N CCCCCCCCCCCC(O)CC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.714 11189.8108862762 11610.1045692759 13015.8275897225 12466.3966087571 11494.3618615955 11810.5932447337 23436.9553629535 24981.3099799912 25379.9219894608 26510.9819373255 26746.4034828163 27632.3207206005 15012.8596502114 15285.9249653252 15368.1816254639 16257.1637825424 18134.3825211187 15991.6734594837 16323.6797611816 16800.3131190077 17269.1379211221 16421.5444496601 18193.8637515629 16482.054739232 15120.1052390444 15523.8006846981 15241.0000048381
NEG_34066 13.564 795.51599 PG 38:5 [M-H]- C44H77O10P ODHQFFNXKQCMPG-HAGCXRLMSA-N CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC(CO)O 0.767 20134.792049034 9214.76269038642 5729.55067489954 4899.33894313236 4104.48345829258 4956.229638487 36289.1686757995 43059.3792121416 44279.087855673 42066.9200941954 42782.0234947003 47054.7537806202 34646.8807972001 41674.8349676548 47850.0874164703 51083.6490177618 52484.8905428753 49301.7196748982 30984.0428266349 28527.9982782789 24269.8296082022 29556.9089552402 27141.5007305242 23505.6734418915 33184.0713128323 33250.4612439844 36001.2764797116
NEG_34225 12.731 799.48749 Ginsenoside Rf [M-H]- C42H72O14 UZIOUZHBUYLDHW-UHFFFAOYNA-N OCC1OC(OC2C(O)C(O)C(OC2OC3CC4(C)C(CC(O)C5C(CCC54C)C(O)(C)CCC=C(C)C)C6(C)CCC(O)C(C)(C)C36)CO)C(O)C(O)C1O 0.779 257141.268732358 280093.909119022 263003.627842276 276949.642511563 279104.238539334 282321.635586477 35453.7578558485 178858.046032074 13283.9331605411 12424.653728099 14834.1289666771 12362.949198261 313012.275454589 635281.301790894 24434.1997283869 18119.5110225746 618713.854961614 681672.973986616 55196.5445593285 17868.5428052769 728139.613936301 17128.3380555986 702792.404230079 682365.986936961 6688.02963204489 3998.42870605431 6681.14776481672
NEG_3437 4.298 245.09474 N-Acetyl-DL-tryptophan [M-H]- C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N CC(O)=NC(CC1=C[NH]C2=C1C=CC=C2)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.963 409.053171858702 674.842956150939 867.710712309463 686.177225247001 437.314989605022 627.849262280743 4537.48036812594 4278.71838874346 3501.27325433833 2128.48966274022 2677.578738644 3188.03886910638 1055341.42546562 1043983.73598919 1051812.40389978 1056982.66814457 1084690.81644441 1101463.31990413 3241.98678346645 3242.19682778241 2971.88869515859 3312.98091531234 5266.36700606581 2963.6762730783 227023.004801147 227031.064495545 225307.796677836
NEG_34527 13.863 807.50531 PI 32:1 [M-H]- C41H77O13P QAWXBJDYTIBLRK-PEZBUJJGSA-N CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCC 0.807 368702.030373307 354632.889233904 341426.657994312 385933.350942663 373694.979395004 364633.266854145 117167.997249699 129753.384588101 126044.379781034 130266.306617677 130548.149288055 127567.731047103 155025.380090463 131934.344254822 143392.325800801 145580.411210872 143085.459705245 116633.086782951 109515.120024092 100926.558598698 105105.092906277 103754.060988445 111337.227896539 99911.7478087293 191543.88108688 191552.355288884 190860.028910527
NEG_34610 14.438 809.52344 PI 32:0 [M-H]- C41H79O13P IBUKXRINTKQBRQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC 0.804 1146813.24885352 1467435.83197576 1160313.19003232 1235944.73066638 1082590.73811338 1001519.93869541 116333.004068829 105293.311876007 107977.227238935 114973.075704746 116495.845591723 109261.562452 233679.544787343 216647.637700218 221019.590183847 236539.505453382 259743.677677525 218917.615822976 409699.661988659 494197.448198685 430631.350815436 481145.425514013 427254.891820515 419770.6961012 556444.200996198 527595.641647325 556532.870565751
NEG_3493 3.333 247.02647 7-Deshydroxypyrogallin-4-carboxylic acid [M-H]- C12H8O6 XCSLJQFPTAZKDV-UHFFFAOYSA-N OC(=O)C1=CC(=O)C(=C2C(=C(O)C=CC2=C1)O)O Hydrocarbon derivatives Tropones Tropolones 0.7 39603.4151556527 46116.5007276837 43799.7721184946 42977.6609612671 46542.9899278346 45305.6483834378 1187167.47123662 1190433.1460005 1195269.06029373 1255490.34404818 1160944.46881506 1238061.27511207 132185.368991747 110687.864231256 100762.43187089 114259.550588206 105674.257404284 105838.229559741 168007.549138452 97764.0890084783 97997.3603297171 108579.941651493 191295.320890635 113630.878344752 359716.374154721 378523.307365296 359609.917342103
NEG_35044 5.555 823.21265 n-Propionyl coenzyme A [M]- C24H40N7O17P3S QAQREVBBADEHPA-UXYNFSPESA-N CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)[N]2C=NC3=C2N=CN=C3N Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters C00100 0.701 4633.32863171918 4565.45633599481 4379.54049252357 4654.72026835577 4556.09343545722 4383.36324071325 919.23220267811 1876.60950488884 783.161245054102 1526.93683691962 1577.063977873 1357.704845074 4182.95042564947 3859.98704437982 3738.99067684667 3723.9247203124 3254.94615587007 3845.05970098063 2646.13331514132 2997.32750510877 2980.93323136655 2636.84180984195 2427.50335651949 3057.47317713644 3051.94762385039 3361.42944542811 3212.00000366154
NEG_35120 12.609 825.47363 Saikosaponin b2 [M+FA-H]- C42H68O13 WRYJYFCCMSVEPQ-UHFFFAOYNA-N OCC1OC(OC2C(O)C(OC(C)C2O)OC3CCC4(C)C5C=CC6=C7CC(C)(C)CCC7(CO)C(O)CC6(C)C5(C)CCC4C3(C)CO)C(O)C(O)C1O 0.711 5690.99571617845 7060.05590436776 8899.36689141224 6237.70130619683 7268.88092915038 4976.66128455694 55474.2606334074 58977.4583047314 40427.6995459837 62752.9431285868 56534.8832474329 55797.6176959519 12589.5212806947 15907.4520581012 15735.4473392341 17645.346503354 22686.0157746579 12746.4740243712 7162.56599405595 6933.14918291415 7519.35563913223 8452.39966196178 11365.2723734273 11947.5505821077 17624.9541051981 20763.5517001401 17606.379395335
NEG_35266 13.615 829.47607 Ginsenoside F2 [M+FA-H]- C42H72O13 SWIROVJVGRGSPO-UHFFFAOYNA-N OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC(O)C5C(CCC54C)C(OC6OC(CO)C(O)C(O)C6O)(C)CCC=C(C)C)C2(C)C)C(O)C(O)C1O 0.747 1754.50389703991 2713.33269037905 2639.506271884 2570.50110120479 3190.75583836268 3672.22262764027 95379.778313828 70594.8809841977 73123.4035376016 96964.4898427689 81010.5333877406 103785.198150736 28489.7658861848 22431.2813562138 26303.6552738719 22968.370924275 23891.1281629339 32345.8764747823 8857.04194684182 10053.1161527414 8419.68448102637 9665.31546484246 9264.82244539932 8596.09740868749 41558.8631591038 42190.2297289361 41559.8452095591
NEG_35396 14.026 833.52338 PI 34:2 [M-H]- C43H79O13P BSNJSZUDOMPYIR-BCTRXSSUSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O 0.941 16621390.0299285 17303609.7291396 16118727.5801413 16754028.2044793 17690735.5111458 16276933.1906432 9921477.68850983 8689410.10117771 9525975.78729008 10017741.544947 10182965.253115 10078637.0610532 11651111.2365229 11405415.5875245 11696243.0657826 11602403.8060581 12024817.784429 11717607.7498719 21703924.7633501 21583450.0185047 21469122.2525978 21624990.8966589 22165467.173633 23602952.4677067 15517430.0659839 15558526.6827454 15517413.7239838
NEG_35443 12.939 835.52069 PI 34:1 [M-H]- C43H81O13P PDLAMJKMOKWLAJ-ZCXUNETKSA-N 0.711 8964.44146619942 8370.75224445563 11760.2643883413 7555.55562225577 10379.2935753141 11882.0547496715 93979.9528011604 98353.2744080671 99305.0826159269 99117.3162842941 103546.939317417 104443.37367965 23475.6053792534 16976.8125911394 22143.814200653 19997.7912465965 21593.2956790624 21006.6526091902 25310.2488378481 30031.9378262168 32124.2736432575 34096.0154114325 33435.4058984067 34648.0150279124 38039.7453337617 38041.230691537 37578.0319846355
NEG_35716 11.927 845.47382 Ginsenoside-Rg1 [M+FA-H]- C42H72O14 YURJSTAIMNSZAE-UHFFFAOYNA-N OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(OC5OC(CO)C(O)C(O)C5O)(C)CCC=C(C)C)C6(C)CCC(O)C(C)(C)C26)C(O)C(O)C1O 0.725 2012.8768318542 1740.81335899262 1580.67175461948 1578.23529499543 1037.39238739019 1464.96256599136 51169.4486498297 60231.5966478066 54099.2117269062 61451.3954048891 58581.1121356739 62532.3920541082 5220.52152587195 2141.16502096326 5335.72091835831 8165.69332096205 9005.78201581009 10390.6552436127 1367.9080166931 2447.95992784052 675.865851127407 774.98328123852 1298.91407990033 1034.48215383565 12730.3712744412 8747.0740826645 12746.6395329746
NEG_35767 14.03 847.50629 PI 35:2 [M-H]- C44H81O13P AJAKJCJJRMUWFW-OHNCOSGTSA-N 0.765 32394.3117589346 31815.1131927913 31089.5047441699 36919.5561140132 39988.9501273064 38431.1133020795 19960.101646977 21119.2090947829 14488.1869134919 21236.3811377245 17633.1315198923 17390.2117084419 27282.0617122058 25888.8764019455 25273.3419889968 11329.4089340215 29458.4948259586 24357.8418055748 39158.7484591068 44593.8579427846 37468.1999280097 15847.1136478917 31324.1531167878 32592.609749015 32526.2776820613 32528.8630340828 32722.6493379449
NEG_35825 13.785 850.49976 alpha-Chaconine [M-H]- C45H73NO14 TYNQWWGVEGFKRU-UHFFFAOYNA-N OCC1OC(OC2CC3=CCC4C(CCC5(C)C4CC6N7CC(C)CCC7C(C)C65)C3(C)CC2)C(OC8OC(C)C(O)C(O)C8O)C(O)C1OC9OC(C)C(O)C(O)C9O 0.71 17214.2822862218 15057.7346164461 15203.9416469663 13927.4880549104 14640.0475132572 17201.2094299026 2351.26378647538 2239.56406516328 2324.82989864726 2322.06118318164 2625.23981346342 2851.81214965628 2260.92697882296 3030.23227277332 2494.52700707937 2234.77489085433 2130.970422759 2616.39670839642 4643.76298709408 4989.77626504523 4617.33384551233 5087.23455078516 4999.38535120231 2947.6041482048 7107.49200253943 7962.14343680063 7112.30251724724
NEG_35953 12.619 855.4989 PI 36:5 [M-H]- C45H77O13P FQGSWQFJOVVRRB-LPHKCNJWSA-N 0.823 3964.43479317826 4160.79078704875 2982.04180663811 4892.38047536248 5340.84075704173 4337.91851786744 99282.8696240513 88070.6993092092 74820.6602139848 87740.3580493704 90738.4639168213 77555.4109638548 10634.902890697 8847.16097379461 10549.8327428543 10989.5266127391 9390.54550659855 10245.1587924651 5723.52242462621 7213.57915517632 7171.85178437203 6966.57225233424 7254.95668658565 8394.98064467223 21289.1923102694 21421.9245115306 20830.1790716872
NEG_36044 14.1 859.53558 PI 36:3 [M-H]- C45H81O13P MXJMOLQIXMJUEL-RQOIEFAZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 0.81 189573.816703587 197712.268409313 186015.64798279 214827.544888136 206218.853940673 212328.400857734 104539.524230671 87479.5726345224 94603.5574899073 96998.1264469877 86801.7540535651 92594.1347331063 83328.4225003921 87177.0549221539 89521.871989472 86275.2272859756 81425.3345533805 84916.2801204481 185019.829396786 213707.344479742 189835.325492049 193150.05812598 197132.499016261 198140.706115601 147539.088418497 153528.038592907 147524.016766121
NEG_36072 6.787 861.1897 Sennoside B [M-H]- C42H38O20 IPQVTOJGNYVQEO-UHFFFAOYNA-N OCC1OC(OC2=CC=CC3=C2C(=O)C4=C(C=C(C=C4O)C(O)=O)C3C5C6=C(C(=O)C7=C5C=C(C=C7O)C(O)=O)C(=CC=C6)OC8OC(CO)C(O)C(O)C8O)C(O)C(O)C1O Benzenoids Anthracenes Anthracenecarboxylic acids and derivatives 0.756 101.338532579143 98.069107599419 17.9041305231478 35.6851560218573 46.962715807539 101.053039184652 684.914785292427 379.649479067072 659.605198965892 544.957482315959 649.025779980531 404.75795256789 604.123328389987 285.308495915455 470.015400223869 746.733593231382 499.606575853741 898.662439229407 3614.17520708865 3467.79052836978 3659.49459799067 4140.12933200406 3868.93108663504 4182.46931685217 1448.06017005902 1305.08776165944 1304.71339310495
NEG_3608 9.439 249.14966 2-[(1S,2S,4aR,8aS)-1-Hydroxy-4a-methyl-8-methylenedecahydro-2-naphthalenyl]acrylic acid [M-H]- C15H22O3 QTSQCCVLTMKKDP-SFDCQRBFSA-N CC12CCCC(=C)C1C(O)C(CC2)C(=C)C(O)=O Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.708 22308.4404767017 18401.6131944839 27741.8854596666 19387.2082254317 20039.8322182253 19009.6547191262 27342.7908827958 27064.4727168086 28258.2638068919 27942.7404002008 26613.1605484749 27119.5786904491 23203.1929224766 22018.1620935269 21187.8459639616 22658.5673768193 28835.6349171729 20603.5320387616 21132.2402189175 21289.9709819147 20421.1036109926 21172.9661240294 24452.3970402017 20797.0033615074 26203.4648165122 26920.2076441759 26203.1176951946
NEG_36092 12.321 861.54828 PI 36:2 [M-H]- C45H83O13P KZVRAFHIKMDULK-MLWYYCKJSA-N CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 0.907 328615.883680982 265183.119954425 250455.231831137 264927.728427115 242384.394004928 193838.891783014 233305.254861214 48528.2871947528 74620.8524399501 72333.7244122737 75945.8782000949 76477.8113228995 227491.735723824 233903.669015231 370186.386080784 330148.52161594 343355.633849259 345488.879866296 200657.522193023 180524.801565719 168610.066325647 162591.430484957 98738.1858054606 175223.473483823 934.130394214174 1034.57100737101 1061.17667261497
NEG_36161 2.994 865.20392 Procyanidin C1 [M-H]- C45H38O18 MOJZMWJRUKIQGL-UHFFFAOYNA-N OC1CC2=C(OC1C3=CC(=C(O)C=C3)O)C(=C(O)C=C2O)C4C(O)C(OC5=C(C6C(O)C(OC7=CC(=CC(=C67)O)O)C8=CC(=C(O)C=C8)O)C(=CC(=C45)O)O)C9=CC(=C(O)C=C9)O Phenylpropanoids and polyketides Flavonoids Biflavonoids and polyflavonoids 0.819 10163.753733555 9151.18052082936 10772.6232429788 10490.8881340557 9663.25185258751 10175.2783951398 18.8476278611235 71.5332827075318 214.976414994777 100.710756932583 104.902728030222 52.0525955062167 642.554509643538 496.503753789245 393.976065863368 432.54602186829 575.797369695472 448.776134624312 26336.441364814 29204.9911853171 28954.0895013905 27298.3495138844 29171.2103809447 28212.8854831744 7542.189203717 7714.85141170593 7704.25451850379
NEG_3618 3.209 250.07069 N-Phenylacetylaspartic acid [M-H]- C12H13NO5 SVFKZPQPMMZHLZ-UHFFFAOYSA-N OC(=O)CC(NC(=O)CC1=CC=CC=C1)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.767 11759.0196735358 12378.9087108807 14832.2444731794 14341.7888186106 130713.217561853 11275.000271171 65594.8440784133 61286.7478849445 63071.8268430826 61001.1289056314 61622.4944420771 66027.1697037388 20983.3049882728 22129.5041244307 18893.1034596585 151718.691484403 21696.6426568947 19360.4040891552 151808.827253596 151936.083449469 151156.871510013 157956.351541181 25598.7587672772 169909.318614538 78335.3355277548 75591.9814090069 75654.6007124135
NEG_36821 14.36 893.48358 3-Hydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid [M-H]- C47H74O16 LXAMCLNOVGHDMD-UHFFFAOYSA-N CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4C=CC6=C7CC(C)(C)CC(O)C7(C)CCC56C)C3(C)C)C2OC8OCC(O)C(O)C8O)C(O)=O)C(O)C(O)C1O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.723 442.981227723998 686.252205556247 178.157465148628 154.928338039015 353.582589960436 553.428572879646 9032.20170147798 8935.69151376859 11210.3110093081 11836.5664297269 8181.07354186408 12683.6817413815 1560.53388737265 2011.90884027842 2278.21396521171 2179.90781739473 2095.24088398238 2436.91249402346 1790.20005549127 900.678445873629 1379.82085555754 959.405876021613 641.991313142938 1392.31475349666 3700.53186655054 3982.40592724755 3696.38030631809
NEG_3706 6.08 253.05101 Rubiadin [M-H]- C15H10O4 IRZTUXPRIUZXMP-UHFFFAOYSA-N CC1=C(O)C=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C1O Benzenoids Anthracenes Anthraquinones 0.751 20452.3210808029 21787.2509669327 29702.0509924288 23243.0338428536 31709.0693686169 33041.56245676 7131.87221859742 4662.83188119942 6724.28548909449 6391.17420507695 3712.78289993281 5046.48392958526 1022.68058763239 2722.93629664948 1876.03206055399 1611.68958246904 2583.27727210688 618.808768022829 6501.85195406899 6962.77014591505 7056.12974230779 7621.10676404383 6982.63818372862 6857.47495599782 3444.10114707277 2863.19958901602 3441.43944680115
NEG_37230 12.318 911.50293 Soyasapogenol B base + O-HexA-Pen-dHex [M-H]- C47H76O17 IBZLICPLPYSFNZ-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)COC2OC3C(O)C(O)C(OC3OC4CCC5(C)C(CCC6(C)C5CC=C7C8CC(C)(C)CC(O)C8(C)CCC67C)C4(C)CO)C(O)=O)C(O)C(O)C1O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.787 596.52654623457 744.865422411285 1132.85029720451 727.829095640026 903.589165170243 742.124449370681 28786.794049171 29412.9423823724 34298.5295811588 31550.4200101292 38895.3102416257 27507.8746182317 260.831960122425 554.93021654436 495.250241996057 824.977231498783 1741.3031482419 619.647473280671 357.188377440216 54.7439022636926 263.850426158459 125.769510970917 419.593941919154 194.941689073183 4508.69009039676 3772.48499970105 4502.41520540775
NEG_37312 13.018 915.49933 2-[[6-[[17-[5,6-Dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol [M-H]- C46H76O18 HBCGNAJUSBIBGA-UHFFFAOYSA-N CC(C(CC(C)=C(C)C)OC1OC(CO)C(O)C(O)C1O)C2CCC3C4CC=C5CC(CC(O)C5(C)C4CCC23C)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides 0.702 2127.72498810263 1841.94317481727 900.794292309633 308.442569261796 825.462024116243 366.960824803083 19402.3226366206 20387.6623225107 18958.0218537052 18106.08054465 15690.3299264529 17301.078652511 1238.88781815737 3097.67327344564 3719.73467937518 3694.13156843957 5425.82831056501 1379.44351461779 1717.3500230121 2823.86351714585 1200.70410394333 3667.8103469369 4108.33159013538 2921.08357618345 8565.26264600297 8366.91092237347 9103.89615874255
NEG_37344 13.724 916.48724 Solasodine base + 2H, 1O, O-Hex-Hex-Hex [M-H]- C45H75NO18 BEHAFIHZKYCTOR-UHFFFAOYSA-N CC1CNC2(OC3CC4C5CCC6CC(CCC6(C)C5CCC4(C)C3C2C)OC7OC(CO)C(OC8OC(CO)C(O)C(O)C8OC9OC(CO)C(O)C(O)C9O)C(O)C7O)C(O)C1 Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides 0.733 44088.8644698431 44429.314873327 34955.5859607074 40484.7825964535 37171.2182677426 40046.704321172 24039.679149817 24572.2743767434 25002.7973377856 25055.1363303699 24366.9137451024 22643.616520346 29377.1925791862 38490.8717268304 36646.496645915 32137.798475872 29942.3862584643 37820.6661592413 32181.2193030539 34930.4738279587 35256.6760150463 34718.2378381599 33099.4853266041 37689.4518176361 46448.1021659474 49881.5708072675 46461.6133712087
NEG_37568 11.408 925.49579 Saikosaponin C [M-H]- C48H78O17 PYJMYPPFWASOJX-UHFFFAOYNA-N OCC1OC(OCC2OC(OC3CCC4(C)C5C=CC6=C7CC(C)(C)CCC7(CO)C(O)CC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C2OC8OC(C)C(O)C(O)C8O)C(O)C(O)C1O 0.732 383.55857450621 637.581091422859 301.566037513373 1406.04787879909 401.833363817932 870.226841506074 19609.0733294121 19625.6599755907 20025.1520075741 21624.7164279548 24200.9579192798 22855.8478772802 1326.90186641567 1248.50809796513 1390.23846620878 1117.74044383546 1204.56283273375 1096.81373260759 2576.30226617224 2213.58780130888 943.699314211994 1638.33895364747 815.369894076191 1411.25501529278 4298.32122290882 4298.15298082949 4011.63502050774
NEG_3761 11.875 253.21643 Palmitoleic acid [M-H]- C16H30O2 SECPZKHBENQXJG-FPLPWBNLSA-N CCCCCCC=CCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.796 66299.7864102962 70949.8241096146 81306.641391952 74463.9588957257 76171.601806032 69567.6081912407 3772672.06969312 3829903.72134589 3792750.95791467 3756468.50782851 3795230.59215745 3824254.30885248 142398.97813064 132965.757761991 122800.109124275 141129.843005081 128815.173255227 137527.403116622 66318.0454324199 71158.5859350742 71234.5012042209 68742.5878672158 81649.4972054294 71210.1024818353 1251608.35433312 1240042.09984522 1251605.92040071
NEG_3763 11.703 253.21713 9-Hexadecenoic acid [M-H]- C16H30O2 SECPZKHBENQXJG-BQYQJAHWSA-N CCCCCC\\C=C\\CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.858 493935.148136693 519928.954806532 554267.921423672 550465.685987868 571558.888463921 576212.347045367 1445938.03791034 1429405.60287969 1493967.98554418 1542703.58241598 1462567.22247041 1530936.26943914 692632.509202665 673477.488432696 699108.017185183 689466.714311039 703959.818757378 710646.293365164 657506.577206808 656080.751690001 681035.836381604 685856.710383224 708695.387554585 716026.017143903 937575.841797599 931092.809355755 933413.999915203
NEG_37915 4.292 939.11371 Pentagalloylglucose [M-H]- C41H32O26 QJYNZEYHSMRWBK-NIKIMHBISA-N OC1=C(O)C(=CC(=C1)C(=O)OCC2OC(OC(=O)C3=CC(=C(O)C(=C3)O)O)C(OC(=O)C4=CC(=C(O)C(=C4)O)O)C(OC(=O)C5=CC(=C(O)C(=C5)O)O)C2OC(=O)C6=CC(=C(O)C(=C6)O)O)O Phenylpropanoids and polyketides Tannins 0.711 35541.8917591425 37910.157888595 41460.6018999133 110185.848427863 103558.680302341 80789.559090459 41144.66749713 37810.3783905521 40565.6640222574 56820.3383292399 39975.8133171751 50513.4685030438 357295.61427925 206753.932845735 183336.564775711 191511.741470914 305916.769700975 178892.900729387 1096946.19371141 1062934.1387686 1061889.77309532 1084077.16910941 761627.359826063 1154933.07777943 228737.441437985 303655.229534077 230467.555987219
NEG_3797 6.767 255.02843 Purpurin [M-H]- C14H8O5 BBNQQADTFFCFGB-UHFFFAOYSA-N OC1=CC(=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O)O Benzenoids Anthracenes Anthraquinones 0.754 1476.4079607462 732.893631631171 658.385647311854 892.963076025758 587.336889882758 628.181337685161 1731.71944056386 1461.62628660905 865.647544201963 957.249827668904 1455.25760197163 992.843066343086 8678.00916919955 11739.0917221919 12243.6470440823 11763.9722878511 8016.06937359513 7860.30181215297 4722.92217856033 5163.50302822569 5083.38081673564 5190.89532432824 5534.04769194862 5925.07438840603 4750.70118965021 4282.50940572432 4270.78621366954
NEG_37984 13.717 941.50018 Soyasaponin Bb [M-H]- C48H78O18 PTDAHAWQAGSZDD-UHFFFAOYNA-N O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O 0.702 6060.03764695122 5537.20455905968 5139.44658068621 5185.1712566858 4341.79442531319 4104.37684990363 4405.58725864303 4619.65281560076 4672.11601732097 3492.93544693933 3568.04823789719 4386.43904224183 5763.39655672993 8650.11984701649 7857.23838712422 7318.95263201797 7376.15791336745 7475.0557042705 3937.02302233982 4247.35025704011 4665.01952631775 4543.47302264415 4268.03552273163 3822.7089719487 7620.03708307301 7619.67892324393 8295.7469645707
NEG_38025 6.052 943.271 [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate [M-H]- C41H52O25 QTJRRBYZPWQMKO-FBTMAVONSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5OC(CO)C(O)C(O)C5O)C6=CC=C(O)C=C6)C(OC7OC(C)C(OC(C)=O)C(O)C7O)C(O)C2O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.76 7734.72647455146 9689.38527083887 9528.58431233147 8809.47487994685 9645.20033110879 10042.4222660131 12.8905451837951 165.169907329543 472.083432995913 360.9284889803 13.4701450939511 100 150.784921171691 191.416451834427 168.774278529123 90.5226027365923 43.9019229510653 242.712530345368 160.000979287521 93.490384999541 124.252087520425 67.5626635596296 60.8581044181884 108.14251831099 2088.38876818096 1815.86988435744 2093.3603473135
NEG_3805 7.655 255.06709 Pinocembrin [M-H]- C15H12O4 URFCJEUYXNAHFI-ZDUSSCGKSA-N OC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=CC=C3)O Phenylpropanoids and polyketides Flavonoids Flavans C09827 0.829 10145.7610138163 10454.5732996063 11022.3640811108 9881.41852804831 9990.52421638517 11159.4702451142 5745.36114890513 4756.78506845605 3573.95477218192 3190.78511826715 4513.96027152595 4958.46449801837 12949.3291122999 11242.7688889452 11319.937191772 11009.6446216745 11814.5044673962 11310.1314590439 14274.4745592861 14417.1406519329 14582.3570579792 14876.1886396094 15007.2295564199 17313.446635273 10184.0047731389 10184.0041823677 10167.4804240758
NEG_38081 14.098 945.53577 Ginsenoside Re [M-H]- C48H82O18 PWAOOJDMFUQOKB-UHFFFAOYNA-N OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(OC5OC(CO)C(O)C(O)C5O)(C)CCC=C(C)C)C6(C)CCC(O)C(C)(C)C26)C(OC7OC(C)C(O)C(O)C7O)C(O)C1O 0.712 2717.16123085528 2842.81895683363 2060.29168513496 2354.00508152191 2416.95338575918 3520.89441351187 30768.3642555842 31216.588965267 29218.3545451974 30343.4543544202 29260.40774427 32260.0610264134 13240.3384914337 11034.4661726549 11142.6836814009 14775.1599985577 15636.36342706 12743.4715030198 6809.7713042402 7982.695807077 7245.0239545824 7366.23058901037 6733.84754925699 7802.83450094971 10445.9005102221 10451.067502741 11062.3857396191
NEG_38231 3.648 951.08276 Geraniin [M-H]- C41H28O27 JQQBXPCJFAKSPG-UHFFFAOYSA-N OC1=CC(=CC(=C1O)O)C(=O)OC2OC3COC(=O)C4=CC(=C(O)C(=C4C5=C(O)C(=C(O)C=C5C(=O)OC6C3OC(=O)C7=CC(=O)C8(O)OC9=C(C7C8(O)O)C(=CC(=C9O)O)C(=O)OC26)O)O)O Phenylpropanoids and polyketides Tannins Hydrolyzable tannins 0.707 509252.641550317 392809.811899856 563750.384033206 471048.178477417 673605.909682427 704775.234565215 1614054.0189029 1472548.05285195 1518342.82232044 1639991.52645199 1664222.27463891 1730039.14609904 2506582.38167971 2312236.84954025 2279838.3752427 2168365.20775328 2145148.43747781 2278117.33080921 3395966.7433812 4602822.33402781 4660573.54824999 4699478.41023483 4771506.19132249 4721948.50012667 1930052.99742327 2107670.19693094 2058744.00216371
NEG_3827 8.837 255.19551 (6E)-2,6,10-Trimethyl-6,11-dodecadiene-2,3,10-triol [M-H]- C15H28O3 BGUYVWYUIXKRDO-XYOKQWHBSA-N CC(CCC(O)C(C)(C)O)=CCCC(C)(O)C=C Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.736 1356.31322387544 1925.83212125831 1200.3211351457 2152.86001983816 1601.18731226258 1384.72240357947 163463.578618819 168138.463424156 169465.76750285 174703.982546541 176721.71338809 178741.447824543 8964.5570765411 8326.64577976531 9438.8191373825 8673.54424179139 9445.53978853309 9613.56777271483 7197.80517878381 7709.27212595957 7244.5065542061 7801.35797554442 9000.91043371737 8250.89866244622 41529.0495945509 41531.3851629611 40878.4583337129
NEG_3833 14.047 255.23102 Palmitic acid [M-H]- C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C00249 0.858 55116.945843672 60349.2401441145 76682.977156395 48677.1175278709 69865.7618239714 68994.4583802954 57826.973398001 587846.458434496 70244.1299308459 74342.8269521922 71769.3952705359 52916.3091360332 67516.7768099731 52508.8094783241 62011.6944177038 61213.8581969837 71467.5659908227 58562.4675230812 139093.68577766 128070.989928976 122827.011626842 127632.050278837 135306.806470549 135719.228593284 41766.3577819891 44145.1564907936 44142.1294866884
NEG_38398 13.204 957.50397 Soyasaponin Ba [M-H]- C48H78O19 WFRQIKSNAYYUJZ-UHFFFAOYNA-N CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C5CCC34C)C2C1 Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.798 829.129812762199 282.894681334864 151.93892074689 526.799489307325 152.810163299425 248.545714525242 15205.5977819918 16196.6227402348 15124.9674295637 12029.060442915 15344.4077403995 13184.68337418 3948.14559181621 3867.32458401935 2108.82788345175 5767.01239863807 4776.59514201532 4710.02983133363 3858.31307436509 2045.15273846088 2088.51078475802 2299.07449693874 2608.78647848778 2102.20640328828 3957.08977965539 3934.20280841176 4067.87982686708
NEG_3864 9.305 256.09857 5-Methylcytidine [M-H]- C10H15N3O5 ZAYHVCMSTBRABG-JXOAFFINSA-N CC1=CN(C2OC(CO)C(O)C2O)C(=NC1=N)O Nucleosides, nucleotides, and analogues Pyrimidine nucleosides 0.733 3795.03474191881 3416.46791359252 4492.57754808499 3335.19132274338 3274.64730637231 3439.6970697579 3434.35798167359 3287.11641229778 3308.49241033527 2853.54960763971 3015.51003462519 3163.82073700844 3618.65972752536 3323.37402744023 3316.70276375975 3208.36436172325 4522.89938515713 3322.52638065545 3152.08245956531 2979.8865186952 3279.39501020722 3309.79363174676 4125.04720194373 3041.64519860577 3308.31330335458 3308.40464045749 3365.72020264453
NEG_39164 14.407 993.51678 Microcystin-LR [M-H]- C49H74N10O12 ZYZCGGRZINLQBL-GWRQVWKTSA-N COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC2NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C2C)C(O)=O)C(O)=O Organic nitrogen compounds Organonitrogen compounds Guanidines 0.755 99.4860989718489 38.0937890088186 56.9848420572389 40.86813840375 38.7545466231961 31.6991668194398 36833.2816200742 34518.491251496 44473.6436933983 38792.7787599631 41789.0711474901 40268.116568655 14255.4760249524 20209.9802573354 20608.4621640973 19763.7613546038 16256.9434695884 18994.7282728492 15411.8215649043 12291.7978665625 12625.9599960477 11369.1391305416 12422.3672998362 11467.1947893986 28327.9216906046 29223.12176758 28328.9360542816
NEG_39598 10.166 1023.52612 Microcystin LW [M-H]- C54H72N8O12 CJIASZBWXIFQMU-LNXRSHCCSA-N CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\\C=C(C)\\C=C\\[C@@H]2NC(=O)[C@H](CC3=C[NH]C4=C3C=CC=C4)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O Organic acids and derivatives Peptidomimetics Hybrid peptides 0.715 66.4056732156173 10.1715744141941 41.1960838315869 25.1897861480687 32.2860543848549 40.1664565157206 10619.3981883583 6180.98237627395 9995.58881399596 6887.29831733731 6081.52170612632 8941.75545052946 2196.87946939333 1866.22431843192 1753.70100406446 2036.38834613986 1591.13081886645 2224.30734986929 320.344895514128 565.986325819543 459.945004473387 386.250648086962 344.374602273772 578.156256320773 3960.9629143659 4388.24958189918 4055.19547272243
NEG_4003 0.592 259.01974 Glucose 1-phosphate [M-H]- C6H13O9P HXXFSFRBOHSIMQ-GASJEMHNSA-N OC[C@H]1OC(O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.957 373359.870808774 381223.172774905 426956.461332802 414384.316564706 437022.528844004 411467.438605854 60827.6429203507 59249.2598717199 58126.0560873413 56815.9047980345 53821.6309977716 59081.5599530253 518526.442037296 516652.728990612 493566.886432072 507834.400075603 504644.233695884 517628.279255277 391457.559346787 403336.154156392 393257.407985958 428878.163292135 438510.703052381 400426.506011777 316171.243490622 327721.473926188 327750.30754964
NEG_4004 6.109 259.0235 Demethylbellidifolin [M-H]- C13H8O6 MPXAWSABMVLIBU-UHFFFAOYSA-N OC1=CC(=C2C(=O)C3=C(O)C=CC(=C3OC2=C1)O)O Organoheterocyclic compounds Benzopyrans 1-benzopyrans 0.794 30731.2018950902 33092.4587475958 33891.2446095147 35773.7614767722 34263.4391521223 40948.0696072171 7782.93624978598 7315.52763023342 6193.82748161463 6067.16427812446 67270.4957550402 5461.8898589999 1178.67442418822 1377.63962526577 1124.59314151304 6261.38276551303 1424.28027529371 2817.24152605888 6918.46593492498 4094.80003443504 9199.09064636679 4135.86564471122 7320.12305690364 2889.4107027856 6071.27800286777 1757.21062294972 6102.2532530956
NEG_4037 1.857 259.12842 gamma-Glu-leu [M-H]- C11H20N2O5 MYFMARDICOWMQP-YUMQZZPRSA-N CC(C)CC(N=C(O)CCC(N)C(O)=O)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.797 1609.59973778515 2427.53995732559 1551.37080588101 2416.67053496672 2083.59922259973 2890.46261583215 8072.06046390668 7098.29095551936 8935.87501457982 9059.15786253167 8391.69596069095 8656.9879855637 102208.833972219 97197.4270079674 105678.022233305 106932.835176976 101776.91651558 116195.605803087 3470.95732002544 4171.52377192186 5390.89246779361 4110.24846446898 2923.40806683945 5936.98767527458 23094.4313237134 22892.2320544847 22908.5240489013
NEG_40589 9.805 1119.57983 2-[5-Hydroxy-4-methoxy-6-[4-methoxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[[(3S,10R,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol [M-H]- C55H92O23 AGRZUANLVXMRCO-OZOQERRSSA-N COC1CC(OC2CCC3(C)C4C(O)C(O)C5(C)C(CCC5(O)C4CC=C3C2)C(C)O)OC(C)C1OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6 Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides 0.805 21.9545974279808 14.0023475472648 9.02168222401317 8.03670204176117 10.066197081661 9.07571665830004 84.1151065758581 93.4411792253468 515.435972313936 52.0969268825318 152.818852444395 67.0629925293924 34.3356208801291 9.09808906842463 48.5475106926132 45.5092900947446 12.1268864865125 34.3107978128274 11082.4943132309 10021.967807165 9032.40141608706 10556.8468638502 12271.2508754171 9174.78897393591 1155.09907297398 1155.04376448288 1182.98946128513
NEG_4100 4.328 261.04095 Sorbitol 6-phosphate [M-H]- C6H15O9P GACTWZZMVMUKNG-SLPGGIOYSA-N OCC(O)C(O)C(O)C(O)CO[P](O)(O)=O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.727 20729.6907693981 19230.891762667 22333.4782420198 23229.010489846 22026.9733705384 24737.6700994693 487.450740400942 475.572845632397 431.40156002991 445.393945131632 370.609595833235 445.051871971678 1347.17107055856 753.757411952174 426.425909615472 1056.66794244682 1378.52342560519 1019.95439655594 634.138935661867 734.42942461032 526.478077945902 603.825312849746 338.144847631685 2047.88545062143 2290.40233128413 1862.15605431991 2281.11587999564
NEG_4122 5.618 261.13354 9-(2,3-Dihydroxypropoxy)-9-oxononanoic acid [M-H]- C12H22O6 BQRISQXLSXCXSC-UHFFFAOYSA-N OCC(O)COC(=O)CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.812 5402.88376613067 5817.81788253921 6703.32948815172 5619.35781218146 5929.01024302442 6341.00527580524 9359.49656390117 9742.63222116719 10729.8246009537 9348.90874091634 10002.9321900447 9479.95480440681 12752.6821434748 13115.6976571549 13422.0158752456 13910.7225644518 13948.6585545543 13777.8562270965 5600.40642024123 5109.64244615084 4969.46855441104 5628.41651868615 5903.734858268 5356.22694306366 8955.19668073697 8269.02872915851 8954.63683173127
NEG_422 0.802 114.05564 Proline [M-H]- C5H9NO2 ONIBWKKTOPOVIA-BYPYZUCNSA-N OC(=O)C1CCCN1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C00148 0.801 105441.115582837 102799.756882473 125090.532333905 99520.8361160253 99590.7549984803 96949.6689562984 61678.32631386 56974.8302282501 57211.2448093198 58911.3213939579 61094.8946902702 50995.2644214653 394425.779209968 451999.357452608 410530.099972899 384271.459084312 388087.225507408 384498.861014753 185401.788847544 182270.751462373 171994.956865155 182366.209235216 193036.079122849 162805.732371943 180331.522328852 182699.679860296 182871.500049705
NEG_4258 7.19 265.14413 (1S,8R,9R)-8-Hydroxy-4-(propan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid [M-H]- C15H22O4 IOYVXXQKVQKQIG-ZJPTYJIISA-N CC(C)=C1CCC23COC(C2)C(O)(CCC13)C(O)=O Organic acids and derivatives Hydroxy acids and derivatives Alpha hydroxy acids and derivatives 0.8 3895.78781374406 4230.13200317757 4442.59557991855 5155.22857556375 5075.11722056825 4320.3846766811 44810.2744274846 42193.6705888706 44144.5890131391 55469.2532512522 50348.9748347154 56379.0309299796 6044.87265397508 6017.42659032891 6263.87567230745 6145.27102076909 6788.98512025985 6373.43986697613 2675.32173814826 928.110829028855 1598.03865004532 2287.08298500311 1446.78366269889 1888.7360721584 12316.5353655967 12395.5374215746 12427.0327865166
NEG_4263 9.737 265.14716 Lauryl sulfate [M-H]- C12H26O4S MOTZDAYCYVMXPC-UHFFFAOYSA-N CCCCCCCCCCCCO[S](O)(=O)=O Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters 0.932 2099917.41581854 2159670.3275779 2209759.07588453 2251053.04616981 2229042.19112572 2290612.40516657 6340346.86731786 6693651.82097417 7098182.94003263 7099157.16136682 7303047.29638203 7286821.06867453 2649356.67052616 2679030.26043057 2748857.76635977 2789761.91831067 2791829.22489368 2794659.19457417 2558250.50879907 2554453.31682887 2578373.7482285 2652044.40846673 2721500.51730235 2726660.14361663 3017832.12744401 3054717.11394008 3054735.15161835
NEG_4295 2.645 266.0885 Adenosine [M-H]- C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N NC1=NC=NC2=C1N=C[N]2C3OC(CO)C(O)C3O Nucleosides, nucleotides, and analogues Purine nucleosides C00212 0.879 9644.89467630596 9881.38392156543 10353.4919968307 10484.2774151277 11100.6082681109 9958.1579212537 694.796247742656 427.652384969346 449.014751449565 369.988548340096 313.671894549424 869.324735196739 40236.5375085269 40586.4036057709 41072.2476403856 41907.4270814467 37867.5449082011 44706.6012031473 85507.6845649367 81871.590997527 84510.3270013072 84603.3726721728 83803.0317535667 88074.7673117789 28309.7173357668 28791.8351804701 28310.4831565871
NEG_430 0.688 115.00427 Fumaric acid [M-H]- C4H4O4 VZCYOOQTPOCHFL-OWOJBTEDSA-N OC(=O)C=CC(O)=O Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives C00122 0.764 1411061.38851316 1394437.83501148 1475877.14566175 1424037.51472957 1456954.10778652 1544617.82942247 1391022.91773244 1398101.65722256 1450789.22860902 1467927.62858668 1434334.25651014 1245695.88980825 734759.987964489 758717.505315712 727116.030204995 723315.083348608 689521.7181728 747937.361508931 659027.315845233 628143.975286011 614539.247693184 655021.655903425 683993.064864927 674597.322472959 1116285.47634202 1149956.09525229 1116405.56293338
NEG_4399 9.186 269.0433 Strepsilin [M-H]- C15H10O5 OOXFLIUVCWLPKE-UHFFFAOYSA-N CC1=C2C(=CC(=C1)O)OC3=C2C4=C(C(=C3)O)C(=O)OC4 Organoheterocyclic compounds Benzofurans Dibenzofurans 0.8 1775.70820084633 867.561562422438 745.046895548536 727.771799271581 949.607227576971 1365.95107277405 841.011574992345 743.781260685105 1026.42306986418 798.400383637638 1539.27233687579 668.237383785883 1303.16424351238 1323.45878061836 1029.68274717527 441.172651022413 1011.870320601 786.591802973441 44191.339420766 25629.3556360048 44828.2444121872 42443.3732746014 45365.9432905014 46140.3202372587 11721.8091001254 11721.5320278137 11401.8797088051
NEG_4402 6.847 269.04437 Apigenin [M-H]- C15H10O5 KZNIFHPLKGYRTM-UHFFFAOYSA-N OC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(O)C=C3O Phenylpropanoids and polyketides Flavonoids Flavones C01477 0.93 38118.1204979313 40208.4185492579 40036.8034841858 38864.4664465314 41252.5114016211 43125.9515767152 54847.3282911857 56433.2483889326 55715.5121772952 56329.0444048178 54256.8196538264 55614.1648236336 66359.7920523807 67415.3122338235 69500.7898984095 65972.7177593193 65820.0051562637 65037.1045068975 35965.1058859004 36336.8679639226 35515.6908265766 36911.1791291065 38144.5212199687 38161.5714638903 50542.9579547175 50542.7383578251 49547.4255908411
NEG_4417 6.642 269.08298 Isoimperatorin [M-H]- C16H14O4 IGWDEVSBEKYORK-UHFFFAOYSA-N CC(C)=CCOC1=C2C=COC2=CC3=C1C=CC(=O)O3 Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins 0.755 5052.36958011062 4854.23583501729 5198.01237425797 5102.03507291708 5455.02404923445 5027.61418735899 6943.24775195099 8168.90415022752 9956.93484515868 7283.77374721181 7245.55443803254 7823.39615896833 754.446882176932 1250.241718486 873.269043985827 1379.71239991746 1110.18532588843 1314.89227340726 1367.96774958928 1603.40675224275 1432.55502483863 1486.00216416419 1439.94741976488 1508.54387910459 4296.10965879993 4169.57760616761 4169.55348613143
NEG_4432 6.592 269.13773 (E)-2-Decylpent-2-enedioic acid [M-H]- C15H26O4 BWSQDEWKZUMVIG-ACCUITESSA-N CCCCCCCCCCC(=CCC(O)=O)C(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.798 825.715674099492 2281.6905716384 1964.39115878607 1090.02478627007 1301.65996929745 737.261225376583 56491.0435552503 57059.4039276971 37829.4949818402 37385.1083148825 38928.2486585764 43225.5291190227 35756.3007180871 32779.3971131936 33590.4525029975 35952.0091326131 38877.5079858972 36327.3365156723 2569.23973906435 4766.34993936193 7391.3086373428 2407.68583874652 7239.4129469462 6877.21784871355 24398.4478110004 24685.5196443836 24685.5367447962
NEG_445 0.693 116.07052 2-(Methylamino)isobutyric acid [M-H2O-H]- C5H11NO2 DLAMVQGYEVKIRE-UHFFFAOYSA-N CNC(C)(C)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.793 49724.3990796806 54217.7960221442 54108.8498148397 51120.5499264012 53850.8447235106 54545.4328949487 66527.1423103539 68951.5570655486 70788.8636236519 71152.8477202287 71821.2691710029 72204.6429466123 184450.745870908 197679.640545593 186271.133063676 187934.227500294 178622.440526547 184181.094891397 204422.924305002 192833.027057569 198088.926370017 204651.105174694 203355.943243522 206613.057404087 117844.127521934 118886.96084604 118887.613271462
NEG_4463 12.425 269.24692 Heptadecanoic acid [M-H]- C17H34O2 KEMQGTRYUADPNZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.852 57651.4662908651 61476.001485522 57236.8729529791 63739.7608272499 59580.4541359917 57412.1692460413 26428.4702878597 27885.5120632443 28461.8607614337 28191.8651051198 34925.1855653367 29976.7850457268 34790.9857960172 37123.4045637614 39715.6079369357 38007.7022490041 42016.4406878887 41753.1197510668 28277.4836522946 29019.1680917804 26928.6192561637 33909.9646447511 33100.3055159069 35700.5278401731 55145.0293035071 55146.9540835648 54637.7133361004
NEG_4508 4.847 271.02231 Canarione [M-H]- C14H8O6 NPUXQAACUNUHIX-UHFFFAOYSA-N CC1=CC(=O)C2=C(O1)C=C3C(=O)C(=O)C=C(O)C3=C2O Organoheterocyclic compounds Naphthopyrans Naphthopyranones 0.787 5919.46480024607 4810.31270421672 6675.81358344499 3316.04344148391 5593.56469659529 3738.58991443269 108928.549562613 104314.861868534 101826.130431001 102462.322435264 107944.187975539 99677.0500070688 2213.12595301367 1588.98577978577 1568.57497108807 1684.01113373827 5123.23721826501 2123.92319876404 2481.5862807102 1136.6913637544 2423.56477036004 928.663122185922 1910.81863370713 2650.74921254613 42334.4687855906 41928.2652583418 41924.3300292673
NEG_4532 4.957 271.05978 Naringenin chalcone [M-H]- C15H12O5 YQHMWTPYORBCMF-ZZXKWVIFSA-N OC1=CC=C(C=C1)C=CC(=O)C2=C(O)C=C(O)C=C2O Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones C06561 0.794 94363.9018983837 99581.963020597 100379.35170425 100380.021537459 103029.967319724 105459.27268209 5549.20933784563 4566.32046363196 5470.3251449354 6436.35099372261 6017.60800052518 4617.2970315537 78710.7392489529 86687.73020076 78912.1146436882 78527.044316429 81873.2563607837 81385.4684050369 22838.3693850229 19616.4865811228 20747.8021670486 23075.0689987124 20026.7803830043 22555.9634500245 37541.9569786224 37176.2033732038 37166.8093369203
NEG_454 0.711 117.01936 Succinic acid [M-H]- C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N OC(=O)CCC(O)=O Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives 0.893 130067.621903853 135179.689526008 156050.850806214 138908.582622306 150051.66083065 144343.644718303 605137.847116116 586052.950260059 677265.528965788 640345.754078811 628542.387408311 626232.413430708 344857.621970288 356736.531055513 351111.185912764 369711.48987757 303856.435507605 323854.216847337 391852.639988033 382625.895706251 399152.052791668 404079.264129669 388131.661606419 373842.217312786 370521.897182925 370523.093871571 371484.233838309
NEG_4540 5.388 271.06055 5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one [M-H]- C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N OC1=CC=C(C=C1)C2CC(=O)C3=C(O)C=C(O)C=C3O2 Phenylpropanoids and polyketides Flavonoids Flavans 0.802 45708.4924896171 64829.1403185128 51727.1172313129 70122.1083464709 52340.3254408216 56544.8495745139 4289.72242280537 4493.43212195832 4939.12702237223 3676.69168765992 4588.52085721219 5060.16824566031 4995.07499310352 3623.2149785259 5373.62873112429 5100.66811262495 2602.0728360368 2862.65950791109 9859.36448882575 8890.27014664332 10411.8042797565 9063.05199205207 9094.48888633854 9998.56936940859 10644.0907036914 10644.136293858 9662.27468536463
NEG_4551 5.723 271.06128 Naringenin [M-H]- C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N OC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(O2)C=C(O)C=C3O Phenylpropanoids and polyketides Flavonoids Flavans C00509 0.945 1042398.43418096 1184933.83439006 1110059.76606057 1192493.75956214 1210176.31622792 1185569.35423504 33518.9525328818 31416.451384762 32383.9551339454 32157.3913652355 32854.3361656645 33034.4460143656 3025326.65666565 2893850.29309992 2983329.85596303 2937427.27269345 2858803.0228 2879884.21601294 263599.734269905 250676.845488901 253661.37490196 267898.338453747 251939.53984717 262447.660569763 1070555.97850578 1070598.35237699 1088076.70894125
NEG_4585 11.221 271.22903 FA 16:0;2O [M-H]- C16H32O3 JGHSBPIZNUXPLA-UHFFFAOYSA-N O=C(O)C(O)CCCCCCCCCCCCCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.799 163713.44871392 165576.910137045 155351.21280962 149708.395004846 146193.981585445 148515.340061366 1852130.51989261 1933705.90346735 1953869.72004844 1989234.11138574 2062417.96549631 2055049.12300024 196548.480986527 212813.40691273 198779.873820401 211631.118135886 221384.582156631 223775.425944478 313761.500967499 290349.798256652 315231.496825688 299133.853323641 319426.827299986 306133.697757485 514032.388905991 514035.937243204 520002.78468913
NEG_462 0.641 118.05125 L-Threonine [M-H]- C4H9NO3 AYFVYJQAPQTCCC-GBXIJSLDSA-N CC(O)C(N)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C00188 0.759 85748.9297221305 89612.6425793173 76486.3518600545 86188.0604465346 76790.8374018946 80421.8552067326 75573.2078932304 75508.8108809871 72373.9642910213 72389.3544439535 69820.8243903129 75890.8352359461 67858.1804266961 67342.9189822175 66412.5514011301 65155.1702818457 65690.522762093 63500.0124324487 59665.7814713761 63476.5529086064 61678.7573444792 62091.806086114 65986.2208657405 61842.6113186601 66168.9647529688 66168.9657759861 65988.2725130072
NEG_4671 6.522 273.07593 Phloretin [M-H]- C15H14O5 VGEREEWJJVICBM-UHFFFAOYSA-N OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1 Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones C00774 0.966 1116778.48195427 1095182.20523221 1071406.39808635 1141910.74282292 1093479.49777203 1121493.37756161 13606.6012585569 12993.3014822364 13965.5008125072 12907.227138938 12632.4290646369 13026.9083919103 311687.279683652 276074.437216693 273088.103953594 282118.307931011 305945.685783297 297846.22109888 227547.296951313 231371.649636217 235329.743820219 243240.376951599 240266.257272957 248446.324163613 247902.784539276 247905.257456576 239890.822300845
NEG_4682 8.044 273.14856 Nimbidiol [M-H]- C17H22O3 JMBKXUYCBVKSSY-OMOCHNIRSA-N CC1(C)CCCC2(C)C1CC(=O)C3=CC(=C(O)C=C23)O Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.79 8257.59431858798 7834.85567083065 7494.75417004809 8004.02213054879 8521.42201967161 8184.62743999143 1154.41832087219 1121.42444045449 682.610659638418 1251.09423276949 1400.11117244202 952.12194676299 330.110084350551 787.312030047688 931.498881475082 1000.93372038015 727.977038693024 539.7227263431 546.466236644105 319.16312827359 350.896892783614 486.368016187548 585.27322332287 466.930463952046 2380.76443829509 2313.36996755863 2313.45637607904
NEG_4754 0.598 275.12411 L-Saccharopine [M-H]- C11H20N2O6 ZDGJAHTZVHVLOT-YUMQZZPRSA-N NC(CCCCNC(CCC(O)=O)C(O)=O)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C00449 0.869 34551.8458574505 35414.9754694543 34878.4968380469 39156.1965493684 34078.5839857663 34145.9582648581 69319.4064710143 71552.574619668 72453.4452962466 66648.4819050805 68282.0084786728 66099.5650236486 210448.68197248 198946.505135275 201589.952319832 204678.864788971 202685.437822107 206790.75199575 84967.4122174402 83310.2104041599 83638.1340942065 83332.3094667234 86597.5783968551 88136.2014257662 99845.604024592 99250.1472445817 99843.4812959221
NEG_4776 9.721 275.20166 FA 18:4 [M-H]- C18H28O2 JIWBIWFOSCKQMA-UHFFFAOYSA-N O=C(O)CCCCC=CCC=CCC=CCC=CCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.911 209795.240588996 218648.006028762 222150.287819658 225340.937022992 221421.970247482 231265.913239249 5434726.79913706 5536007.3754676 5713549.49366372 5592996.9258535 5714707.5492917 5793835.40928321 480015.415822428 485574.124985931 497230.891186768 498565.350559436 502488.941509964 508760.437227608 336171.010115656 334139.633865208 336282.723651038 345590.095073301 357573.836919143 350636.57830482 1684363.00015341 1691680.99710441 1679152.85368796
NEG_479 4.087 119.05032 4-Vinylphenol [M-H]- C8H8O FUGYGGDSWSUORM-UHFFFAOYSA-N OC1=CC=C(C=C)C=C1 Benzenoids Benzene and substituted derivatives Styrenes C05627 0.795 918.301582169821 275.089064879788 292.44812679225 1148.41821613856 1556.53004316653 1327.7465183994 522251.550097884 515808.080017902 510165.724029461 530456.739137928 521377.957737243 524678.278320639 180535.586015123 176195.327626993 176252.045546466 177713.490085617 188397.989722666 185791.50920024 158683.799653449 159483.697491912 158771.418899251 167476.303844199 167108.234303179 170546.942755296 220195.005187301 215876.078656739 219488.285698526
NEG_4886 8.804 277.14453 Dibutyl phthalate [M-H]- C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives C14214 0.745 18059.9927781631 17842.4358676851 25663.4649557904 19249.9731271189 19716.2580186437 21012.4770435379 37512.8802769843 39831.1837436195 40085.5491540318 36966.7004169471 38250.689883302 36750.641194995 22861.5392709823 22379.2274468861 22537.4347969944 22757.4159037326 29007.519245722 22363.8904849804 20104.0417337795 22475.3716264864 19919.2437746718 20556.089520015 26738.12104667 19983.4243561323 26837.6610571382 25395.0312447875 26848.5014438318
NEG_4900 14.454 277.21542 Linolenic acid [M-H]- C18H30O2 DTOSIQBPPRVQHS-PDBXOOCHSA-N CC\\C=C/C/C=C\\C\\C=C/CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives C06427 0.853 410538.986093645 219930.922634447 381154.067247945 219592.344655461 194843.429079648 205151.291342648 494555.432052665 434292.38050664 409931.292796647 615581.582365068 576927.911643147 509814.869868282 206812.261242911 200330.683091115 205526.451993259 416781.844504523 442313.166860643 415067.986598011 318756.499384625 98507.7260325107 356052.038680447 261482.949965756 254932.034205544 253581.72295918 405343.283714084 405130.087155629 439463.835925859
NEG_4901 10.182 277.2157 gamma-Linolenic acid [M-H]- C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N CCCCCC=CCC=CCC=CCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives C06426 0.778 45084.2379876859 45674.4826139609 42835.9184076723 46104.91888724 44038.6859151708 44241.9778488886 109813.847901006 107777.168897257 116899.978128651 112720.729002779 122824.799211157 118675.521458019 37101.3127989905 38314.5025635753 39088.2999714677 41216.1728011126 43691.7439206109 43102.4764807847 35863.4729159372 35989.3311675953 33906.4227285279 36044.2464306053 34773.2637783298 37048.7986516402 51320.7465580402 52864.9706436973 51869.0000185925
NEG_5038 8.766 279.12537 (1'S,2'S)-3',11'-Dihydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0(2),]dodecan]-5'-en-4'-one [M-H]- C15H20O5 RSFFUWNYMOEBFP-RUIYBKDTSA-N CC1=CC2OC3CC(O)C(C)(C2(C)C(O)C1=O)C34CO4 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.707 27107.350968282 27950.8362685897 28965.1183320088 28238.9569287016 29559.5510734815 29772.4914707016 48838.2345177938 49074.2018913624 49957.893551228 49693.1168779464 52162.4354895695 53385.9631679262 32299.7948517955 32758.6816041987 31202.6420975164 32733.2587578247 33739.3033830496 34973.0107939135 36775.0405216411 36410.0875086073 38111.1083178776 40596.7015850313 40331.6569405242 42400.561492562 36198.499031892 36872.6895429585 36198.6367550471
NEG_5059 11.023 279.23004 Linoleic acid [M-H]- C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N CCCCCC=CCC=CCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives C01595 0.863 29789.4919655604 29115.2591211299 37393.3750363503 29461.9144935982 32022.4789801827 31558.5532127774 12266.9105360849 13308.6602580836 12546.0106246297 10434.0984338001 10651.7087556917 26495.1717747458 34027.2161137228 37847.3835518554 34794.5159896285 33688.2412452739 36356.8586255398 39079.1995661196 61392.6192629958 60756.1347694841 64457.7429919796 62117.0623011046 69565.8358329067 63482.8782142706 28958.7176331472 28867.0027805276 29338.5401179518
NEG_5062 11.136 279.23239 FA 18:2 [M-H]- C18H32O2 OYHQOLUKZRVURQ-UHFFFAOYSA-N O=C(O)CCCCCCCC=CCC=CCCCCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.857 32053.0885785505 21916.656890533 35094.4875416914 21531.2149734678 26375.7878721969 23699.0143805938 18681.9577838195 17671.9848187412 16273.5030737945 18071.4907958667 16754.6317803707 17135.4553733154 14130.9756812303 10989.8939902679 13028.9965784541 11926.6332673085 12662.2640719579 13319.4023992929 87176.002852827 87384.6525308829 103371.964988914 89358.5797980562 101484.118842012 94727.4250833128 28988.9081357178 30803.6640425841 29222.6867704183
NEG_512 4.313 121.02889 Hydron;benzoate [M-H]- C7H6O2 WPYMKLBDIGXBTP-UHFFFAOYSA-N OC(=O)C1=CC=CC=C1 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 0.832 7805.05169308633 16290.0846992621 10324.9941338988 13737.9610561634 12466.891224729 10962.0530802689 26569.1285829002 29613.4509195233 26034.2473104888 24223.0401501324 26586.9508537831 24622.9848182712 18476.7224972321 21189.5429574813 20591.5537107629 18680.8167301407 20155.8563011776 20779.422787638 12441.0423595986 14356.4588936819 13536.036844789 13129.2854683401 13553.5240895786 11326.3479752287 18645.4974960213 19261.4989291483 19261.8399873391
NEG_518 3.961 121.03005 4-Hydroxybenzaldehyde [M-H]- C7H6O2 RGHHSNMVTDWUBI-UHFFFAOYSA-N OC1=CC=C(C=O)C=C1 Organic oxygen compounds Organooxygen compounds Carbonyl compounds C00633 0.966 28309.8817729914 28591.7209843964 27778.2308232981 38314.2055436452 32263.6995166552 37094.5235387768 57756.1270602068 48122.5630679356 53158.3233704666 48318.7680343702 67209.0571681652 50007.9255221717 789919.826704055 789412.606303349 793827.596832194 796523.452684267 834092.577938355 818236.317545894 99205.9668080577 98672.5487664879 102137.928976076 97386.2656390685 101957.107650577 106769.659751043 258833.294304585 250297.892447709 258834.531823915
NEG_5210 9.094 281.13434 Octyl gallate [M-H]- C15H22O5 NRPKURNSADTHLJ-UHFFFAOYSA-N CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O 0.702 58836.6366487304 61682.084784639 65954.1886611585 65456.013380462 62594.1063733105 65018.4261442727 122464.884200341 125097.201140734 145726.989032182 143361.19457972 141141.919301285 121540.98963273 80073.9344270233 82512.350746981 80557.5607178873 77993.0835004162 81745.8710690494 90670.5992911555 62115.7597467396 66569.0818315446 62186.8236476332 71609.259749775 75713.0413613863 69959.9146700674 80412.3492027539 78635.8283392743 80417.9047507413
NEG_5239 13.769 281.24762 Oleic acid [M-H]- C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N CCCCCCCCC=CCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C00712 0.842 59268.2799881083 106744.304252013 115493.926095983 118793.81648373 114878.022476829 108806.274602616 50860.7884137974 26667.7433809705 41837.8506669476 43855.3100595596 42137.6148758038 42945.8932059101 88866.3527267106 22515.2784174828 20424.6438569816 22812.2801282376 18826.8272275688 20816.1387030339 73722.1587137744 55403.5931370499 57572.9830789134 49556.8077892005 57978.9529316616 60858.4738379476 20458.3142400444 19302.2310284895 20144.9999860274
NEG_5241 12.347 281.24808 trans-Vaccenic acid [M-H]- C18H34O2 UWHZIFQPPBDJPM-BQYQJAHWSA-N CCCCCC\\C=C\\CCCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C08367 0.867 6659229.70127191 7213293.3583046 6477498.79216486 7531689.07946561 6995412.00080342 6974199.93270685 14191813.5401713 15850489.7124743 15242558.2955375 15672947.3593593 16495373.6377404 16991687.6705528 10893204.929212 11012429.3031178 11243213.3267641 11113306.3673981 11552176.1401749 11585355.656092 17398774.1164437 17403309.4287904 18106524.7737513 18367550.6110927 18964187.7334624 19045750.1380532 12926662.786182 12926837.7076661 12954854.4980873
NEG_5277 0.803 282.08401 Guanosine [M-H]- C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N OCC1OC(C(O)C1O)[N]2C=NC3=C2NC(=N)N=C3O Nucleosides, nucleotides, and analogues Purine nucleosides 0.926 34222.7935565968 33365.4209418583 32059.3530857818 31868.1401438396 32338.7550667387 33823.9790058428 54206.8509864285 49575.6229271765 50768.3957745697 51466.8988486534 52886.1527611385 50677.5165272808 240638.517024735 236858.366009522 241526.454299438 249123.512845897 230501.503504118 266781.294209956 126580.565061399 128547.235933889 127517.167980893 144271.865759935 111541.233831976 132676.404960442 99110.477493717 99119.9797366588 100625.703648375
NEG_5338 6.566 283.02179 6-Hydroxyapigenin [M-H]- C15H10O6 JVXZRQGOGOXCEC-UHFFFAOYSA-N OC1=CC=C(C=C1)C2=CC(=O)C3=C(O)C(=C(O)C=C3O2)O Phenylpropanoids and polyketides Flavonoids Flavones C10184 0.725 10088.9221948198 5030.55538686593 4183.17398609387 3393.0618211817 3160.40670753399 2740.02310303932 4831.7625667926 3181.70601568865 2468.06248743501 1630.64569744531 3628.19389864833 1490.24484200092 373567.634779593 358936.409004174 342610.033358888 317516.204942896 334939.281701934 320576.630002191 69609.2420533941 60933.1378046163 65699.52828921 66724.453290757 67882.0575115133 75940.7088062695 50147.2236549889 76992.9754539799 64549.0002650861
NEG_5356 11.729 283.05859 Glycitein [M-H]- C16H12O5 DXYUAIFZCFRPTH-UHFFFAOYSA-N COC1=C(O)C=C2OC=C(C(=O)C2=C1)C3=CC=C(O)C=C3 Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes C14536 0.839 560.442291726881 252.23523514648 469.945963052019 389.255543590758 323.241173639821 543.426340960279 1726.30991546022 1391.1776074516 1066.15237603116 799.285942527545 531.37383552029 420.83815655409 532.262464101372 308.36088591071 420.370170514654 399.108981511848 324.99073414445 697.350639716514 29484.41895841 32189.4499235852 29787.8884779762 32882.784272443 32631.5357543595 34423.2597420294 8051.88466911136 8483.13565121951 8378.8682356101
NEG_5360 0.828 283.06351 Xanthosine [M-H]- C10H12N4O6 UBORTCNDUKBEOP-UUOKFMHZSA-N OCC1OC(C(O)C1O)[N]2C=NC3=C2N=C(O)N=C3O Nucleosides, nucleotides, and analogues Purine nucleosides C01762 0.899 10377.3947986709 11535.0926537164 7934.1489312249 12309.0269896905 12358.0374764128 14240.2265750874 19504.3573668881 20988.5100269238 20323.4290898548 18316.946399457 21445.3326188625 21800.5664678841 199912.533348665 197699.434554186 203908.792376749 197875.947660252 202803.276684464 240426.678567641 84243.7114467529 88521.2896699935 89815.8364947163 89996.7029532837 74830.4079626161 96922.1814557343 60957.603620516 59891.1112489691 60956.7234744899
NEG_5403 12.24 283.2626 Stearic acid [M-H]- C18H36O2 QIQXTHQIDYTFRH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C01530 0.823 12091.3941466981 18945.0310473275 17861.7419708904 17270.241705083 17155.9555586706 17285.9263899003 155751.754820251 178507.910803854 162539.114412391 171223.466838782 168613.668570597 152934.827015565 82134.0768613067 89957.3241838306 93188.2938314116 89425.5363037624 87965.9909052181 92200.4475538078 37023.1606635733 18360.0438772741 18001.0081795343 48529.0955011833 35468.1352536258 39542.7787260107 92429.6291040184 90003.0679207933 92421.5073172058
NEG_5410 12.55 283.26492 Methyl heptadecanoate [M-H]- C18H36O2 HUEBIMLTDXKIPR-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)OC Lipids and lipid-like molecules Fatty Acyls Fatty acid esters 0.863 712497.586428294 656677.383819692 641606.855304473 653484.680286217 643731.370186895 654205.407954973 379602.986389166 513782.798441086 520164.782743753 469192.433840181 526380.475948955 520056.46040338 513553.619301355 581957.417926803 486652.824633951 498549.118549414 583306.757065344 600295.46169945 686419.727978922 654253.03561624 666732.31861616 672720.341662909 678003.180961031 669663.77242025 707272.842055215 700252.533516866 707274.345520964
NEG_5460 6.404 285.00229 Luteolin [M-H]- C15H10O6 IQPNAANSBPBGFQ-UHFFFAOYSA-N OC1=CC(=C2C(=O)C=C(OC2=C1)C3=CC(=C(O)C=C3)O)O Phenylpropanoids and polyketides Flavonoids Flavones C01514 0.911 1695.07143242524 1069.14199529695 2188.28015217486 1146.03636201574 860.472729962778 1318.94232899343 3684.86824620216 2667.00041846312 2641.5310323455 2105.9389619755 2954.28663946045 2611.94694193065 41069.9868244233 31707.7143180777 50699.6360817727 43082.8215602043 36205.9856428624 42900.9609777297 45074.2526374251 44772.7958551481 52733.6569174583 48391.5490952812 56773.7227676776 51574.5908492545 15794.2654509496 18590.0841348486 15838.1262247055
NEG_5465 3.33 285.03824 Cyanidin [M-2H]- C15H11O6 VEVZSMAEJFVWIL-UHFFFAOYSA-O OC1=CC(=C2C=C(O)C(=[O+]C2=C1)C3=CC(=C(O)C=C3)O)O Phenylpropanoids and polyketides Flavonoids Hydroxyflavonoids 0.735 1467.30409819314 1500.3507707968 1823.66286566823 1818.331048187 1801.16027359163 2088.14768287057 6723.00137248246 6587.53125914683 6544.97505997858 6542.81425604408 6143.17239117544 5874.90153018378 11970.060525995 11658.9069527723 11267.5143291043 11890.6229133065 15841.6197890651 13068.1815079091 10104.3480022298 12170.4610704422 9875.02966502027 10181.8028006565 7738.06446099796 10709.3899993679 6678.19034787932 6889.92797365694 6694.48961151425
NEG_5479 6.113 285.03986 Fisetin [M-H]- C15H10O6 XHEFDIBZLJXQHF-UHFFFAOYSA-N OC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC(=C(O)C=C3)O)O Phenylpropanoids and polyketides Flavonoids Flavones C10041 0.835 17577.4487005691 13742.9086349454 11328.7259474604 10565.6980278062 11128.8167020337 3831.84667836736 19226.9343883801 19162.3825716793 21329.2610698704 19040.5742938551 20585.3675799686 18932.3773266904 1224438.41224167 1264245.36120617 1212693.94652474 1258615.52468041 1382573.22478995 1381455.53489705 335515.01737483 324421.940077521 329029.986479182 343641.623587687 344315.964695422 330233.363115292 476478.797498508 478202.684119534 470607.586302523
NEG_5483 3.822 285.04044 Kaempferol [M-H]- C15H10O6 IYRMWMYZSQPJKC-UHFFFAOYSA-N OC1=CC=C(C=C1)C2=C(O)C(=O)C3=C(O2)C=C(O)C=C3O Phenylpropanoids and polyketides Flavonoids Flavones C05903 0.763 2207.88050607467 8457.79953664474 7623.71088464562 8329.24799769197 9085.36325212279 14954.9263151093 1632.08775099078 1860.63863634216 2077.64097548453 2666.71888154129 1657.297289138 2702.81857003053 1197.53588328257 2715.34118957817 1731.642814933 712.947834991469 1103.78767537036 267.471103015397 1656.62642055076 1593.90560757393 954.605934906091 1661.94917505023 1377.20498299846 2213.29676749716 2414.25836178957 2414.88716949925 2502.4644775082
NEG_5491 6.771 285.05695 Uralenneoside [M-H]- C12H14O8 VWQASRWQZBVNEI-UHFFFAOYSA-N OC1COC(OC(=O)C2=CC(=C(O)C=C2)O)C(O)C1O Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 0.878 11892.8358354578 8252.33380549328 7874.03382786625 13185.4355351627 6631.4172524173 9419.76793917228 57478.0565761909 39299.277550374 39684.4258084737 48358.3476138852 42700.3108386242 44761.8246701657 226732.057024354 216083.583971173 149737.590312697 211259.583852233 195439.449416923 104351.806499313 114771.603623593 112057.363971983 94034.031808396 83157.0791732987 103361.90539431 73700.913228449 101733.320756152 106493.82956771 106474.784483031
NEG_550 3.608 124.01621 2-Ammonioethanesulfonate [M-H]- C2H7NO3S XOAAWQZATWQOTB-UHFFFAOYSA-N NCC[S](O)(=O)=O Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives 0.748 176884.152728112 175443.139357617 184700.010921222 171820.551367072 178850.801879597 190317.902666558 540811.58639384 533613.825710889 537547.455228615 541109.60672955 527115.043187109 537873.829641398 576705.444350892 548112.256565602 572436.619965991 541335.759607514 581113.782641793 586690.990848766 320082.829928152 317859.803855153 322949.711828883 331150.345262316 332382.887362402 326273.313515476 423414.701209677 428676.684415894 428543.38101878
NEG_5517 8.532 285.11597 Loureirin A [M-H]- C17H18O4 RSAIVLRELNGZEY-UHFFFAOYSA-N COC1=CC(=C(C=C1)CCC(=O)C2=CC=C(C=C2)O)OC 0.785 44909.2438288878 43566.4684721634 62880.8997175337 46444.4298787713 46844.0274237067 47973.7071754543 78784.9583970309 79047.3070454368 75623.9053566397 80717.9794457563 77526.9339825646 78476.9920561713 56897.1831122292 57952.4454731886 57493.4368574211 58266.7184288513 81587.2105004097 57973.5603705134 48238.2074647831 48747.3618692659 48965.7803947695 49032.2153420712 70513.3533314645 50164.3546360257 61276.6490735629 61276.3815455856 61977.2638212854
NEG_5533 9.783 285.20667 Hexadecanedioic acid [M-C6H8O6-H]- C16H30O4 QQHJDPROMQRDLA-UHFFFAOYSA-N OC(=O)CCCCCCCCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C19615 0.783 10295.9753136756 7712.01729621271 10630.5923177484 8861.13379405451 9743.5731710666 9385.08671462088 9951.15559042727 11982.2950540607 11385.1376205532 11867.7418992496 12443.4743330212 12021.1034402932 52110.4164055734 51367.1982187406 51994.6674539818 54127.2396361788 52838.2609855979 55946.2983691623 710.14176410978 1038.70089973483 776.964083947744 1084.49607038521 1114.20261469153 939.037100416414 7914.26384080672 7457.61121870167 7791.99999448442
NEG_5628 6.421 287.05588 Eriodictyol [M-H]- C15H12O6 SBHXYTNGIZCORC-ZDUSSCGKSA-N OC1=CC2=C(C(=O)C[C@H](O2)C3=CC(=C(O)C=C3)O)C(=C1)O Phenylpropanoids and polyketides Flavonoids Flavans C05631 0.707 503091.226982675 549887.156937377 578196.508806607 584938.496630082 605304.310305166 637747.92666284 115503.764872459 111439.691699849 113925.2741082 100114.488595883 97665.8186181975 104108.71376662 248926.20360893 246341.011501275 238090.441238653 253446.031639433 250875.096665615 245877.368919102 361821.297129598 388521.388571672 365865.054964899 333604.858945504 383798.705292106 364781.025974291 249563.440203884 253501.392800446 248268.108873885
NEG_5629 5.36 287.05591 (2S,3S)-3,4',5,7-Tetrahydroxyflavanone [M-H]- C15H12O6 PADQINQHPQKXNL-CABCVRRESA-N OC1C(OC2=C(C(=CC(=C2)O)O)C1=O)C3=CC=C(O)C=C3 Phenylpropanoids and polyketides Flavonoids Flavans 0.951 476039.70241504 539353.909610864 540659.560731687 544703.100349925 553377.112598201 556354.432713344 67552.0177838737 70541.2307496153 68006.4618884237 66372.0009045935 67367.6798129902 70419.5508326686 765381.356660669 760567.671193138 707848.946320728 763294.057411976 719466.612922086 742517.957672731 307162.851022323 317441.802922041 324397.888650502 326281.953489115 329117.826005662 330999.293392239 307449.929600244 307464.070001594 300408.20305321
NEG_5643 4.415 287.05795 Maesopsin [M-H]- C15H12O6 LOFYFDPXORJJEE-UHFFFAOYSA-N OC1=CC=C(CC2(O)OC3=C(C(=CC(=C3)O)O)C2=O)C=C1 Phenylpropanoids and polyketides Aurone flavonoids Auronols 0.789 91849.7276739936 95727.4230224328 96566.4064801767 95802.2255070543 100740.812048153 105731.846933357 6102.16574295245 6619.89423852632 4870.3442680739 2014.31966256464 3379.22978408654 4315.5441857793 60610.0224071419 57523.9616941838 62920.3552735019 60782.0640063723 57856.889981667 63071.2571274743 73681.4503461079 69945.4590195476 71899.0581290303 71330.3448891042 71825.1303564091 78115.4766210497 43711.1194361344 42951.2307909047 42949.5491800444
NEG_571 1.114 125.02405 Pyrogallol [M-H]- C6H6O3 WQGWDDDVZFFDIG-UHFFFAOYSA-N OC1=CC=CC(=C1O)O Benzenoids Phenols Benzenetriols and derivatives 0.877 1935024.98584886 1950444.04624363 2068689.30134997 2122050.07208294 2032351.58506097 2121788.7944765 4344505.41927144 4180406.41267366 4286854.03219682 4423860.14037895 4480770.87223461 4461658.42882221 26451.6346300332 55924.1557577169 30753.9208952244 56274.0658133636 176430.316236307 91382.152206254 284734.336980865 267727.382199188 274171.041258904 269866.511605371 341927.723928282 287556.916674776 2027743.96697631 2027814.73806918 2016542.37306888
NEG_5758 2.566 289.0018 Cianidanol [M-H]- C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N OC1CC2=C(O)C=C(O)C=C2OC1C3=CC(=C(O)C=C3)O Phenylpropanoids and polyketides Flavonoids Flavans C06562 0.708 5285.93430670233 7091.39559237294 2597.85882979243 3619.06603863955 7131.64566317597 1633.21467751076 20192.646010808 19712.591316796 21040.9566990317 20136.3303520269 19208.6006250737 19946.5950247526 95327.0844882874 90446.7765858276 61043.2431834797 68026.0052831315 118284.784141705 67069.2651506357 6494.77545864349 6269.15056128031 5884.49185386825 23169.4043283808 8100.53754419364 36973.4707549766 42327.4533815796 47769.8277485436 47785.8320927628
NEG_5773 3.974 289.06955 (-)-Epicatechin [M-H]- C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N OC1CC2=C(OC1C3=CC=C(O)C(=C3)O)C=C(O)C=C2O Phenylpropanoids and polyketides Flavonoids Flavans C09727 0.876 2104.37845486763 2647.54391210498 4272.65533126315 1717.00357901767 2241.83545723835 1116.55213012074 6641.44951070803 2906.56019721238 6123.33810844888 5344.37480316008 5940.25556918288 1815.6376896609 27513.2504798751 27894.7714571248 27944.7348366271 30632.7903022875 31277.3585526822 31916.1616533201 12456.4243553706 29938.6612172626 12388.9564194693 29124.300153129 13036.25890026 29406.1282501046 6613.89298907111 6113.68928766078 6595.36211370367
NEG_5932 8.824 291.19574 8-(2-Oxo-5-pent-2-enylcyclopent-3-en-1-yl)octanoic acid [M-H]- C18H28O3 IYEHRWJNUWAXAD-UHFFFAOYSA-N CCC=CCC1C=CC(=O)C1CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Eicosanoids 0.82 24370.3229063166 24502.4895814825 25199.0952323067 26820.2551253523 26414.4533208346 27850.8807415236 356517.460614827 361498.260085814 367116.672109892 374219.728855206 361727.099736181 367340.774722525 25528.7721011715 17912.9044373915 19307.876910349 27484.6765739845 20067.870629404 30100.9264169182 9575.86134124146 11651.7784581687 16984.4541554951 10990.8425973189 13694.1589210542 19346.7434861493 76889.4068236056 70260.4894391626 70236.9122884128
NEG_5937 9.125 291.19708 FA 18:4;O [M-H]- C18H28O3 JZPSRJYCHQSSRG-UHFFFAOYSA-N O=C(O)CCCC(O)C=CCC=CCC=CCC=CCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.903 2108262.49294823 2218712.58178334 2266180.57617986 2302929.88480469 2341099.10126742 2388456.0001231 10127248.7428736 10582856.1735714 10368510.1979479 9995703.38768834 10173221.4165839 10319907.8385015 4910399.67217656 4784896.29248815 5006436.52304591 4971321.94856347 5075061.9696859 5246116.34981017 2371725.95388906 2359335.20198926 2364687.25281138 2466280.09641667 2508124.67181119 2554435.29418908 4486118.39898148 4434476.4003954 4434483.37547367
NEG_6036 2.824 293.12463 Glutamylphenylalanine [M-H]- C14H18N2O5 XHHOHZPNYFQJKL-UHFFFAOYSA-N NC(CCC(=O)NC(CC1=CC=CC=C1)C(O)=O)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.817 33885.6354802912 46415.4331542896 36182.160057196 37931.9079757621 34214.6450274733 39035.9143961722 134881.264488036 58139.0639159552 128566.700043105 60876.9851386559 180588.858795753 175133.222668346 136479.96444687 141312.478210675 131319.782458795 143508.45294399 132571.778790556 135136.93269496 221304.529044077 205909.493439556 213964.645112397 217751.748709123 243760.64315792 225045.698625831 145726.370954192 144270.146970295 144270.704804599
NEG_6058 8.072 293.17664 Gingerol [M-H]- C17H26O4 NLDDIKRKFXEWBK-AWEZNQCLSA-N CCCCC[C@H](O)CC(=O)CCC1=CC(=C(O)C=C1)OC Benzenoids Phenols Methoxyphenols 0.89 2979311.42841402 3121517.62457147 4399148.36257425 3050858.30223562 3024673.49147206 2999940.86049713 4462049.88601649 4418827.80620376 4250947.25950952 4403300.48485477 4438148.92559349 4465014.47976919 3135498.91081883 3136263.32658694 3114685.2926083 3176046.91208841 4432880.64903627 3147692.24264072 2816009.01351517 2831970.01640631 2845459.02241728 2855075.8232014 4126241.31778667 2826036.8206877 3540801.06146835 3608131.76981969 3540588.03262648
NEG_6064 10.691 293.17902 Hydron;tetradecyl sulfate [M-H]- C14H30O4S URLJMZWTXZTZRR-UHFFFAOYSA-N CCCCCCCCCCCCCCO[S](O)(=O)=O Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters 0.914 1540853.01324967 1577625.95793983 1570259.34101111 1644632.08637848 1630248.16050185 1651973.17783269 2228748.20475594 2244106.46555347 2246415.77678697 2324511.86505026 2315645.60485847 2373936.3616987 1896747.62753833 1891643.97069938 1941384.38448459 2005403.30222322 2053163.64989165 2045975.22008919 1916363.18792969 1878316.40580752 1883484.42198289 1930933.92446102 2016338.9641759 2003428.90786102 1641701.00015062 1650672.8751662 1638126.36065386
NEG_6066 12.922 293.20966 8-hydroxyoctadeca-9,12,15-trienoic acid [M-H]- C18H30O3 NFIYYIXFARWVBH-UHFFFAOYSA-N O=C(O)CCCCCCC(O)C=CCC=CCC=CCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.797 22938.1578118832 14740.1276840856 23235.1595567886 16636.1266139003 20107.8456602407 13791.3429141719 68033.738035003 80035.20818046 76136.2863763075 68635.8266697636 73742.4259560016 79578.6418619717 27869.4561129428 18803.4917552335 21898.6184599206 18996.3887752518 16771.2120361711 14728.8137281178 38875.9424510402 43634.5476241442 41479.1301599355 42925.5636604952 42314.102317114 43987.6995885348 34220.4361441677 34227.1525487717 34840.5180121698
NEG_6080 10.47 293.21286 14-(3-Ethyloxiran-2-YL)tetradeca-9,12-dienoic acid [M-H]- C18H30O3 HKSDVVJONLXYKL-UHFFFAOYSA-N CCC1OC1CC=CCC=CCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.806 21644.0237195057 15514.4973395066 12429.7490888599 11952.3330369136 11970.0673290627 12975.4568884341 1530369.20869875 1607733.28968058 1616880.11152198 1692781.06466095 1695341.19986381 1721715.55127044 48008.0698230357 47284.3348430114 50401.5250525918 52257.3190481647 50366.2968891882 52703.2403565017 42561.35626132 35868.2143840999 32959.1303060574 34795.0760522961 34529.3977596184 33205.0535982029 294258.626562681 294253.577021977 299290.761118957
NEG_6083 9.729 293.21304 9-HOTrE [M-H]1- C18H30O3 RIGGEAZDTKMXSI-CUHSZNQNSA-N CC\\C=C/C/C=C\\C=C\\C(O)CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives 0.977 1637849.06852894 1705729.3408335 1735468.9563734 1762475.13227553 1738685.85393921 1813438.63422169 34291983.9010857 35436444.3811636 35704130.534082 36232686.3376696 35161240.9954876 35430637.4211332 4081198.38735964 4095359.6081148 4196006.79649905 4193021.19904469 4294795.95092465 4297809.01749565 2389330.54385862 2384044.48247071 2427218.38408152 2459248.81765786 2542059.62593484 2489324.32065971 11474232.525858 11567542.0575882 11567582.2606397
NEG_6087 12.234 293.2533 FA 19:2 [M-H]- C19H34O2 BFXHARLBAGKNRH-UHFFFAOYSA-N O=C(O)CCCCCCCC=CCC=CCCCCCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.765 8895.53896620695 8649.44540243016 8535.1044151761 8038.60144715222 8576.89834580632 8920.91274979883 66761.6919252122 67121.1908282058 42567.2695338737 63698.4577980054 54833.8567445344 66788.5359998087 66207.8070635017 64546.2738136361 55113.7383713715 63664.988511209 42701.1272139114 76856.869347961 41282.0140279876 51883.3783462172 46332.5606932408 47295.6778579747 48489.8884443411 60925.9907796317 43608.7326876429 48192.6254275545 43596.3595252151
NEG_61 0.707 73.0291 Propionic acid [M-H]- C3H6O2 XBDQKXXYIPTUBI-UHFFFAOYSA-N CCC(O)=O Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids C00163 0.803 32795.8118903843 31253.0520866947 34098.6399588206 31666.3126957197 36432.3924799114 34282.6662265578 117046.754289992 117391.573228401 123451.246354092 129932.442453793 125311.571027193 124387.510071272 80721.9994542576 81592.6604298211 76298.0621260258 83359.6457739545 71782.1291380717 80583.6827744342 92681.0818724393 82514.3659764318 90019.6222195932 92672.3173305656 89082.4532511689 88618.0731160597 81508.3375287626 81506.0456343878 83399.2059511743
NEG_6194 10.599 295.22543 9-Hydroxy-10E,12Z-octadecadienoic acid [M-H]1- C18H32O3 NPDSHTNEKLQQIJ-ZJHFMPGASA-N CCCCC\\C=C/C=C/C(O)CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives 0.907 60523.6401714517 59774.0171781909 44708.1891812085 64692.8362289844 63735.4722239167 47315.063628453 126808.964853222 212418.575643033 211593.539453112 216038.070535093 224402.8881325 232319.224835718 124734.280595554 126768.569321098 128759.343059163 132961.028894581 135854.636054889 134359.904189863 92957.0296285528 92037.9734859344 94494.888128734 89317.8138254344 93172.9371273988 96475.8087899357 109270.789411796 110263.611796389 109271.072683796
NEG_6195 13.02 295.22568 FA 18:2;O [M-H]- C18H32O3 UKRXAPMQXXXXTD-UHFFFAOYSA-N O=C(O)CCCCCCC(O)C=CCC=CCCCCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.878 9925.75809789523 11758.4321431984 9616.08195408534 7687.54142845053 9482.93010248065 7782.99697506817 28301.7101854396 31538.14997142 31018.7402661581 32441.003550371 31732.2014645944 30733.4875772955 9319.50410399923 9470.34311483367 8519.56068681151 7463.12383907135 8520.49285465193 8321.39638602368 10357.2098887079 12795.6872324275 16040.7516653858 16322.8738258884 17696.6067092381 18448.5479347131 15842.9700087405 15284.2470101221 15285.3828703769
NEG_6204 9.274 295.22742 13-HODE [M-H]- C18H32O3 HNICUWMFWZBIFP-KDFHGORWSA-N CCCCCC(/C=C/C=C/CCCCCCCC(=O)O)O 0.712 212.228618660465 251.538906759028 1742.98001161131 295.330986755246 289.969234066623 360.526146699649 1152.97891952537 190.087144136514 457.869976335944 1493.01044864599 1218.19282381557 1548.70812062819 414.305712136406 387.967747648246 450.279595269147 685.915324753018 370.693266292676 791.891557168552 6684.80182581586 7071.19059763902 6421.17976454911 7457.80055539134 7249.78886281118 6329.0343936449 2633.02347015127 1816.31737018402 2643.93051213228
NEG_6213 12.628 295.2626 FA 19:1 [M-H]- C19H36O2 YOKHLRHWEXTWJR-UHFFFAOYSA-N O=C(O)CCCCCCCC=CCCCCCCCCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.793 31834.4236487252 31015.9060780388 31601.2581745052 32534.6099239934 34671.0959648583 33729.2143025666 86372.7551611376 86483.9156576832 90525.2282386601 91584.5413573036 87465.0490111187 92838.676817796 105137.316019131 111192.800766293 106723.872051721 109452.166608354 119087.051919157 118008.886118618 74442.3716451913 76917.2935738477 122134.604385493 76861.533297314 87023.0419833552 81809.1645534827 105540.946057643 104967.799373646 104966.289279745
NEG_6268 5.923 297.07635 3-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one [M-H]- C17H14O5 IFHXSMSQHPVVSF-UHFFFAOYSA-N COC1=CC=C(C=C1)C2=C(O)C(=O)C3=C(O2)C=C(OC)C=C3 Phenylpropanoids and polyketides Flavonoids Flavones 0.751 8346.5999621857 8096.69244670271 8304.66605955338 7984.38917085889 7791.9874136657 8457.35739222496 700.928370651012 275.102282489282 466.499384880874 587.244108760529 372.318654469651 723.288209565744 522.614368846032 718.344822534264 627.428278777937 245.847341470446 705.934238689275 754.792893318565 1132.90695651111 1212.73769085531 1085.5195688889 1283.60384815921 1622.59046113755 1075.69685662271 1897.20068752882 2056.49649437067 1897.94907449812
NEG_6292 9.788 297.14981 4-(Decan-4-yl)benzenesulfonic acid [M-H]- C16H26O3S NANHIUZYPFDGJS-UHFFFAOYSA-N CCCCCCC(CCC)C1=CC=C(C=C1)[S](O)(=O)=O Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives 0.858 90375.9303532647 104321.333281132 101072.053243857 93803.5444367986 103547.934607037 92534.8181321992 148680.357253053 148167.717905687 130911.791459681 152912.631831412 152753.900968787 159508.683857056 60783.9555977607 53992.0717670756 54630.6347116753 62649.2827717958 63998.261863517 56593.5017331664 71458.35726383 67500.5248911026 71066.3104609543 70643.7540434657 80464.4623656949 69198.1794479788 94066.4790597601 94290.0385158285 92908.6712745745
NEG_6307 10.413 297.24088 12-Hydroxyoctadec-9-enoic acid [M-H]- C18H34O3 WBHHMMIMDMUBKC-UHFFFAOYSA-N CCCCCCC(O)CC=CCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.77 22701.2773376214 35727.6253024671 22419.2923214471 24246.6696490982 22822.2233961569 25089.6374202307 45185.6728955929 43724.4627098206 40695.7083606104 43545.7274955949 44482.7194934612 45472.1134620405 24317.1079371578 24476.9295709798 25835.2818097785 41647.5867903319 29551.1863993629 46721.2959235306 22321.8717597415 22527.3949271562 21888.6729932269 24004.1492414467 26656.8054695265 22507.5919546404 21327.5532594663 19345.2963159416 20280.9999732564
NEG_6314 10.801 297.24277 2-Methyl-4-oxo-heptadecanoic acid [M-H]- C18H34O3 FYKXUGIGKHKTDH-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)CC(C)C(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.807 108713.677537515 105902.359039887 125202.452289026 116601.3892002 120846.917419717 126804.352371748 47577.7066960028 45406.9207049833 98465.5061231998 117280.7632305 35999.6474743374 95947.5354108731 116385.079133748 106357.449210571 58405.7883069675 45263.3746512666 69766.5957142048 117576.570620814 112727.015381535 106306.450131237 105842.248843997 106287.708431484 115107.583047454 105543.335588166 91527.3008036909 61511.751739765 91426.3821993495
NEG_6316 10.685 297.24295 9,10-Epoxystearic acid [M-H]- C18H34O3 IMYZYCNQZDBZBQ-UHFFFAOYSA-N CCCCCCCCC1OC1CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives C19620 0.894 137335.622251757 137207.774492611 147956.930374001 141305.95284969 136867.750912174 131499.592355189 129653.924570097 161581.979980982 129467.574735487 140253.135344635 137752.596301966 137507.815888581 134347.988724378 132848.613500698 125737.403694678 132171.739091544 136732.67664923 126597.757806364 121456.061255386 117620.680429547 115118.300146033 116101.75893918 129265.454401468 116600.390166848 131892.74155178 139581.473311316 139591.700809031
NEG_6322 13.115 297.28018 FA 19:0 [M-H]- C19H38O2 ISYWECDDZWTKFF-UHFFFAOYSA-N O=C(O)CCCCCCCCCCCCCCCCCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.887 24493.8741441963 23631.6135735901 22961.662367656 22031.9546897256 25031.0637489047 24307.4914179772 22691.7824043208 25274.4202348776 21994.9680680661 22421.8859672965 22275.0224297823 23154.4605877524 100293.988238408 97806.1077379883 95579.8316020078 93849.9488919003 97658.1045432027 104115.287602185 221031.386054506 211701.821674241 215838.142613493 222188.693446479 231740.719160083 225341.250143133 116122.299142039 118921.549254856 116076.004811562
NEG_6385 4.055 299.01492 Demethylwedelolactone [M-H]- C15H8O7 LUTYTNLPIUCKBJ-UHFFFAOYSA-N C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O 0.73 421.753497603513 322.46718020465 333.132250767721 358.188489490033 460.841123259393 241.690234656842 9473.9808361489 10288.9756024722 9452.67705468049 11210.5858403626 9894.4854328532 10138.2399363709 22204.6791900311 21491.5211274769 22612.2077512917 16681.7625055559 22922.2940724033 21848.3123186151 17225.0276767503 17843.5958473057 17872.9910162012 18960.0683756571 18708.5752205025 17689.6181783069 12059.311715841 13076.1616932819 12044.1838971965
NEG_6410 7.805 299.05359 Kaempferide [M-H]- C16H12O6 SQFSKOYWJBQGKQ-UHFFFAOYSA-N COC1=CC=C(C=C1)C2=C(O)C(=O)C3=C(O2)C=C(O)C=C3O Phenylpropanoids and polyketides Flavonoids Flavones C10098 0.776 3124.40952607869 2696.68210313127 2466.14740041413 944.959001938042 1063.75424762157 1951.87042003902 8724.09937640532 8783.23571916374 8565.6265462345 9421.10038946018 9592.44569560399 9302.48962552947 96548.3128127357 98528.769675878 99849.3788630446 98868.1297003867 103411.929732887 101303.469259922 14963.1227321756 14161.6595901861 14146.3027990644 16217.910880617 14622.3126813534 15593.2348819307 39413.2152837012 38785.7706731195 38761.4864893185
NEG_6411 6.895 299.05499 Diosmetin [M-H]- C16H12O6 MBNGWHIJMBWFHU-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(O)C=C3O Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids C10038 0.907 27496.3458585797 23394.3476274847 18373.723978489 17178.9231892826 16926.4383452325 17664.5933341688 738689.82961371 736819.133075961 728826.178527011 715648.130626988 715360.192808431 718436.756861075 36911.7426792551 40074.1181736925 37635.9532474194 36688.4580376455 38365.8632615143 38121.9062516487 13644.8201450795 11448.0109536187 9292.55372522428 9528.08314809706 10521.4685397647 9856.3664214321 265283.67365864 262077.82844123 262065.527680782
NEG_6412 9.809 299.05499 Tectorigenin [M-H]- C16H12O6 OBBCRPUNCUPUOS-UHFFFAOYSA-N COC1=C(O)C=C2OC=C(C(=O)C2=C1O)C3=CC=C(O)C=C3 Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes C10534 0.717 2455.58903244561 592.259089987613 1455.17852779917 221.269050723247 566.83886005377 551.036416613159 21730.2972448535 4516.75808523868 6779.78131919756 4441.41784566402 3016.12578517975 4311.67755527904 895.996359320789 589.739787683791 1119.7382104366 1095.91473355474 1451.19426562933 1163.9603064561 160081.558243714 155576.085446096 156764.450389482 154053.584504365 146484.738338005 158363.347683543 46225.8010521846 47624.665081302 46219.9334441404
NEG_6414 7.623 299.05533 Chrysoeriol [M-H]- C16H12O6 SCZVLDHREVKTSH-UHFFFAOYSA-N COC1=CC(=CC=C1O)C2=CC(=O)C3=C(O2)C=C(O)C=C3O Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids C04293 0.931 4494.97970549239 3669.89021366397 2888.58186661618 2541.17396853942 2378.18921610225 3046.29791705686 196976.102500765 209658.766943414 204894.102610251 203216.784564656 196821.795216002 199446.993122067 6132.32975454415 6208.95423049488 6514.51197658072 6237.68575741437 6714.42644642184 6820.09311534871 7028.11597906647 5660.38194363504 5284.60946348741 5083.27373867851 5299.91638164558 5133.741878539 53155.5714928709 51960.8910960496 53156.6134976585
NEG_6418 6.105 299.05646 Fallacinol [M-H]- C16H12O6 WJXSYUJKJSOJOG-UHFFFAOYSA-N COC1=CC(=C2C(=O)C3=C(O)C=C(CO)C=C3C(=O)C2=C1)O Benzenoids Anthracenes Anthraquinones 0.795 10716.3704070491 12932.5322468323 16256.1439498201 19278.0199538253 20251.2195078996 26499.3090747512 183.816967662489 349.022890052961 237.087469137428 251.167365885439 120.004313165133 211.371859201082 1391.85368271147 955.902427882115 1914.73486034729 712.373979164729 100 1125.18937152058 96.4637024904261 1887.07349853571 23.635007463507 144.847443031029 84.5187309376463 160.259126460936 216.654431449182 226.2552480548 419.467512201133
NEG_645 0.806 130.08755 l-Isoleucine [M-H]- C6H13NO2 AGPKZVBTJJNPAG-WHFBIAKZSA-N CCC(C)C(N)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C00407 0.89 151151.482413541 149374.990532608 146376.609482673 151088.28559267 148534.377168154 153284.302111838 135666.037288626 124979.469769085 127206.519918642 132217.040916401 125240.365613602 123170.74841831 600620.223590225 588690.310721433 587213.244143057 580060.369974452 585500.612695243 601747.868876923 510987.598422623 494210.637461883 504916.266254449 509537.261532902 517303.996118358 513488.878468417 317150.613646478 307153.044059174 319794.175038855
NEG_6450 11.173 299.20172 Dehydroabietic acid [M-H]- NFWKVWVWBFBAOV-UHFFFAOYSA-N CC(C)C1=CC2=C(C=C1)C3(C)CCCC(C)(C3CC2)C(O)=O Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.73 55024.4640543305 56592.6038069709 61637.0753947772 53590.9589155398 60702.4100698322 56062.3176478368 12441.2457401483 12291.8644729139 12059.1064497935 12475.4541825481 11771.6542875737 13579.8678977247 11215.7180217036 13128.3550020964 12249.9055060528 11775.6928539639 12584.7040172719 12953.0647069334 11979.0009672331 12298.3665373327 12977.1214226121 12489.9620022517 13715.5466649962 12370.879206757 26158.094742681 26158.1655875045 26122.3578330892
NEG_6454 10.244 299.22095 Roccellic acid [M-H]- C17H32O4 CADNMISJDLVPCK-LSDHHAIUSA-N CCCCCCCCCCCCC(C(C)C(O)=O)C(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.756 3948.18524505667 4244.00542963523 4774.18965832321 4239.7392532241 3381.13129643804 4482.89228735363 3953.57714020239 4309.498526863 4028.64496215212 3896.76727202492 4000.98394074321 3940.21760569064 4775.09234803139 4958.73861044126 4737.31982537004 4828.55624966967 5679.42823740921 4233.15209250673 4759.34951145287 3436.76657478375 3519.24635985007 3567.25582454037 4110.17050777368 3564.27460802305 3676.70764061334 3676.33863900086 3924.69908468471
NEG_6464 11.902 299.25882 (R)-2-Hydroxystearic acid [M-H]- C18H36O3 KIHBGTRZFAVZRV-QGZVFWFLSA-N CCCCCCCCCCCCCCCC[C@H](C(=O)O)O 0.859 2625989.68556309 2813790.07226661 2741251.85389747 2733424.41497488 2851755.21862716 2931937.97088083 2575016.04705545 2284289.34397595 2154135.32969878 2165033.20783572 2104143.18806599 2152064.11601058 4395905.58848083 4575874.4685668 4790934.88246435 4817685.30864001 4980229.84880585 4908691.67873611 3696630.13778251 3999672.5856774 3834781.7286974 3809421.42211196 4121783.84716142 4186432.5145715 3353809.24717629 3298464.25805952 3353862.60252404
NEG_6551 6.154 300.99792 Ellagic acid [M-H]- AFSDNFLWKVMVRB-UHFFFAOYSA-N OC1=CC2=C3C(=C1O)OC(=O)C4=CC(=C(O)C(=C34)OC2=O)O Phenylpropanoids and polyketides Tannins Hydrolyzable tannins C10788 0.927 165206.513408276 268336.42875541 117176.258369954 96533.5821827556 81430.8428253076 111564.515650097 1725760.84902017 2161912.72375758 2628722.53472236 1375599.22485648 2907451.75936882 2949067.12866668 2121288.05176875 2823245.10570509 3374624.28976023 3443240.15491657 3711166.93215179 4048174.00846807 257574.133606703 268143.703351611 421568.501623361 281755.520566153 275334.103095392 957778.122263972 1312158.92858449 1362170.06569619 1359380.32037521
NEG_657 1.485 131.03326 Hydron;pentanedioate [M-H]- C5H8O4 JFCQEDHGNNZCLN-UHFFFAOYSA-N OC(=O)CCCC(O)=O Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives 0.854 11577.1859729722 12372.2524336343 13407.7451133875 15445.3711437152 15725.5738411275 16795.6107871294 12228.1025568012 12746.066283208 13592.5146348596 14291.6237188734 12370.1207826345 12190.5338695714 42176.8826864154 40932.9718493069 39349.3599410723 40080.3864332891 44972.3552274046 34431.8137485179 6584.45392760896 6844.96450277091 7701.14626423058 7815.27665186211 5892.67115773245 7842.89610721595 19851.9999885261 19214.0188033426 20153.3935623299
NEG_6579 5.941 301.03067 Tricetin [M-H]- C15H10O7 ARSRJFRKVXALTF-UHFFFAOYSA-N OC1=CC2=C(C(=C1)O)C(=O)C=C(O2)C3=CC(=C(O)C(=C3)O)O Phenylpropanoids and polyketides Flavonoids Flavones C10192 0.911 83772.3331357531 70209.2906811378 68746.9053469936 69849.2896856152 73779.5372251722 75437.7443729283 1825091.03908548 1992514.14800809 1828104.9528445 1840316.99363242 1651296.30984394 1752261.2392983 9306.80983736664 5203.94634556777 3736.14266434742 3063.77683548634 4388.71078758106 2423.49561016148 35951.9308807439 27787.7154771118 29019.1593658644 25315.4211910616 22690.9410465318 22640.5371830941 615453.780329792 617269.322614277 590785.398933764
NEG_658 0.892 131.0351 Methylsuccinic acid [M-H]- C5H8O4 WXUAQHNMJWJLTG-UHFFFAOYSA-N CC(CC(O)=O)C(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C08645 0.793 9344.47694736941 9478.45288227828 8567.89755457161 9706.79823781199 7910.78398571064 10913.7490903236 6472.10105063675 8714.97125274466 7988.71787340258 7804.7785034489 8432.78727769267 8609.2956355068 29236.442979896 27056.7410468884 32125.1779860367 31304.8779255225 21332.9231947067 38509.8834002916 7343.79803491282 9432.23264342773 8155.50807368187 7267.04012617614 1506.40002522814 7577.83237829638 12442.532059638 10814.3102314714 12432.2599332713
NEG_6580 6.254 301.03226 Quercetin [M-H]- C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N OC1=CC2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC(=C(O)C=C3)O)O Phenylpropanoids and polyketides Flavonoids Flavones C00389 0.964 174988.220092488 173987.023310133 173388.81134694 177722.744125897 178270.204557192 186439.274707205 536900.297084513 473598.877693503 450640.146595406 424171.061487611 431824.021065358 395345.270678014 291284.055660863 314230.254577078 266561.364007741 269049.629594266 300740.746190357 266396.124458726 356842.392077569 373895.158926817 388801.771905774 387339.046500599 393387.031323907 353597.083207406 345010.510829409 345125.658539674 337765.665729095
NEG_659 0.632 131.0462 Asparagine [M-H]- C4H8N2O3 DCXYFEDJOCDNAF-REOHCLBHSA-N NC(CC(O)=N)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C00152 0.759 64619.9048045007 66795.7129138928 63232.1221775615 68980.8754469419 63036.4302422184 68201.0575122091 292585.765525473 270322.18089847 268960.896919596 279249.063361881 284387.340060242 270996.071660685 714893.613627523 699126.763970348 668717.80909523 687700.932177775 688536.442130874 687856.757522847 448878.930636082 435524.93094689 435266.154519959 430065.565494451 462325.461739372 453440.181802864 370049.702996281 367310.961907816 369738.784497891
NEG_6597 6.462 301.06982 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one [M-H]- C16H14O6 FTODBIPDTXRIGS-UHFFFAOYSA-N COC1=CC(=CC=C1O)C2CC(=O)C3=C(O2)C=C(O)C=C3O Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 0.834 118170.264292816 129649.154210889 117474.920319996 123766.276591241 125856.895234079 136080.110044122 4159.68173346572 3805.83616419064 3771.89289716486 2305.9261138845 2403.84988077565 2264.91431907592 259185.856036424 234526.931325271 246529.146269001 241219.971254619 228473.690127321 179474.848619823 46935.3670069462 46994.6869866394 51368.4087813197 47620.3097621588 53620.0621882705 48292.990505708 93309.1110715819 93358.2484813406 88969.5856529221
NEG_6621 9.378 301.17972 2-Methoxyestrone [M-C6H10O4-H]- C19H24O3 WHEUWNKSCXYKBU-QPWUGHHJSA-N COC1=CC2=C(CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)C=C1O Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids C05299 0.771 296.024135572162 292.376175683701 536.971676582879 353.794326702601 231.649883180752 328.496288679486 9514.82651997657 8807.33629798813 9059.53564489256 9044.08789548559 8922.67995800225 9029.42629619686 2782.6866658101 2598.88170155517 2640.91831467208 2637.68748239607 3128.88342380798 2530.18799152673 1737.20893095965 277.802808068983 1875.44160411847 242.890361169195 1724.65371214182 1703.22617598666 3413.25951917394 3413.48611207345 3270.96003716168
NEG_6628 10.605 301.21558 Abietic acid [M-H]- C20H30O2 RSWGJHLUYNHPMX-ONCXSQPRSA-N CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C(O)=O)C2CC1 Lipids and lipid-like molecules Prenol lipids Diterpenoids C06087 0.738 24625.3360989331 24159.8512472683 25344.8285310405 26317.9303492059 27473.9065626946 29004.5159731532 345.93778106296 270.963795664251 257.417437449611 279.312502306505 113.98001229334 201.839860481136 423.012562345033 490.278766551345 241.103273536383 483.20400065326 326.54169953579 311.858930282226 276.748504286201 304.127329949589 277.739604549558 336.412540325448 136.48646159595 351.110146536751 5377.00000096943 5401.34201033835 5326.46431305811
NEG_670 0.603 132.03008 Aspartic acid [M-H]- C4H7NO4 CKLJMWTZIZZHCS-REOHCLBHSA-N NC(CC(O)=O)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C00049 0.884 55053.6288188442 50864.582655817 56347.1145754229 61056.7159552165 51820.5432545506 53388.1189130692 362606.208544915 351494.728815012 349691.307049398 357806.722006464 344984.929899826 351151.451622306 227622.26303007 213618.931950071 216875.179748771 220532.791793183 226956.832928257 219412.743424425 133301.053619174 134775.091614494 134555.431546221 132641.094969745 143255.100656725 138217.955280361 190380.7465779 189172.263082177 190599.895392721
NEG_6730 4.805 303.05124 Dihydroquercetin [M-H]- C15H12O7 CXQWRCVTCMQVQX-UHFFFAOYSA-N OC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(O)C=C3)O Phenylpropanoids and polyketides Flavonoids Flavans 0.866 104029.982073945 107122.034972368 107252.256479293 108847.918152589 105695.478196411 110382.017132907 53913.5070626104 61616.4882974633 49456.4530342344 65045.0214615993 81710.5357017549 55753.7499292332 78492.6884837397 77233.0285947078 73671.4300676225 74400.0923434149 74485.5249169735 75706.298294791 112141.735265214 127051.830897571 119069.435074949 120753.075650454 125169.369589016 129704.738402993 67301.2173946044 70113.1104950715 67304.8273150238
NEG_6770 6.32 303.21448 Aleuritic acid [M-H]- C16H32O5 MEHUJCGAYMDLEL-CABCVRRESA-N C(CCC[C@H]([C@H](CCCCCCO)O)O)CCCC(=O)O 0.752 30.081800960709 26.153491064962 21.1985363738385 10.1328969055894 21.3633088058902 10.2135898599317 19273.0712007779 19117.3459829505 18319.0309505276 17619.2774280621 18467.679955476 16727.0648584616 1366.75903042244 1432.44381344382 1321.4736774907 1841.67716925839 1765.70448145442 1777.56309884266 313.922730039959 332.343076739124 447.950574365493 370.391379565858 297.144266678509 293.112311797887 5416.94374267285 5169.90179164977 5417.05993181457
NEG_6776 11.864 303.23102 Arachidonic acid [M-H]- C20H32O2 YZXBAPSDXZZRGB-DOFZRALJSA-N CCCCC\\C=C/C/C=C\\C\\C=C/C/C=C\\CCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C00219 0.913 231082.525358214 252712.162823692 263332.161259543 270619.950234825 280775.775274752 293984.123141319 180504.109245975 194180.389963368 191476.651720726 196082.136952221 197998.218206293 192142.986012922 147699.49582916 147535.70287426 142454.165979791 138072.906110632 137960.460247613 142474.789180381 381600.902569686 386786.700493519 408789.911280638 399650.850955625 440909.562885571 421563.585917465 232899.775829164 235124.828825835 232899.520620149
NEG_6846 1.788 305.06458 Epigallocatechin [M-H]- C15H14O7 XMOCLSLCDHWDHP-IUODEOHRSA-N OC1CC2=C(OC1C3=CC(=C(O)C(=C3)O)O)C=C(O)C=C2O Phenylpropanoids and polyketides Flavonoids Flavans C12136 0.939 158734.900859924 164443.00407744 156624.038851822 158647.642381247 156068.879034748 171163.224586251 2042.44145010859 2168.26432017221 1433.92385486433 2149.41879911114 2211.42093425985 2712.83611479648 7936.08906263544 8793.38142062531 7832.24744413135 7355.13475624452 9337.77958889302 8800.83798673458 190297.272347515 185905.999433619 198589.930428207 194802.65387395 201968.087378964 189188.595400681 76517.1323031871 76516.927310884 75992.3161887648
NEG_6849 3.814 305.06604 (-)-Gallocatechin [M-H]- C15H14O7 XMOCLSLCDHWDHP-DOMZBBRYSA-N O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C3=CC(=C(O)C(=C3)O)O Phenylpropanoids and polyketides Flavonoids Flavans 0.736 100225.50433394 97499.1925109538 95791.0443236236 98580.9984780313 104161.63386463 100661.169193356 1931.13259599471 1809.24572942281 3396.33431667206 2479.80356191171 2440.07925320131 2123.94528783866 6279.78662452441 6924.48065189232 6531.27247865581 6280.63837301375 5301.68412267236 6583.82132872492 3428.61654881513 3616.66777104202 3312.79290214804 3790.07408369773 3474.35309988822 16419.55673254 28460.6838298749 28459.223342847 27094.4085396511
NEG_6897 11.619 305.24432 FA 20:3 [M-H]- C20H34O2 AHANXAKGNAKFSK-UHFFFAOYSA-N O=C(O)CCCCCCCCCC=CCC=CCC=CCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.822 401.202204827101 538.568123842948 662.317964840488 517.264977622973 307.050290209546 279.404357881464 33260.950384574 35959.38163662 20221.262570598 21378.3003678093 21211.0676416564 23839.7789158213 1197.83847605259 830.972687103987 1510.36622147112 1244.94658641538 1789.17879235246 1098.47005671827 887.726488243729 1239.61490220256 1083.00770719594 1162.09000955912 750.798857326531 489.202146866304 6498.4104068798 7340.29608895875 7090.00000991495
NEG_6996 8.002 307.18994 16-Hydroxy-9-oxooctadeca-10,12,14-trienoic acid [M-H]- C18H28O4 KLFMLBSZQZVKDC-UHFFFAOYSA-N CCC(O)C=CC=CC=CC(=O)CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives 0.796 21640.6362137031 21354.9876476701 23566.2678258897 22200.1935301481 22993.0412918491 23797.3094451886 192140.489226264 188684.876301455 189594.902434516 195708.872239541 197702.438575212 197220.863430907 27948.2355248869 29405.838382833 28799.0078153419 27632.9967715326 30332.813628833 31723.5190400049 28666.1636334789 27510.8790852194 27939.3063181762 27985.7024549757 30565.9320133785 29574.3737645992 57368.5454464852 56822.5517573898 56820.9468587126
NEG_70 0.656 75.00912 2-Oxonioacetate [M-H]- C2H4O3 AEMRFAOFKBGASW-UHFFFAOYSA-N OCC(O)=O Organic acids and derivatives Hydroxy acids and derivatives Alpha hydroxy acids and derivatives 0.72 47624.3100786724 51655.0129351525 48903.5961189446 49745.5388339484 47325.0187127151 51968.5444531536 78542.8226439866 80968.8315258207 81591.0763812645 81058.3036117857 78965.0152642581 78392.2261054049 145578.943347316 142252.950686007 137379.416860511 145834.4315352 142921.559137258 140140.802576866 124145.213044076 121769.163188151 117403.679052733 120804.867345981 120886.485582194 120713.256878113 93587.839560225 93816.0494131851 93815.3423800648
NEG_701 3.8 133.01439 D-Malate [M-H]- C4H6O5 BJEPYKJPYRNKOW-UWTATZPHSA-N OC(CC(O)=O)C(O)=O Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives C00497 0.702 13159.3676004787 32362.6035753027 21538.6290938005 13970.1460300881 31552.5034684851 14358.9983666975 15476.054519597 19233.7843093488 5797.82237771197 18309.0789894006 21089.9857192106 51812.4109713328 14265.9956591848 30200.3946794004 29637.948647993 10337.5613087661 10320.09353227 11943.5199661982 17946.5300021894 21907.2744833614 7717.43350744257 9278.06235252757 15675.5561567504 4158.77728274767 16928.3690736483 22142.6401446111 22065.2272445546
NEG_702 0.687 133.0145 L-Malic acid [M-H]- C4H6O5 BJEPYKJPYRNKOW-REOHCLBHSA-N O[C@@H](CC(O)=O)C(O)=O Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives C00149 0.899 4015099.51854587 4041608.63850072 4232418.95238077 4014069.90410968 4261939.12612132 4396794.95977046 4092442.83231826 3955632.57590663 4085277.09080142 3485306.96290149 3421130.88163917 3453395.83024917 1885242.35109256 1958019.10057864 1890606.633145 1891122.87305787 1730444.96526293 1960430.4022769 1733458.94258616 1708582.02867784 1596126.90769574 1728928.02065468 1789651.99354117 1759177.09122014 3068363.31889139 3213429.54864528 3068468.62329781
NEG_7026 12.513 307.26559 FA 20:2 [M-H]- C20H36O2 XSXIVVZCUAHUJO-UHFFFAOYSA-N O=C(O)CCCCCCCCCC=CCC=CCCCCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.861 206477.181304598 219891.605443301 212256.227442216 215884.200550231 209531.89100004 216238.4018668 210350.731772262 219940.480416571 228489.809195257 241726.456066878 239638.00336083 238868.386887764 496330.655458878 504540.468826261 538792.747120059 550625.54469894 539990.605715626 543593.578179974 664320.597791947 749965.490395514 683406.030341313 756901.637802935 724704.394226202 754783.811653077 480480.803416943 480472.111108434 472907.602494335
NEG_7118 9.916 309.17255 2-Dodecoxyethyl hydrogen sulfate [M-H]- C14H30O5S QTDIEDOANJISNP-UHFFFAOYSA-N CCCCCCCCCCCCOCCO[S](O)(=O)=O Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters 0.873 7444.79488979792 7914.59624789782 7952.91724446917 8287.55835389955 7999.39611219642 7464.64958366812 10453.4421020075 10345.5253954188 11069.5843806062 10711.8297994555 10605.1118299913 10645.5332788218 8957.13799031269 8799.721558056 8783.97936436349 9357.41796726064 9541.66920869872 9561.34339173579 8660.31904408285 8923.75225571785 8662.14085089845 8136.5431520641 8193.4161030605 8519.83398743918 7670.52325244739 7196.8888568357 7667.63391052123
NEG_7124 9.746 309.20435 12-Hydroperoxyoctadeca-9,13,15-trienoic acid [M-H]- C18H30O4 FLJRXICXLUZYBE-UHFFFAOYSA-N CCC=CC=CC(CC=CCCCCCCCC(O)=O)OO Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives 0.864 107058.524293531 108999.613983382 114282.406139567 114375.841555749 117115.177922632 116944.862336345 377338.111253458 405578.755168254 391433.532823794 387858.659167697 381299.121322382 388128.796396634 77588.9769915615 79538.2124247944 82069.4012936218 80067.6263829365 83733.3832133632 86469.8084532811 74253.779439364 75762.8403381489 73309.5537046916 76464.9939827063 82729.8354344431 80071.1018355019 159484.627296358 161624.367583585 159484.585014068
NEG_7128 7.774 309.2048 9-Hydroperoxy-, (Z,Z,Z)-10,12,15-octadecatrienoic acid [M-H]- C18H30O4 RWKJTIHNYSIIHW-UHFFFAOYSA-N CCC=CCC=CC=CC(CCCCCCCC(O)=O)OO Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives 0.792 12621.6864421428 13532.8189658625 13844.521122267 14427.5373014849 14829.4228916332 14608.0365458911 91881.2856625515 88481.5560697652 91891.3108198038 98714.7943129584 95304.0309156672 93548.0214395803 32549.9360481372 29705.1533697761 30257.0104989291 32505.8560184621 32809.2795834525 32646.5741565152 20624.1295589628 20120.7838123319 21105.4775735867 21129.2034337985 22301.8091386316 21450.1577195868 32667.4869018113 33038.8695881891 33038.6590867745
NEG_713 4.44 134.03664 Hydroxybenzotriazole [M-H]- C6H5N3O JMTMSDXUXJISAY-UHFFFAOYSA-N OC1=CC=CC2=N[NH]N=C12 Organoheterocyclic compounds Benzotriazoles 0.731 530.281401895222 524.000545331024 276.491910777841 582.884158168213 593.544955801742 266.831372482246 250559.461437937 244123.697555819 244233.071726588 251173.454739943 256019.97533582 253707.014005939 17624.0280295236 18409.5285986738 18415.0563480254 18711.618612015 19284.7326928284 19510.9920190892 14200.7721093315 13533.7373127992 13297.028205595 13700.5355669141 13857.2319276879 13373.4408260515 83547.8093928241 83811.4766622988 83811.2085776741
NEG_7131 8.17 309.20511 9-Oxo-11-(3-pentyloxiran-2-YL)undec-10-enoic acid [M-H]- C18H30O4 RCMABBHQYMBYKV-UHFFFAOYSA-N CCCCCC1OC1C=CC(=O)CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.789 67606.7360041089 69380.3636887109 71074.2107175656 70570.4806780717 73782.0474276177 73362.3242952948 635992.103667267 649850.141934804 664371.247866065 651629.397294403 677363.500939624 678031.728497927 102004.992758926 108024.248258985 106547.12149708 109798.830056345 109696.446032614 112225.519992067 159146.599745615 163569.639028861 166670.890382029 167388.191090258 173848.103097365 176969.182709905 216188.300799701 216197.528746299 215024.141381094
NEG_7148 8.829 309.20755 FA 18:3;2O [M-H]- C18H30O4 VWKNCZXDXPBMJN-UHFFFAOYSA-N O=C(O)CCCCCC(O)C(O)C=CCC=CCC=CCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.858 967162.146194263 982152.275607637 1019598.20956196 1018803.75642347 1041922.43211978 1050587.09733353 11705999.1707993 11599164.013529 11998727.239034 12143497.9616068 12281936.7064624 12513991.8990433 892647.373173245 876430.733933726 882003.901577304 891027.640866714 911651.029575925 899768.024536571 343701.858380588 337540.984498587 349007.035662757 349979.82908224 352466.793449379 361214.772023474 3118522.13455332 3147698.77755399 3129256.00035413
NEG_7155 12.662 309.27774 FA 20:1 [M-H]- C20H38O2 BITHHVVYSMSWAG-UHFFFAOYSA-N O=C(O)CCCCCCCCCC=CCCCCCCCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.79 8129.53647498554 6758.52487750809 7532.7872277599 7191.04466983876 8104.3281981554 7744.15947999043 1206.92278136075 1051.72276202722 3797.97131115725 3970.77257314624 4085.99324702518 4018.56000327751 6853.69023542103 5734.41477811147 5691.39512721989 4258.31818289229 5033.74560717594 6152.01521592374 2408.86786684803 2795.55213332765 11773.1932204571 3660.60595826288 2148.97456136271 11500.7476817611 7771.31963812108 8182.73960397318 7772.0226597811
NEG_721 0.828 134.04666 Adenine [M-H]- C5H5N5 GFFGJBXGBJISGV-UHFFFAOYSA-N NC1=C2N=CN=C2[NH]C=N1 Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives C00147 0.961 270291.603551046 269852.879280948 260065.261756656 269377.421202792 266644.578898212 274173.403566705 656414.760650969 633849.874691518 649948.275572715 612487.895708692 612005.233818033 604421.661510355 715092.828590277 716792.779260719 763565.817153492 713500.18285148 606541.573291005 789865.629317916 422322.742052514 428317.134228363 440730.628620105 431754.402515468 445243.349788142 446817.988980317 496492.978152839 485646.485792975 496482.374610599
NEG_7248 10.257 311.16885 5-(4-Sulfophenyl)undecane [M-H]- C17H28O3S FERBTPHUEYEGDN-UHFFFAOYSA-N CCCCCCC(CCCC)C1=CC=C(C=C1)[S](O)(=O)=O Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives 0.873 324927.358072762 344955.079770455 354460.678182619 348344.233855254 336620.340945326 407026.948065006 301860.248681139 294695.307519803 309965.712719275 320704.072376453 330554.526503377 324680.30404494 197059.846390018 202480.352059353 206773.528135252 211265.001054583 234583.570485031 210067.786499134 193950.998905751 196888.488986602 187893.384261753 205006.084652161 220810.599119081 201200.787697295 237675.183119337 236886.912182556 237675.112082928
NEG_7264 10.175 311.22031 (9Z,15Z)-12,13-Dihydroxyoctadeca-9,15-dienoate [M-H]- C18H32O4 NMONGVDUESEHOK-UHFFFAOYSA-N CC\C=C/CC(O)C(O)C\C=C/CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.791 24173.8339642806 25817.9719074498 25423.3627909634 27149.9888112905 25480.0221151134 27220.9206682147 44421.2254382006 46628.7113203572 50736.8849114308 47753.7699466341 45780.3721129123 43895.4375841122 33161.3596826708 32686.0598114741 33526.5451335862 33207.934386209 34196.8083079505 35703.4273587881 23372.8849610889 25951.2310180769 22324.2572344741 22008.5609121987 20935.1570072694 22679.2825195021 30002.707843759 28719.1255200406 30005.1901252308
NEG_7270 9.24 311.22192 9-Hydroperoxyoctadeca-10,12-dienoic acid [M-H]- C18H32O4 JGUNZIWGNMQSBM-UHFFFAOYSA-N CCCCCC=CC=CC(CCCCCCCC(O)=O)OO Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives 0.895 1109380.73639762 1144833.76402764 1158565.92835021 1177548.79849714 1179833.87340822 1222556.36455721 1907614.41555066 1924853.06066568 1944733.09173603 1955093.72182068 1998490.15885123 2020561.77685881 625586.146441719 621710.618799397 638465.041620066 649308.305424978 661156.50985244 669812.297433629 238066.037448679 240660.693611184 265721.033712716 428498.054568409 280347.384370954 292313.625487892 895828.391090672 902531.944172882 895819.662180755
NEG_7271 8.599 311.22195 9-HPODE [M-H]- C18H32O4 JGUNZIWGNMQSBM-KPWHUNMNSA-N CCCCCC=C/C=C/C(CCCCCCCC(=O)O)OO 0.728 59762.9564391303 57619.9107080102 60152.2725242948 61921.0499733634 61585.815653192 63347.7972426104 203884.603512628 213500.204652903 204256.778142694 217795.312022081 222640.724104616 218607.951748724 54960.9273707203 56686.2739654539 58527.9800274388 56889.2691760745 57711.7856449234 57454.2743834501 37263.685062776 38394.7511541432 39396.6182321055 40434.8532480729 40679.5734155747 40782.9570140535 82795.1716403302 82803.8993276733 82285.3871928748
NEG_7333 5.725 313.03293 Wedelolactone [M-H]- C16H10O7 XQDCKJKKMFWXGB-UHFFFAOYSA-N COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(O)C=C34)O)O Phenylpropanoids and polyketides Isoflavonoids Coumestans C10541 0.776 2116.09328924105 3241.85625281569 1099.40254093097 2299.60203204026 2403.66887563802 1199.4201097083 6263.37450763206 4161.80569001677 4226.09019949608 3606.26478726079 3715.63902209005 3710.46020985621 43195.915401641 52490.9643122046 31076.559987107 29764.0881395901 47253.8917346906 47781.9322199784 43839.2757092948 52095.664318538 44344.2124021203 45115.8654537037 48613.0024087104 46194.0102927988 14942.5547737401 14935.9021482452 16985.9303114183
NEG_7351 8.168 313.06927 Velutin [M-H]- C17H14O6 ROCUOVBWAWAQFD-UHFFFAOYSA-N COC1=CC2=C(C(=C1)O)C(=O)C=C(O2)C3=CC(=C(O)C=C3)OC Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 0.825 1521.25181983616 1374.20996634843 2208.95739295793 2123.23287099632 1878.5111272569 1145.55304189321 22490.8503268258 20678.7489417771 23105.4772307125 21322.1253773835 23131.4291147468 23464.9503540743 4683.7744505774 5231.41349414504 5575.19674805785 6124.98467832729 5742.41593050812 5157.20489905887 3329.41026023374 3228.97077227721 2679.39485051533 3250.55057351422 2645.28885095582 4161.88065056848 9118.1271767484 8919.75098551748 8907.71412217872
NEG_7352 10.918 313.06927 Pectolinarigenin [M-H]- C17H14O6 GPQLHGCIAUEJQK-UHFFFAOYSA-N COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(O)C(=C3O)OC Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids C17784 0.738 1475.89868793951 1481.89996500593 1511.7989745709 1018.55475296477 1510.23415103274 1218.47334328958 1954.5806538169 1235.82960630704 2310.21574785756 1191.52659940788 2238.42854289911 1656.93764898342 990.307347229315 970.897114214924 1903.48580694769 715.322022637898 813.223058608027 1664.14318504383 13441.1515791952 9474.0416550276 9389.93122260329 12236.1077598446 10121.2113186698 12819.9907462363 3042.22232488874 4048.70387156111 4028.94710898352
NEG_7356 7.514 313.07031 Cirsimaritin [M-H]- C17H14O6 ZIIAJIWLQUVGHB-UHFFFAOYSA-N COC1=CC2=C(C(=C1OC)O)C(=O)C=C(O2)C3=CC=C(O)C=C3 Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids C17785 0.753 1172.12612737041 1376.30298120407 770.670857809062 1106.81283385099 1471.05821690935 702.78209628245 4552.16955687274 1766.32613676438 4377.5711633774 4032.25912221486 4372.49457284725 3703.19614424861 56398.8925047943 58849.0067773567 58600.4389904631 62077.7940607648 60939.0111318998 62702.0024480454 10107.3902514678 8275.20920568892 10365.0309390239 9321.47464228465 8381.1458265747 8832.09103197402 16438.5169512166 16434.5920988398 17403.7307184612
NEG_7363 0.657 313.11078 Flavokawain A [M-H]- C18H18O5 CGIBCVBDFUTMPT-RMKNXTFCSA-N COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)OC)O 0.799 102225.277642408 102992.579565221 99984.0211974768 102400.911193332 103315.416404409 105536.503949231 360435.608219542 322257.322795568 328626.366264904 350523.002996251 331946.636466486 349884.487314251 384117.573123402 368093.273490599 380242.43562345 378998.482265356 373874.344195491 365823.065032043 493435.300103416 499321.771499512 466556.303118074 478679.206740452 505203.15418835 487256.773270889 309196.510010032 310422.319328926 310610.498860484
NEG_7380 8.76 313.18188 1,4a-Dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid [M-H]- C20H26O3 MSWJSDLNPCSSNW-UHFFFAOYSA-N CC(C)C1=CC=C2C(=C1)C(=O)CC3C(C)(CCCC23C)C(O)=O Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.8 46419.5466259737 45093.2882851508 48225.2429479377 49383.0582548931 49987.0608834419 51048.3551073649 38030.9320308669 28386.3491035638 37726.5007429895 40869.8464414332 28658.0240808937 30672.8332843297 6339.07004996129 2347.19824259931 6051.0486002654 2353.14578999582 5745.14442988154 5483.10545890807 1781.61581387296 4441.8883649312 2437.72422799081 1756.5892741631 2326.50013188641 2011.77831665745 14487.2287537707 14486.5171447775 13649.8596426823
NEG_7389 11.598 313.23511 (12Z)-9,10-Dihydroxyoctadec-12-enoic acid [M-H]- C18H34O4 XEBKSQSGNGRGDW-YFHOEESVSA-N CCCCC\\C=C/CC(O)C(O)CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C14828 0.713 14007.7943383979 10537.7965308478 10568.5988781844 10592.1907264315 10251.5168056487 10301.2952572217 15057.0118658229 7461.71414953649 18176.1916847542 15936.4051698188 16628.7118014166 18533.1502634273 12483.8300583978 12092.4619794834 14717.0888756485 12972.7780533433 12098.5707280773 13241.8775613882 11631.1283005217 12740.8962097252 13199.1292998996 14434.2020243629 15894.9772299422 12844.0167062246 15958.4576684392 17027.6631162295 15596.1551656251
NEG_7392 10.834 313.23636 FA 18:1;2O [M-H]- C18H34O4 IPRLELFMTNDNMN-UHFFFAOYSA-N O=C(O)CCCCCC(O)C=CC(O)CCCCCCCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.799 29118.4207371249 22065.1404099144 28632.3986156014 25018.0185158251 22742.5155592405 22953.422854818 22077.6035096256 24345.236403986 23194.3381986676 23905.3512022783 26280.687431869 23839.4471589796 22119.138866474 20537.4542012012 21274.3841943545 22535.615931621 26906.4533891168 22955.5327024083 27096.7184709568 23922.5647556034 23870.2330905888 21411.2906413263 25863.2059971751 25509.8874663907 22471.8355027367 21858.0663595535 22472.6045354387
NEG_7393 9.316 313.23636 12,13-Dihydroxyoctadec-9-enoic acid [M-H]- C18H34O4 CQSLTKIXAJTQGA-UHFFFAOYSA-N CCCCCC(O)C(O)CC=CCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.799 9536.27204854943 12080.1898115639 11382.5958391986 31639.5809579574 37357.6756785648 38054.2873290625 32595.3462770865 37669.7191254572 37650.1823811741 37127.6444456291 37055.4186503632 70794.6945065093 23073.7310729744 25623.2795357092 33400.2642588533 27008.2930050234 34034.8820054089 30301.4361177006 23390.3385814581 23245.4718912673 23716.3991608737 21141.8057243445 26427.3797825821 21893.4420681078 31568.0439272088 25924.1877618832 27722.9345501854
NEG_7394 10.651 313.23672 Octadecanedioic acid [M-H]- C18H34O4 BNJOQKFENDDGSC-UHFFFAOYSA-N OC(=O)CCCCCCCCCCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.794 6546.51131870261 7971.34298563673 8078.30408428893 6168.90553874414 6236.6535300367 9945.98881737399 7916.02216911521 7380.22438003131 10198.6295773148 7892.16671671968 7914.49443966277 10304.8481845487 13951.1728757464 16047.1170900871 15631.9991198755 14853.8583077993 16731.7874629136 16860.4230853259 9612.14125526531 9541.07484274599 10927.8177337963 9530.77654439255 10339.3309109965 9865.27521371059 8612.22659423329 8611.48767504752 9221.69047244081
NEG_742 0.626 135.02879 Threonic acid [M-H]- C4H8O5 JPIJQSOTBSSVTP-GBXIJSLDSA-N OCC(O)C(O)C(O)=O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates C01620 0.79 44288.8796228835 46285.9038860067 49307.0112026822 45709.6168663569 45076.5441347642 50395.5799450028 206278.509935349 216224.743752472 214677.41559408 208527.023644271 209945.409602864 209727.243889419 173204.739815067 167800.879694367 158832.739841583 169810.103750273 164134.5791744 163855.516371606 184004.107710906 181632.194590681 178920.640461305 182163.165164873 185380.596366277 181184.270008373 154376.89032829 156169.998953061 154373.676127847
NEG_7475 5.624 315.01392 Myricetin [M-H]- C15H10O8 IKMDFBPHZNJCSN-UHFFFAOYSA-N OC1=CC2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC(=C(O)C(=C3)O)O)O Phenylpropanoids and polyketides Flavonoids Flavones C10107 0.766 23393.816081147 18709.2407805365 21418.6688986743 17124.6724063809 21110.8616486051 19684.8604616939 774355.522646672 728055.977409016 746611.77444814 724120.159437242 747105.754463686 704388.505417447 24392.2331081375 23384.733526444 25742.5693514596 27496.9970810509 27178.2509996894 22801.3999144747 39184.370771554 32907.8971080193 29784.2786198187 26047.3326149016 28975.0895176609 30135.2618989478 345242.930090558 345263.164668781 342595.601755584
NEG_748 3.291 135.04506 Phenylacetic acid [M-H]- C8H8O2 WLJVXDMOQOGPHL-UHFFFAOYSA-N OC(=O)CC1=CC=CC=C1 Benzenoids Benzene and substituted derivatives C07086 0.764 1002.55968733758 2002.77799254095 1308.21825238233 1290.65134365575 1598.95488865005 1284.67318219146 20807.9509795683 19638.1598203375 22861.7102331847 37646.208806319 22206.1041797474 36970.9616195115 4025.07437561762 3535.04229824257 3728.54456443585 3886.71386109182 2813.77631875532 3279.06912395589 3481.97657783977 3119.80959383477 2144.2904786632 3627.87833277384 3726.70408000927 3752.95609547534 8060.07262010581 8060.6071353571 8173.53062100545
NEG_7488 6.46 315.04865 Methoxyluteolin [M-H]- C16H12O7 FHHSEFRSDKWJKJ-UHFFFAOYSA-N COC1=C(O)C=C2OC(=CC(=O)C2=C1O)C3=CC(=C(O)C=C3)O Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 0.846 6605.00485224126 3138.80468604806 1277.95306825868 3487.24021975671 11732.7724419438 3999.81121624557 228600.793566206 210599.959772485 215367.958832592 195365.822928126 211289.446126092 222260.944361096 6358.89261792282 5360.8871726358 4792.88790816127 6291.69212094867 99360.7501169988 94580.5151337803 9752.72764478112 10853.2195190527 9686.91397493641 9935.65929751838 10108.4618466357 9613.70607469587 86121.9543633735 86126.5551968029 86939.4405198564
NEG_7498 6.877 315.05042 Isorhamnetin [M-H]- C16H12O7 IZQSVPBOUDKVDZ-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C2=C(O)C(=O)C3=C(O2)C=C(O)C=C3O Phenylpropanoids and polyketides Flavonoids Flavones C10084 0.913 18834.7005884348 15299.4315544814 16042.3661267902 14519.5267220281 14317.7874415345 15125.5013557054 62180.5713539934 63789.5012120134 64286.4595530292 56628.2727199063 64102.3250128489 69810.5934049976 138755.921109761 143616.199356896 143969.409076101 152643.220885717 147045.667272977 153273.821122239 103114.264180169 104105.126952799 103910.923663833 104117.388193198 112665.844501705 107624.622339965 75878.9538873777 75878.7825611454 74644.1910217868
NEG_7499 6.558 315.05124 3-O-Methylquercetin [M-H]- C16H12O7 WEPBGSIAWZTEJR-UHFFFAOYSA-N COC1=C(OC2=C(C(=CC(=C2)O)O)C1=O)C3=CC(=C(O)C=C3)O Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids C04443 0.942 22645.3251205707 12199.6543767721 13642.341154219 9113.02882791543 11887.4987132556 8270.2871281634 1748595.02332243 1790229.03517264 1728413.42327797 1746669.54473343 1752656.86348186 1791317.03232196 94604.3924750886 90338.7413895624 86066.9387477789 96973.8554884519 101456.430347352 92110.1557114322 55087.4303337256 49007.6334348581 46502.572565099 44456.2974071616 46977.6943835021 47209.5197224363 584325.00007594 588614.154903542 582311.509648749
NEG_7500 0.8 315.0697 Benzoic acid + 2O, O-Hex [M-H]- C13H16O9 CBTFERBMQQAROP-UHFFFAOYSA-N OCC1OC(OC2=CC=C(O)C(=C2)C(O)=O)C(O)C(O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.83 68302.35188144 69346.3354086947 64698.815178515 68027.8184205782 67617.5776303376 69966.340825889 83038.0481003414 84997.3777150668 86748.1908682932 80081.3188335311 85075.3676117944 84880.3228944363 6036.15787477543 6517.64514206697 7382.00806710239 7034.60856137094 704.203538151846 7456.64603119025 12215.4321265006 14311.5723287689 11839.2544293835 14380.4503961839 8045.27164714726 13056.752501573 39173.7500520185 40263.6153651926 39740.0000134615
NEG_7545 9.018 315.19669 7-Hydroxyabieta-8,11,13-trien-18-oic acid [M-H]- C20H28O3 GPFVBJYXFRIOFB-UHFFFAOYSA-N CC(C)C1=CC=C2C(=C1)C(O)CC3C(C)(CCCC23C)C(O)=O Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.702 20151.3731821775 20510.6979663804 21961.6492865066 20786.5552455786 21648.497100744 20777.5603641127 2038.16639291911 292.766982579564 592.701179128936 1378.36071740125 1186.79188457924 1240.61952875997 1634.2884653539 1472.48585682374 2329.53023638866 1376.52159187923 1493.55859244628 1993.28530232591 1240.06974454741 1390.88091253936 918.037647276518 1126.4626281789 166.363500303806 1055.55055888657 5835.8669258107 5920.91734057443 5920.85150665809
NEG_7560 9.07 315.25162 Methyl hexadecanoate [M-H]- C17H34O2 FLIACVVOZYBSBS-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC 0.802 10475.4900590166 10423.2148177506 13727.8963826502 11299.2306873598 10863.5177569749 10733.0421555102 16763.8203755336 14660.9929847184 16782.7348159101 13580.2752181852 14819.3320863487 14683.7379100496 12560.0148763033 13170.1930886609 12395.5102114269 13435.5103900473 16671.4488827676 14023.9906141237 11375.6518073305 9977.26171581926 10606.3995226284 10967.9513067291 14022.7138729617 10576.0878290928 12296.4778122245 11990.676346665 11990.3080329358
NEG_768 3.27 137.02309 4-Hydroxybenzoic acid [M-H]- C7H6O3 FJKROLUGYXJWQN-UHFFFAOYSA-N OC(=O)C1=CC=C(O)C=C1 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives C00156 0.908 93392.8909171149 98244.8571659764 95985.8163857948 99764.3787372552 91820.0869586082 109126.469693647 116214.53620991 115397.665645555 122087.995430212 118548.811546802 117291.215472322 134556.857762358 109102.291172904 107518.601721438 105155.873834228 104901.7584883 108999.10566635 104403.624208954 102111.399064922 105485.850227084 102127.097440487 102465.350602191 104080.720260163 106392.430926049 108917.475359915 110648.391939628 108916.214695824
NEG_772 2.909 137.02377 Salicylic acid [M-H]- C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N OC(=O)C1=C(O)C=CC=C1 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives C00805 0.932 38535.160659206 49025.8606903484 55126.6383430188 59741.5240642062 48335.6224167507 67910.8597133285 61511.6965901566 61338.6052711098 61126.9568993317 66211.9987327079 56253.5944431596 57616.0267592917 285824.665316773 280670.35799022 275259.559216738 285707.437057363 276674.461301536 286114.298928833 151165.47948276 150263.504149877 165143.597536351 170009.061495731 154128.070549412 159976.28868682 148235.06377022 148261.584793451 146962.314561946
NEG_7725 11.804 317.24738 2-(3-Hydroxycyclohexyl)-5-(2-methyloctan-2-YL)phenol [M-H]- C21H34O2 ZWWRREXSUJTKNN-UHFFFAOYSA-N CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(O)C2)O Benzenoids Benzene and substituted derivatives Cyclohexylphenols 0.774 249.307274235247 52.7024809702584 337.12687978389 132.500421954013 450.723276966312 41.3290761877507 12635.3555059911 13799.3288287323 12471.8932829745 13152.0973284099 12228.1090049858 13650.4060731679 5587.73342252181 5137.92706574802 4681.4915355525 5361.90646761427 4982.73922784031 5401.83035852073 5715.67209840878 6104.05330040477 6252.95591378063 6188.47433750972 7059.56869692484 6546.97049534432 7486.00000346348 7639.10294794057 7354.30342992271
NEG_7787 5.126 319.04501 Dihydromyricetin [M-H]- C15H12O8 KJXSIXMJHKAJOD-LSDHHAIUSA-N O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(O)C(=C3)O)O Phenylpropanoids and polyketides Flavonoids Flavans 0.836 48301.2104321919 47075.2256320772 50129.7083209284 46947.3431406918 51558.0455232396 51176.540469754 2913.08571657753 1312.61851012918 2564.37404641019 3939.63141900698 3384.05979802646 6290.05492257995 5656.361129798 4518.08270884159 4564.91655730643 4071.32606137409 5197.74362214477 5690.32251981028 47047.4338086769 45884.6295995185 44291.4644863198 42895.446539948 42424.5578421757 43467.881447803 8695.77892942001 8722.30443309573 9381.73431229659
NEG_7825 7.904 319.2262 Ginkgolic acid (C13:0) [M-H]- C20H32O3 VEPUCZUJLKAVNM-UHFFFAOYSA-N CCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O 0.805 6535.94390762954 5855.030738091 6800.44351480808 7465.83431574271 6888.94944450246 7656.18775486504 289.177196844165 62.4762625948728 420.115130042525 254.768078372429 139.871832933138 249.328425503124 433.129463939412 459.368085101245 437.725720383343 59.1261300287774 594.540803247526 553.993419310694 407.573325449087 399.572547427652 176.614831990971 280.429770797008 466.940269406652 412.930851284696 1730.36072539762 1700.29271330921 1700.23746745451
NEG_790 5.129 138.01857 4-Nitrophenol [M-H]- C6H5NO3 BTJIUGUIPKRLHP-UHFFFAOYSA-N OC1=CC=C(C=C1)[N](=O)=O Benzenoids Phenols Nitrophenols C00870 0.976 21363.9785115937 39475.7218523307 30397.0463841962 36301.1112964991 42500.2277479625 42300.8359453683 80356.4562286189 82012.8348610857 71818.5136381789 80832.5243772696 68775.9005144414 73982.6587455376 35904.422870661 30970.0645137946 29890.8877300012 36928.9570912927 31153.6927193542 24940.0640363378 28849.9864874938 29726.5283036927 27768.1332879339 30651.6591341216 30508.3290788296 30839.6024083111 38727.4815850566 38734.1540324269 39559.2389016899
NEG_7927 11.188 321.15814 Gelsemine [M-H]- C20H22N2O2 NFYYATWFXNPTRM-UHFFFAOYNA-N OC1=NC=2C=CC=CC2C13C4OCC5C6N(C)CC(C=C)(C5C4)C63 0.712 676.968955469385 491.94393344344 755.996659652225 693.474660189918 497.524044837782 719.971564906985 7089.58080082418 7158.85824282866 7137.81942212944 6928.22036593808 7685.45160987944 7602.38499271536 4048.75687035048 4229.68547665768 4363.99524334342 3616.06522811741 3670.8344740204 4448.66781513511 3330.62947334637 3538.81532693897 2983.44925340042 3318.42056358242 3332.93178649716 3696.14658989318 4305.20580763908 4518.88415223284 4304.34574444396
NEG_7933 9.687 321.17001 Zeranol [M-H]- C18H26O5 DWTTZBARDOXEAM-GXTWGEPZSA-N CC1CCCC(O)CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1 Phenylpropanoids and polyketides Macrolides and analogues 0.742 1621.43864362684 1348.68197083114 807.916165699308 1578.4117737592 811.548672695054 1834.42655257293 19626.2520587096 22018.0529126279 22254.201278033 23046.2905824804 22180.6200136227 20304.7661516667 12835.5023417301 14140.8287846556 14313.2813857844 13893.9960363951 15410.2405340391 13800.1582885539 3386.68986083998 1100.67359356221 981.332363523479 1141.73869791005 3131.05875996136 1128.72527886302 11132.8352084599 11340.4946478908 11133.1485904983
NEG_7962 12.892 321.27945 FA 21:2 [M-H]- C21H38O2 SGRSBJJDICHPHB-UHFFFAOYSA-N O=C(O)CCCCCCCCCC=CCC=CCCCCCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.831 84.2770735201655 73.9900531252348 136.55740277385 44.7354021861002 119.044417422851 14.85967742695 13561.7698365644 14896.9037356577 15731.4938532585 13719.1525160129 16323.4690415764 15193.1464251643 15156.0435386634 19193.8954513063 18031.5578270948 17251.6674177173 18388.1888931311 18515.109164258 3600.82381420549 3254.30057518971 6073.22525882227 3095.71513918277 4026.44213579965 4079.18526155566 11660.6957584189 11661.0633491122 10981.7127024112
NEG_8063 3.1 323.13474 Dolasetron [M-H]- C19H20N2O3 UKTAZPQNNNJVKR-AKJUYKBHSA-N O=C1CN2C3CC(CC2CC1C3)OC(=O)C4=C[NH]C5=C4C=CC=C5 Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives 0.722 78324.1806770889 75073.9384126327 53156.097424204 66109.2283486926 68034.3022872131 70898.8728487184 1361824.11550622 1408402.1457004 1319842.14430555 1294685.85876231 1209187.22829177 1274925.28235316 521440.822699939 496619.319046303 482022.182430528 495117.693165074 496061.954529934 489157.590079347 415288.663917678 432682.378795612 431665.288946254 430241.255141875 484823.277878429 454118.59115371 593444.777523557 673967.160250848 624659.000939721
NEG_8064 3.359 323.13492 Bavachin [M-H]- C20H20O4 OAUREGNZECGNQS-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=C2OC(CC(=O)C2=C1)C3=CC=C(O)C=C3 Phenylpropanoids and polyketides Flavonoids Flavans 0.745 79132.050973719 74347.7587563234 85584.5416197439 83951.177888952 86732.0033119177 88887.6918904084 1473442.39766718 1460116.19625387 1434798.56060631 1516607.44014979 1592672.22446695 1575118.10927469 561878.284712216 530710.141058563 540099.144654211 558463.082947052 552534.500051451 591831.719392946 605884.052818465 599744.039374598 604720.942542358 636469.105038139 603229.548682565 687235.138283989 605618.000135014 612167.353306739 601079.000121643
NEG_8107 10.857 323.25757 (3S)-5-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid [M-H]- C20H36O3 KHCCSRVJJDOANA-ZOSGAXDSSA-N CC(CCC1C(C)(O)CCC2C(C)(C)CCCC12C)CC(O)=O Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.714 9488.17401903668 10646.59507076 10308.716773322 12442.1215316942 11061.351220388 11034.6378042444 17117.7256974402 19549.8878710913 17208.134513449 16058.9009093006 15798.1190148983 17893.2728533501 11343.2295518676 10128.4316591121 12244.4636032373 10807.7917222011 11937.069577386 12841.914595252 10587.2124010771 8231.52845512654 8479.72045021764 9833.35768255742 10152.9200274664 9179.1140492976 11326.2081710689 11648.5773095172 11463.0000039177
NEG_8172 3.735 325.09024 Coumaric acid 4-O-glucoside [M-H]- C15H18O8 LJFYQZQUAULRDF-UHFFFAOYSA-N OCC1OC(OC2=CC=C(C=CC(O)=O)C=C2)C(O)C(O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.764 4620.39628621759 4994.71571926192 4889.37477506615 4964.86753855726 4649.24283738305 5087.40253538812 20999.0882678584 19881.518861094 19536.9497050228 21914.8138647435 21751.0946317428 16301.1969659919 8012.54392509144 7767.38580381287 9069.87618713739 7943.84281579712 8204.56671952374 8671.82737022166 27468.7167607844 27571.4000557853 27289.9092881294 27781.5068365676 25789.5142002711 27809.3707210388 12949.8532061646 13423.7749878427 12950.1431882289
NEG_8176 2.916 325.09283 Coumaroyl Hexoside [M-H]- C15H18O8 DSNCQKUYZOSARM-UHFFFAOYSA-N OCC1OC(OC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 0.747 2205.00015671412 2528.73644456379 3162.859462056 2039.13731229112 2860.84957718747 2643.91143223776 56011.2782204063 56348.9740044519 49872.7395261775 61198.7537789756 64218.28019858 64279.5828605321 4457.58393917983 4288.88008207448 4304.69901151228 4461.77808987296 4029.68469161907 4231.18536632098 13220.3889585298 14065.5459961806 14067.2033895352 15857.8788583025 15059.6579546758 15351.8981334991 20801.9818477191 20802.3803849775 20448.3447103608
NEG_8198 10.556 325.1824 Dodecylbenzenesulfonic acid [M-H]- C18H30O3S KWXICGTUELOLSQ-UHFFFAOYSA-N CCCCCCCCCCCCC1=CC=C(C=C1)[S](O)(=O)=O Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives 0.869 63474.4574730181 65394.6572797599 74142.7649769766 66177.7298451524 68497.041531186 69681.8129563845 85348.1756041683 82427.3448768086 82513.8614944059 82462.0717982646 86364.1313419573 88900.6020189483 47984.7362972075 51203.1967138451 50027.996745107 51291.349278601 59559.2234738207 51301.5240137726 41516.1467571753 45074.3040344295 41024.037554287 41993.6890648243 46270.5755486463 44672.8924999031 53810.0678250199 54741.6948353146 54166.0000113015
NEG_8218 7.491 325.2009 FA 18:3;3O [M-H]- C18H30O5 PAHHZUIGGXPZTO-UHFFFAOYSA-N O=C(O)CCCCCC=CC(O)C=CC(O)C(O)CC=CCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.902 132982.342457926 137291.073394053 137741.55973939 138654.649154228 142976.590400434 154221.241948038 1479559.48808037 1499631.73416102 1535499.08162029 1535034.71137233 1580747.95537374 1570108.75710251 315416.85753485 309443.305243976 310145.468223164 323184.238037405 329147.106370359 335499.066435263 188726.946937826 188698.255759446 189521.882780745 192331.212089585 198034.274047524 205250.869064297 484821.938860266 491390.83108174 482436.167549642
NEG_8226 8.368 325.20425 12,13-Dihydroxy-9-oxooctadeca-10,15-dienoic acid [M-H]- C18H30O5 PLHUEKVESBJIRC-UHFFFAOYSA-N CCC=CCC(O)C(O)C=CC(=O)CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives 0.789 23706.6051071805 24875.1177967528 24952.9006334293 24887.9142490589 24579.4018531146 24776.9305987984 16109.3066450002 16600.189060243 17039.9590216562 15741.0955595094 17515.3876326435 17459.6428198797 7987.50592599258 8582.9315353799 8573.00805158467 8158.43851865015 8287.1404289356 7865.19410836229 6032.73445102289 4763.14517688494 5166.68701969875 4514.1839818892 6132.90758632064 5320.12182717082 12223.7487107851 12623.5600211668 12618.4345710782
NEG_8244 13.672 325.31021 Heneicosanoic acid [M-H]- C21H42O2 CKDDRHZIAZRDBW-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.873 19007.1483016236 17661.3440179944 18353.5891411512 17458.7899759779 17712.2985749278 20662.4121736898 5240.08570266476 5102.25952594607 5232.35970053626 7217.95987782419 6182.1072335213 6716.43411855007 35171.7560094601 37289.7745213146 35395.6096664433 38753.9003034206 38809.9398954303 36916.7504792163 143841.286374976 156949.116913253 160302.45927186 168243.608110804 169601.023243832 175340.087811691 60725.1068532596 60726.7749250937 60152.917862511
NEG_8350 7.389 327.21683 Corchorifatty acid F [M-H]- C18H32O5 MKYUCBXUUSZMQB-MKZMYESJSA-N CCC=CCC(O)C(O)C=CC(O)CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives 0.903 499615.063301744 506486.564237132 506426.666408813 519414.310224443 530714.758286283 545697.764708108 12008991.8391524 11879718.6377284 12394411.7150849 11932431.4368375 12375101.8381931 12233976.2921215 6022722.46338457 6034287.06218936 6037443.86761691 6363949.95043706 6271516.95859161 6357109.24535103 1120562.84648846 1151462.98591195 1126745.57588171 1183197.78627233 1171673.01221457 1244321.55407027 4510335.31406968 4510370.21660895 4463185.50781458
NEG_8353 7.879 327.21777 9,12,13-Trihydroxyoctadeca-10,15-dienoic acid [M-H]- C18H32O5 MKYUCBXUUSZMQB-UHFFFAOYSA-N CCC=CCC(O)C(O)C=CC(O)CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives 0.708 373264.173821646 375540.049420521 401620.913310794 407021.68218938 407791.144831097 407661.408691741 163366.582282669 168097.792804076 162553.264801523 140367.650587147 170381.953788504 176976.349528389 265136.569035175 263139.487473632 266177.116712992 264479.614839835 266325.018699602 264466.515734516 209964.208810489 209152.54787076 208017.994381711 204378.142991401 213864.064323644 211526.028055122 301051.043385771 299618.284162568 299097.825415231
NEG_8362 11.635 327.22986 Docosahexaenoic acid [M-H]- C22H32O2 MBMBGCFOFBJSGT-KUBAVDMBSA-N CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C06429 0.802 538.554141877077 516.135089623473 794.407976896587 1885.84245546432 1361.18663685585 602.242707051882 59265.5046133977 57821.3738174204 55186.6771141165 56346.7665325296 58404.5849661459 58235.2641089838 18830.0007000687 21020.9777011281 19979.4422001885 19707.6476234995 20058.4817782468 21693.3437024777 16166.4950857234 15056.622285593 14706.6975442576 16089.108515288 15251.730066084 16497.5047058334 23933.1734133377 25756.6153594947 23921.6675832339
NEG_8371 11.942 327.28589 FA 20:0;2O [M-H]- C20H40O3 CPLYLXYEVLGWFJ-UHFFFAOYSA-N O=C(O)C(O)CCCCCCCCCCCCCCCCCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.853 8151.95339011276 7136.63840751123 6928.64918467082 6248.3962320264 7214.9647937557 7101.19341249821 115756.96173881 105566.438713539 95756.4476570795 106671.597555878 105370.574085658 109196.950504216 62527.15988321 76665.2952464446 84763.4502636529 88506.0744160413 92951.3273983713 87986.7441189144 10761.7644526901 13742.3220787778 15839.8472204696 17381.773360339 12832.3612543169 15996.9107799815 54722.9034312458 54720.8870925454 55981.475227558
NEG_8456 6.681 329.06461 Tricin [M-H]- C17H14O7 HRGUSFBJBOKSML-UHFFFAOYSA-N COC1=C(O)C(=CC(=C1)C2=CC(=O)C3=C(O2)C=C(O)C=C3O)OC Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids C10193 0.932 2324.33105741122 2529.3321142621 1364.30323652451 1924.37411400852 1459.53182748963 2070.1284655238 28012.9551589092 42640.6877042849 38355.3248593949 29579.2655750167 30397.7617431986 43835.6672687788 6075.6543139225 5384.99354233747 6353.31245835723 6631.37645256479 6399.35915304299 6265.18199706313 12045.8452021835 12003.2034501844 13402.8875837538 11226.8840122965 12339.0632445399 13094.7496699305 15294.8683466852 15302.9735323586 15651.6502460953
NEG_8515 8.576 329.23132 9,12,13-Trihydroxyoctadec-10-enoic acid [M-H]- C18H34O5 MDIUMSLCYIJBQC-UHFFFAOYSA-N CCCCCC(O)C(O)C=CC(O)CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.805 71483.8974743409 76783.8562692444 99826.5390035034 76248.0203838609 76598.2624182583 77431.2865149761 99293.7313440838 99915.5044368397 101440.55802253 96752.0786543197 101586.213799495 104284.466706994 88413.8085415141 91700.2373239772 90158.2527520797 87458.0284472566 111865.978614437 91623.4705675232 70275.269831883 71617.5714704349 66628.7703000155 70036.1754753344 94654.2919995555 70592.1741163012 90317.617376687 89933.8954287867 90083.9999950425
NEG_8521 7.734 329.23404 FA 18:1;3O [M-H]- C18H34O5 LGADJSRSYLFTSG-UHFFFAOYSA-N O=C(O)CCCC(O)CCC(O)C=CCC(O)CCCCCC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.952 930204.111029851 939662.746175899 980586.64549219 962733.110560708 995149.984623074 1013077.10391176 2583651.70159667 2578898.16250361 2612387.77350494 2659284.56537479 2697210.42205364 2740629.33062269 3586434.96505271 3514019.18323474 3587445.5954767 3588847.79453195 3711078.31210343 3708350.4063263 1193075.55068309 1169835.87469685 1187965.86043458 1247379.10851018 1265902.04305497 1314002.00999022 1722474.56683716 1739885.74438291 1722475.68619196
NEG_862 2.797 144.04355 4-Hydroxyquinoline [M-H]- C9H7NO PMZDQRJGMBOQBF-UHFFFAOYSA-N O=C1C=CNC2=C1C=CC=C2 Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives 0.865 2076.1852834672 2998.80557550387 2021.60729150734 2606.49354995691 3341.23199183034 2678.2499642591 119137.823840019 102741.950581139 115794.588135276 154093.169595266 91688.7756740709 159461.777275493 15045.693067726 12832.7211700038 11662.3170397842 21437.2285187955 13849.0820319384 12192.9516748666 13669.1088308725 13623.6649262046 16626.5483772482 12964.9786788229 17081.3081904807 13910.8659074248 42598.0000130323 43026.0746422334 41987.8624987767
NEG_8624 6.009 331.04715 Laricitrin [M-H]- C16H12O8 CFYMYCCYMJIYAB-UHFFFAOYSA-N COC1=C(O)C(=CC(=C1)C2=C(O)C(=O)C3=C(O2)C=C(O)C=C3O)O Phenylpropanoids and polyketides Flavonoids Flavones C12633 0.757 1721872.60853389 642003.598653235 410118.623796838 221549.27691029 181469.901499963 132330.072692438 72146561.8162963 76234852.2728859 71178899.4313088 76264051.4002151 77518137.0263863 77467933.7026758 39124.8194628254 35540.3428933939 32762.547806492 24896.2544866438 29147.0665348757 18735.7262230956 1499948.51907914 486716.941806554 209899.197611596 130588.431937179 134053.666073205 71582.3257046384 32469121.3056918 32224975.4934564 32266161.3977723
NEG_8632 0.69 331.0672 Gallic acid hexoside [M-H]- C13H16O10 GDVRUDXLQBVIKP-UHFFFAOYSA-N OCC1OC(OC(=O)C2=CC(=C(O)C(=C2)O)O)C(O)C(O)C1O Phenylpropanoids and polyketides Tannins 0.764 8251424.06503101 9243580.93276416 9306676.74978587 8557353.38376726 8588059.5676951 8943752.59978434 3400498.23117201 3350532.86257079 3292384.85836028 3409063.72590235 3123665.65059134 3290926.03559716 161565.698895102 173144.379248521 158014.371888375 154667.68412161 173709.813236392 150293.936770182 842173.54087302 774990.554041829 828011.034419901 804712.03123562 929294.4773587 882798.156603615 2703360.00033587 2715528.9296877 2688797.14840869
NEG_8675 11.636 331.22519 Anasterone [M-H]- C21H32O3 ICMWWNHDUZJFDW-CCTJMHFWSA-N CC1(O)CCC2C3CCC4CC(=O)C(CC4(C)C3CCC12C)=CO Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids 0.732 302.440333801718 225.169638245257 151.649143003022 189.626493787736 121.141135380598 179.921872734723 20923.4747973 23452.4932546992 23495.140069405 19531.5628429961 23416.663529138 22993.6763481944 10873.4456271278 10995.0050586445 11255.5300216514 10177.1707016213 10477.235282759 11733.0034364126 7000.23505406118 7549.22150442529 7835.44977092216 8183.97515257592 7340.45479863687 7880.74946829871 11566.7430814216 12142.5567104355 11570.6353949805
NEG_8793 11.645 333.20508 1,10a-Dihydroxy-4,4,7,11b-tetramethyl-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-9(1H)-one [M-H]- C20H30O4 PUFYSEQCTZERQM-UHFFFAOYSA-N CC1C2CCC3C(C)(C)CCC(O)C3(C)C2CC4(O)OC(=O)C=C14 Organoheterocyclic compounds Naphthofurans 0.8 4304.35851960652 3536.10248276797 3707.62598863215 3785.29687456285 3660.19381858397 3224.18381155252 15893.2858902877 16155.1232402188 14319.5213308893 16330.7303930732 19190.1203464647 16054.5065103351 56851.6057518798 53105.8526853642 50958.3847548995 52348.6846291224 58352.7568914307 54998.7135059123 59351.5817289887 63637.6653485061 61362.8860940636 61857.5336165409 68377.5990904431 74498.1485366634 36431.4794615027 36612.4146374625 35547.3356798863
NEG_8797 8.032 333.20615 17-Hydroxy-15,16-epoxykauran-18-oic acid [M-H]- C20H30O4 VUKHFRDPHIDEAW-UHFFFAOYSA-N CC12CCCC(C)(C1CCC34CC(CCC23)C5(CO)OC45)C(O)=O Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.799 5102.72716100922 4308.21373479944 4782.96521045777 7335.01965065576 6334.68712730732 5923.46058293195 3353.24490960454 2376.09987832013 3077.9024057709 2928.51475592435 2226.19683250903 2577.085214039 14421.5409873417 14600.5391679984 13454.5701005897 13485.9347739686 13825.7090354186 13658.1109091766 7981.67707160947 7953.74207563931 7483.82768249949 8122.96457847922 7984.75545257386 8112.14687949584 7704.49356182826 7814.18622405479 7813.22617170408
NEG_880 0.635 145.062 Glutamine [M-H]- C5H10N2O3 ZDXPYRJPNDTMRX-VKHMYHEASA-N NC(CCC(O)=N)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C00064 0.802 239568.688794694 248383.309957102 224310.280187198 241042.552494265 225997.654305037 242095.688409987 2519050.600551 2476388.41417045 2436715.04445272 2481710.37700632 2415948.04045113 2463952.3506051 4121542.81134252 4005700.40388239 3875948.87414768 3957162.31163072 3977137.6418341 3938237.37292651 2236101.80063397 2273231.92941905 2169218.24698797 2257097.32288049 2332162.76118107 2249712.71043816 2325041.99662127 2324487.38661917 2329937.49313698
NEG_890 0.618 146.04602 Glutamic acid [M-H]- C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N NC(CCC(O)=O)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C00025 0.889 69212.9453777921 67315.4616386023 73085.1078092972 74402.7602243447 70708.7657966068 73430.0653527059 582913.975921852 569261.769582368 574265.957246742 582846.704263138 572307.466284218 579335.791115637 340664.417629908 333416.869381835 302280.725424056 317117.887963487 309052.714986245 330344.019951104 315465.794785569 314335.167417463 313594.849464489 324969.962962215 329298.527993364 319860.964444385 336569.73018814 340982.082606403 336603.629088525
NEG_9008 4.293 337.14975 Bavachalcone [M-H]- C20H20O4 BLZGPHNVMRXDCB-UXBLZVDNSA-N CC(=CCC1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)C 0.802 19042.4589482919 19878.8729994929 20909.3121014296 23869.0306621602 21632.8894128182 24867.8030385763 256318.117921675 253337.832982862 277971.678182084 286770.725229491 253736.301078726 284644.063780793 99708.4973390077 111726.482464547 113902.647883585 110932.591049425 104176.285193852 112866.122852312 113053.397956318 122539.908968963 122283.2184191 111714.068130783 129567.07025417 128125.301028447 125826.599370398 125826.833301704 128014.699730028
NEG_9075 5.789 338.19693 Toxin HT 2 [M-H]- C22H32O8 PNKLMTPXERFKEN-UHFFFAOYSA-N CC(C)CC(=O)OC1CC2(COC(C)=O)C(OC3C(O)C(O)C2(C)C34CO4)C=C1C Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.796 12745.6388484778 15405.9787153065 13933.7951649831 14940.6057166766 14413.0197426731 16175.9037622407 3643.73935986509 3208.78001762618 3709.87972421489 3161.24197343805 3728.45302491636 3671.37074079112 29888.8972779705 31487.2854705917 30217.4009539513 31167.2218367564 29666.9968764061 32302.1340424058 8885.0480882596 9053.74002876692 8005.37627537036 9407.68669067504 9167.98267417753 9452.46236350378 14705.9185801193 15370.2416807579 14707.414653347
NEG_9085 0.585 338.98593 alpha-D-Glucose 1,6-bisphosphate [M-H]- C6H14O12P2 RWHOZGRAXYWRNX-VFUOTHLCSA-N O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H](O[P](O)(O)=O)[C@@H]1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates C01231 0.789 17186.8385581597 17753.2842378325 16867.0886538372 18103.8617587922 16373.3826344165 17982.4456912493 8809.50409265512 8971.29254733657 8776.14589629065 9542.98326992642 11049.7316481451 9422.50469117828 28683.7089892037 26451.1892989431 30814.3902787855 32022.3413798084 25194.3008392545 27576.2469030758 10206.976502393 9989.54795191087 10419.8374742155 10189.8348557337 10849.8891435356 9777.5251051678 16612.9999908519 16193.8934925114 16922.5095845389
NEG_9118 5.395 339.12473 Furoguaiacin [M-H]- C20H20O5 OIXPKFRMEUTHOG-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C2=C(C)C(=C(O2)C3=CC=C(O)C(=C3)OC)C Organoheterocyclic compounds Furans Diphenylfurans 0.842 74203.2687878393 75394.7108370059 77437.699930749 78495.5647107076 79512.5118727486 80269.4424323177 16955.3850956351 11292.1269894599 11880.6590846659 10750.8063172503 11854.8637264161 12365.8776465697 3460.12251632427 2700.70615306524 2924.71873632511 3274.3995789399 2912.89633125419 2782.67203093409 9176.97579833931 9830.44716925247 9840.75045181587 10362.407220972 9731.69257654422 9301.07342227283 19121.6294120951 19121.7147539879 19184.2518351555
NEG_9130 11.936 339.1889 Canrenone [M-H]- C22H28O3 UJVLDDZCTMKXJK-AFDHUMPMSA-N CC12CCC(=O)C=C1C=CC3[C@@H]2CCC4(C)[C@H]3CCC45CCC(=O)O5 Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones 0.724 100679.899831159 114253.38154104 116408.690340674 110722.288143287 126095.389954652 118732.402820766 152053.743285267 150195.910469931 93406.4134119306 120945.539887103 105943.096758501 108873.41921917 189948.369833585 189262.134198672 184717.747964572 159610.80589601 165762.954700484 174992.249140932 204451.848244583 235048.393330206 199327.29121118 185220.811198511 219252.02185489 218134.307251785 175766.491811957 175321.862493913 174021.350919753
NEG_9155 14.503 339.32468 Docosanoic acid [M-H]- C22H44O2 UKMSUNONTOPOIO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C08281 0.842 162.398484910074 78.5050955770871 513.314186939392 109.262031324386 130.236119346106 155.327071904576 540.845230716623 740.169973786124 574.277434693069 640.394913709047 795.269015395467 777.837148870713 66186.6564771046 60252.4354018772 61409.4894385146 62669.3741522279 65675.3787311041 61460.0160229464 114857.279828145 113283.917797368 112386.185828675 125171.436718834 111781.599722315 124786.965826662 45443.6799211808 44563.8333701663 44577.147125869
NEG_9246 0.664 341.10782 Lactulose [M-H]- C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates C07064 0.902 69844.7888352498 70441.1158123011 72632.8316535374 71718.5580547098 69940.617831962 74644.5087654133 121737.829996089 118756.993838362 120415.374935114 121659.778102827 121191.951410021 127817.895195915 183940.692434645 189079.28292382 184809.722955256 182629.57592637 187427.790557016 183359.260364048 845613.867936354 829599.678005484 812894.780756314 808478.96375095 866507.313194539 869077.160242842 259374.601578776 259378.507720772 257296.465107078
NEG_9271 10.594 341.2103 2-Hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid [M-H]- C22H30O3 QUVGEKPNSCFQIR-UTOQUPLUSA-N OC(=O)C1=C(CCCCCCCC=CCC=CCC=C)C=CC=C1O Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 0.738 10488.5165771825 11168.7463364356 13596.091219515 11546.7700311436 10538.8068325445 10575.2937571838 10349.5614541594 10886.7618287636 9899.86657822074 10402.4947349265 10328.1352985731 10376.6714868849 8825.16518595294 9837.61913909699 9864.05280151074 9950.03103467181 11650.8857328948 10039.2039959295 10240.9005371324 9184.73265996091 10565.1033611436 10130.1610444758 12580.2522307865 9449.97190675499 10122.6844314941 9943.22870738202 10123.0695413597
NEG_930 0.693 147.02866 (S)-2-Hydroxy-2-methylsuccinic acid [M-H]- C5H8O5 XFTRTWQBIOMVPK-YFKPBYRVSA-N C[C@](O)(CC(O)=O)C(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C00815 0.77 69155.298839051 72802.4134169992 64608.8188008935 68246.2855714547 89893.0157184359 93351.3484895547 246184.667053277 249679.754877674 256697.993147318 278061.723900224 262667.558743182 275944.935042391 251760.517998997 198757.995347962 173500.859323441 196272.066858106 231672.066224763 230413.784332546 206543.063145596 202849.648191908 207275.481589524 200848.294717737 210756.493825621 209083.71817153 174471.724668732 182995.116088532 183017.920013503
NEG_934 4.986 147.04428 p-Coumaraldehyde [M-H]- C9H8O2 CJXMVKYNVIGQBS-UHFFFAOYSA-N OC1=CC=C(C=CC=O)C=C1 Phenylpropanoids and polyketides Cinnamaldehydes 0.87 33051.8411191567 32501.4056176795 34645.3995238866 34355.9967305184 36369.3150115435 35617.2878316137 73583.1626689461 75194.406292958 78687.9862363267 78074.1217647388 78165.2232585747 73257.2091642098 11485.4787394199 10687.8104548243 9637.37366886517 11227.6160416362 10454.9428295853 11933.0349031968 12112.1455369235 10184.7727153838 11730.3153473311 10955.7219974537 11659.3128053337 11302.4541020636 27689.2301171955 27689.1267388895 27914.6283104979
NEG_9354 7.628 343.08154 Robinetin trimethyl ether [M-H]- C18H16O7 NJNGYVOYOVPWBB-UHFFFAOYSA-N COC1=CC(=CC(=C1OC)OC)C2=C(O)C(=O)C3=C(O2)C=C(O)C=C3 Phenylpropanoids and polyketides Flavonoids Flavones 0.747 1305.85130961219 1367.64631403827 1544.58453588902 1276.18888743394 1840.76749686294 1881.74233376456 11465.1298024553 11374.3190517839 12656.834784351 11819.277644886 12084.3884951905 11314.2656320006 1399.64624003877 1385.9868848179 1393.58996898759 1212.38728300631 1525.62564469526 1596.88423085058 1501.48357690629 1177.70311160364 1353.41774244699 1634.18105585752 1763.24071265485 1886.47669795984 4060.9393225128 4063.51352632163 3986.93167384003
NEG_9355 8.023 343.08261 Eupatilin [M-H]- C18H16O7 DRRWBCNQOKKKOL-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C2=CC(=O)C3=C(O)C(=C(O)C=C3O2)OC Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids C10040 0.796 668.056632237142 548.093820277869 887.013415155006 941.111245067666 624.216389123241 754.576580542312 5400.61848378352 5083.23887712454 6394.42505867308 5164.45397775342 6261.60309794717 5750.11781577758 4862.2747773346 4184.75793189414 3681.16439499609 4108.66336238754 4365.27946862676 4948.75225275694 3632.16569096102 2985.14621428004 3828.39498375736 4697.43932691382 3408.43144143347 5019.75566414445 3800.00000278774 3958.59129355443 3724.61649702015
NEG_9396 6.611 343.21155 9-Hydroxy-11-[3-hydroxy-5-(1-hydroxypropyl)oxolan-2-yl]undec-10-enoic acid [M-H]- C18H32O6 BHWUKOCNOLCGLB-UHFFFAOYSA-N CCC(O)C1CC(O)C(O1)C=CC(O)CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.771 7334.02240291369 10447.8869722193 8049.88473687105 6052.5029659658 6918.48367586876 11918.1081646286 195819.116565934 191016.239105626 200031.580717673 209472.435971152 215643.794397261 215644.514542666 97568.1282993772 17263.2808261669 28970.7583641655 112262.881934884 133196.232356983 28325.2420247146 15582.0681265967 17003.2811479197 15736.3951840925 17181.5952432195 17773.6471886596 17694.4608692547 58531.127701723 58549.4154331538 56120.8999606089
NEG_9404 11.415 343.22476 Medroxyprogesterone [M-H]- C22H32O3 FRQMUZJSZHZSGN-HBNHAYAOSA-N CC1CC2C(CCC3(C)C2CCC3(O)C(C)=O)C4(C)CCC(=O)C=C14 Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids 0.775 958.911791819531 466.738842510836 814.304070150038 943.218362851912 904.769179063054 627.022809421991 5941.31281220375 6592.37980293791 5926.70878986093 5722.79518819188 6982.96988997845 6291.45670623459 13174.1619139444 13777.2064830882 14472.0719753935 14635.7486841413 14524.3797532099 14316.2986813822 9813.83099605906 10521.7783795997 9574.54677009202 10113.188570148 10508.8438588699 10867.9441189158 7164.20241509953 7346.04214047101 7241.00000221214
NEG_9513 6.595 345.06244 5,7,3',4'-Tetrahydroxy-6,8-dimethoxyflavone [M-H]- C17H14O8 GLMWHQIFJIURES-UHFFFAOYSA-N COC1=C(O)C2=C(OC(=CC2=O)C3=CC(=C(O)C=C3)O)C(=C1O)OC Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 0.934 59883.8961471165 24254.0334167494 16001.3949411411 7938.93308220571 6255.28390332881 6954.98837503355 7337257.36220853 7332550.56673089 6951135.16724549 7166328.33667586 7156860.95755126 7298083.0725797 2811.96437517895 4085.20279298955 2021.69672504231 3238.80008144446 3342.65781670254 2119.40543158727 52187.033590547 16481.8699444553 9176.39428371897 7129.78306061026 7312.31854411347 5733.46493029556 2442598.84719904 2436314.93954756 2436150.59201497
NEG_953 4.14 149.02353 2-Carboxybenzaldehyde [M-H]- C8H6O3 DYNFCHNNOHNJFG-UHFFFAOYSA-N OC(=O)C1=C(C=O)C=CC=C1 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 0.717 4147.81502139814 4270.72248549697 5028.9304748033 4352.88953622455 4716.06349480147 4498.74127622609 3811.0904944883 3333.79445683106 3848.85318530468 3695.54092057275 3415.09417505776 4116.59308974823 1709.10012685714 1611.1720910593 1592.48154047561 595.736436252884 1518.64859781369 904.958385084934 524.230469522998 2038.67064732282 1652.8819673325 1804.29100721695 765.877439437406 1720.19267068908 2825.42568061156 2722.3801996672 2720.38104756796
NEG_9578 12.373 345.27899 3-[(Z)-10-Heptadecenyl]catechol [M-H]- C23H38O2 FNLMCNKPGGHKQL-FPLPWBNLSA-N CCCCCCC=CCCCCCCCCCC1=C(O)C(=CC=C1)O Benzenoids Phenols Benzenediols 0.863 4204.63175248953 3154.03377565781 3697.87897737219 2291.39981422897 2438.00225829676 2275.66116254119 1302298.19246329 1355298.8711546 1313198.36141921 1326786.53346821 1376929.79024494 1423495.63368261 1135783.26567879 1016134.82429056 1047525.49276216 1029976.89903402 1067263.45179999 1009016.96434582 1285680.04894791 1397789.52445216 1432236.94590522 1473119.00628045 1530914.27559303 1556814.51118494 968528.914363214 961987.876566256 961989.780625302
NEG_962 4.306 149.06081 p-Coumaryl alcohol [M-H]- C9H10O2 PTNLHDGQWUGONS-UHFFFAOYSA-N OCC=CC1=CC=C(O)C=C1 Phenylpropanoids and polyketides Cinnamyl alcohols 0.799 8011.88375685726 7243.6934166871 8125.50050430152 8453.38444622241 8274.80090190353 7078.93488153531 9149.57843077409 10154.2779978254 9439.44402482589 7781.70909073637 7364.8285940557 11797.0327084274 729.185899296213 1024.15477155598 1305.69725402472 552.993100439575 879.459979649074 386.708303381513 845.906801610011 568.015495320117 314.275848661527 788.242657198606 694.053912633596 703.832547696731 4113.54272348635 4318.96463160651 4041.77871429115
NEG_9678 7.759 347.18463 Cohumulone [M-H]- C20H28O5 DRSITEVYZGOOQG-UHFFFAOYSA-N CC(C)C(=O)C1=C(O)C(=C(O)C(O)(CC=C(C)C)C1=O)CC=C(C)C Organic oxygen compounds Organooxygen compounds Carbonyl compounds 0.764 1986.38369771716 1693.7085521069 1882.61158980617 1960.29694140057 1979.45899612762 2643.55550966895 7041.64796126951 7688.11178021944 7797.88510487815 7799.73647761889 9134.05143247443 9184.25470442185 19081.5304212658 18149.6120187608 18928.4813050143 19519.4668446497 22090.8333907458 20237.2875828317 6752.5729768031 6554.5923117868 6328.94413324345 6754.49243026143 7049.23373886555 7058.01483989355 7046.46323979177 6302.06853254851 7051.51134542701
NEG_9702 12.173 347.25766 Anacardic acid [M-H]- C22H36O3 ADFWQBGTDJIESE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1=C(C(O)=O)C(=CC=C1)O Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives C10759 0.794 520.941567207254 418.29766637789 520.42140305333 409.396759955438 407.766973824109 360.763863815834 4812.76449969736 3649.69450053521 3117.97174404027 4010.2009279443 3994.76526309242 3645.62075131823 13021.3241709584 11999.3379984531 14336.984918079 11316.8075662651 13399.3354178593 12623.1942905983 18655.7772899653 24086.4044372769 20746.266715334 23807.7449937742 24468.3464917254 24741.0502317636 8356.56155235061 8876.19882906121 8358.11865585851
NEG_9804 12.241 349.23691 5-(5-Methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid [M-H]- C21H34O4 WTDIRAZPDUAJEB-UHFFFAOYSA-N COC(=O)C1(C)CCCC2(C)C(CCC(C)CC(O)=O)C(=C)CCC12 Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.767 25530.2390897176 28853.9856864664 32815.0049059916 32614.0305132608 30846.5489399642 29189.3301001882 2444.5133248763 3006.04690419619 1424.51626851808 2984.5594989259 1418.68319883662 3436.07660351249 622.047516248914 1324.46511637217 1345.22536264307 2053.47965763154 1776.126339848 1321.16162863563 5084.68901794651 4333.50376653147 4584.88189241465 9337.6687453445 1259522.84709126 2924.29733509006 10889.0800660138 10316.0777607918 10205.5902396169
NEG_9887 11.411 351.17279 Lamuran [M-H]- C21H24N2O3 GRTOGORTSDXSFK-UHFFFAOYNA-N COC(=O)C1=COC(C)C2CN3CCC4=C([NH]C5=CC=CC=C45)C3CC12 Alkaloids and derivatives Yohimbine alkaloids 0.722 44920.939176048 46198.0198186108 45967.239006354 47485.6790222873 50257.9476842655 52491.2270117864 5200.22160764782 5715.87039119141 6257.54029071967 6522.18579355617 6342.21140849373 6599.69725954222 6943.51344849902 7183.45779686963 6740.20538930142 6694.33526302364 6913.0525933431 6596.87436679238 10190.3086830024 10453.609705492 10189.3617092356 10693.3879170687 9987.10948355664 10953.7326373526 17457.2234788193 17248.1081913584 17457.3982155314
NEG_994 3.036 151.04051 Benzoylformic acid [M-H]- C8H6O3 FAQJJMHZNSSFSM-UHFFFAOYSA-N OC(=O)C(=O)C1=CC=CC=C1 Benzenoids Benzene and substituted derivatives Benzoyl derivatives C02137 0.85 2638.82184033478 5854.99316490455 6276.81601943907 5212.40005257453 6754.83822990975 2090.56621295152 47125.4949299359 45026.7081450518 46550.6800075252 49635.5648492934 46807.0059470148 46627.9331399144 49377.5707622322 49032.6844375999 47235.5476474676 46538.3006938108 46550.4891103937 46219.5778905083 26329.8455425272 27542.4528455229 26121.9439450001 26687.259415487 26932.0107892427 26613.8907727094 30350.8989439116 35061.5536277985 35089.8199239811
NEG_995 2.625 151.0407 (R)-(-)-mandelic acid [M-H]- C8H8O3 IWYDHOAUDWTVEP-SSDOTTSWSA-N C1=CC=C(C=C1)[C@H](C(=O)O)O 0.833 1275.89815363316 1577.64426028288 947.701881509963 1351.43846742798 930.913441108446 1101.16886579669 43462.636830062 38190.0465293971 37245.8731712833 43915.9680027195 41333.3074254605 44589.0660557068 958.619332725279 1236.80934444521 1877.60402861628 1089.52883456956 820.993466650461 2924.22221801439 1322.49128030843 1430.36544927649 2605.92571539681 1465.21538822946 2805.88114070957 1280.0584682812 10760.9824146778 10433.3432209878 10874.8204228336
NEG_9976 4.587 353.08698 Neochlorogenic acid [M-H]- C16H18O9 CWVRJTMFETXNAD-NXLLHMKUSA-N O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC(=C(O)C=C2)O)[C@H]1O)C(O)=O Organic oxygen compounds Organooxygen compounds Alcohols and polyols C17147 0.878 83862.0200333313 94142.0626085885 101745.257934825 98668.4454393913 100931.892321382 101010.219660933 2815.19087306713 2554.62217754941 3384.77466976262 2446.64399710835 3626.85573277422 1933.6519214888 4523.01953462374 2476.72118890104 2449.80085918047 2194.47848316053 2168.31245045706 3158.79489638495 4505.65006736847 4642.67058158939 4436.61610333203 3820.76321023794 3848.72182937706 4440.2033320155 43170.1958714801 41515.2699818863 43174.32501157
NEG_9978 3.002 353.08786 (1r,3R,4s,5S)-4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid [M-H]- C16H18O9 GYFFKZTYYAFCTR-BKRVHWFXSA-N O[C@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\\C=C\\C2=CC(=C(O)C=C2)O)C(O)=O Organic oxygen compounds Organooxygen compounds Alcohols and polyols 0.821 10525.6707296284 9553.48283420144 11167.6147136996 10422.7963873487 10255.0108326049 10674.4846157588 11986.4247722713 13389.1593580484 12856.7282215512 12508.3423064103 11509.7552237715 14358.1172097723 759.46733112315 719.564106858666 1516.70223636351 825.592436516171 626.201941569022 999.559393172048 1309.3199225379 1218.66278437181 1183.56792512873 853.288791911273 1358.26706734401 2106.59892146636 7360.17127029498 6473.94557604953 6647.15661908914
NEG_9979 2.409 353.08829 3-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid [M-H]- C16H18O9 CWVRJTMFETXNAD-UHFFFAOYSA-N OC1CC(O)(CC(OC(=O)C=CC2=CC(=C(O)C=C2)O)C1O)C(O)=O Organic oxygen compounds Organooxygen compounds Alcohols and polyols 0.872 74147.2831030272 73422.0113310939 72117.7716561815 73055.5689492914 73297.2519358732 72765.0882369592 8117.58620450806 9318.12697268834 8778.61929294028 8959.05655066825 9157.02117531275 6870.85954120594 1858.37789695591 994.070470300917 1757.7255069348 495.545996647 1800.37428303513 1507.84139931823 1547.52579603482 1679.46766877353 1836.42518683543 1485.86774624134 1647.763219671 1593.92726381748 20835.8086122018 20842.5102836101 19726.1304586978
POS (Positive lon Mode)
ID rt(min) m/z Name adduct Formula INCHIKEY SMLES Superclass Class Subclass KEGG score root1 root2 root3 root4 root5 root6 leaf1 leaf2 leaf3 leaf4 leaf5 leaf6 flower1 flower2 flower3 flower4 flower5 flower6 fruit1 fruit2 fruit3 fruit4 fruit5 fruit6 QC_1 QC_2 QC_3
POS_10 0.657 69.03299 Furan [M+H-H2O]+ C4H4O YLQBMQCUIZJEEH-UHFFFAOYSA-N C1=COC=C1 0.751 59903.5470625332 60683.3239883573 55052.7453277534 64813.7951135518 58883.2976607048 59457.6994119833 173197.705389959 180188.510367108 188369.834726575 186956.4583857 184510.623979227 191184.050693693 115313.878206323 119106.930008441 121763.215262332 129851.533094139 114487.569908624 124474.700650118 115831.567983983 108569.681002679 129439.119924534 130623.58897228 118474.121597588 120194.91561293 121176.000039224 123020.460253279 119796.749471982
POS_10025 5.521 531.14697 Xolegel [M+H]+ C26H28Cl2N4O4 XMAYWYJOQHXEEK-OZXSUGGESA-N CC(=O)N1CCN(CC1)C2=CC=C(OCC3COC(C[N]4C=CN=C4)(O3)C5=CC=C(Cl)C=C5Cl)C=C2 Organoheterocyclic compounds Diazinanes Piperazines 0.781 9970.88027370532 11877.4079301368 14199.8221009738 19560.7567599783 24467.2529347401 31793.418572675 70002.1551509971 62678.9955302865 55200.0535318982 52055.6157119884 4112.98935102392 46939.7691835771 187440.246203859 182990.572520023 151457.173403386 8265.14676143815 5942.94188325031 58482.7430581969 26481.8924178267 21621.4745816829 16604.0965128943 24022.8732678863 3128.69215831338 18911.3034343242 13042.1477932693 13000.0743391575 28759.8418570788
POS_1007 5.94 171.13583 gamma-Decalactone [M+H]+ C10H18O2 IFYYFLINQYPWGJ-UHFFFAOYSA-N CCCCCCC1CCC(=O)O1 0.727 6764.63351025414 7612.05885838976 7697.86208196491 6655.8694283156 7488.87404799907 7109.08458672781 81203.5375146591 83535.4801535681 85957.4176967796 83221.3455661088 86061.5726015122 86512.6448714859 12509.0422016038 14315.0008197881 18123.6965239099 16672.218539669 19644.2617147291 27320.1300977663 18666.1671674802 18656.2367198895 16076.6068408124 20436.4481854995 16239.9457796337 18931.5592626958 36547.4028050118 38925.1206560186 36523.412079325
POS_10076 4.319 533.15771 2-(4-Hydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate [M+Na]+ C24H30O12 KBDOXLBZVFQTMH-RXRQAHPVSA-N CC1CC(=O)C2(O)C1C(OC=C2C(=O)OCCC3=CC=C(O)C=C3)OC4OC(CO)C(O)C(O)C4O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.782 16374.8441136251 15771.0916062107 15032.8267846112 14652.0356042612 16303.6938216914 14996.2859291095 7205.297365377 4180.04852638772 6309.9893856117 6211.35622737506 4265.11303334077 4187.71043751559 653.438785064352 416.579448080974 556.423094669344 725.382880133486 813.806182764473 910.751624379334 5237.10466708877 5348.75295243438 11541.5807112471 11249.2706683109 931.74971112446 1335.04483081154 4365.00000657601 4725.56166083399 4163.43468993316
POS_10084 7.855 533.2558 2-[(2R,4As,8S,8aS)-8-[2-[(4aS,7R,8aR)-7-(1-carboxyethenyl)-1-hydroxy-4a-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]ethyl]-4a-methyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]prop-2-enoic acid [M+Na]+ C30H38O7 BSSWIRVAMSGQMG-RTTXQYISSA-N CC12CCC(CC1C(CCC3(O)C4CC(CCC4(C)C=CC3=O)C(=C)C(O)=O)C(=O)C=C2)C(=C)C(O)=O Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.734 9887.82030877291 8934.69967022245 9077.24434493956 10183.4630573985 9815.55219999102 10107.5283379305 11103.3353869629 15548.0973092451 10391.5797408512 8302.78984622507 20707.3814717438 10127.4043769057 198.803070092727 481.348336897272 129.725500061872 1292.89106320349 315.021324466802 622.874709733877 3676.34359211934 640.277866244393 723.488700650695 288.929323640712 353.823475189843 243.351600415171 4853.26456234243 4859.69672416314 4147.08402884162
POS_10094 13.395 533.41199 Biochanin A 7-O-beta-d-glucoside-6''-O-malonate [M+H]+ C25H24O13 VRCBYTZZZFFKEN-RBZNUJCTSA-N COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides C12625 0.825 63235.5446656989 55152.0448536825 50528.1666656131 58546.7901579688 55341.8383647673 62080.608220036 156807.568375558 178880.218541477 196879.195430278 186528.953353473 169850.513563624 196064.977231752 73605.6774299423 77874.089503214 68432.7223477428 74275.3670675079 77552.121257079 69507.7320742719 31370.8713789681 26992.3499734663 26235.3130673277 22426.542084904 27109.8745288848 27934.6317086153 96491.0633272326 96842.4192249699 98623.6000693027
POS_10126 12.922 535.26733 3-Deoxo-3-beta-Acetoxydeoxydihydrogedunin [M+Na]+ C30H40O7 HNFPPWVGLWDXQQ-UDYWQXAESA-N CC(=O)OC1CCC2(C)C3CCC4(C)C(OC(=O)C=C4C3(C)C(CC2C1(C)C)OC(C)=O)C5=COC=C5 Organoheterocyclic compounds Naphthopyrans 0.777 9528.12945761276 8945.48500053222 7561.94741839943 9134.75510158492 8266.25138326762 7775.89969007231 78536.41335353 86062.8837508003 97321.1272673314 97783.1498333159 88125.7572011818 95512.062714364 5442.5423868904 5941.47238177845 7836.17272124358 7382.62482679164 6674.06263437348 6724.26273056377 85085.6538196631 85351.8161271822 85212.4750814084 79718.1055695135 81529.2061758481 80950.5622822494 57336.9900477069 57361.6659449291 58168.2843073936
POS_1015 4.995 172.13252 1-(Aminomethyl)cyclohexaneacetate [M+H]+ C9H17NO2 UGJMXCAKCUNAIE-UHFFFAOYSA-N NCC1(CCCCC1)CC(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.808 45853.1242837916 48270.2752262858 49584.368624263 48411.2160974588 48192.7985993526 48131.3884119274 147136.848961676 144670.059434005 144255.339932912 147880.205060541 148484.119658472 152550.903378286 384518.692278556 398399.961356679 383892.205629849 385424.585820253 402741.193044509 395485.968339546 51619.3076882832 50183.4414150956 49993.4570639 50953.2064555669 55058.6479155822 51875.2735468831 157080.853835219 157080.130863749 158813.284032775
POS_10190 9.823 539.29858 Cucurbitacin D [M+Na]+ SRPHMISUTWFFKJ-UHFFFAOYSA-N CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C Lipids and lipid-like molecules Steroids and steroid derivatives Cucurbitacins 0.701 1910.90344673036 766.438412948686 825.606939749693 260.532179799773 586.222108792314 641.135274123376 9871.5902482651 4727.56792243407 3883.99090947154 3154.57076695222 1653.8774100501 1967.59183600401 605.263613609338 872.262354541142 729.646224304115 569.252808958085 919.697190479259 769.492698101135 148207.701469561 150841.403739754 145148.55207805 147687.051023666 141453.609331986 154136.917468091 33677.5514824179 33788.5707950624 33788.3984638071
POS_10237 14.303 541.38641 18-Deoxyleucopaxillone A [M+H-H2O]+ C34H54O6 FPMMXOUBTPOZNW-IOECRQIBNA-N O=C(OC(CC(OC(=O)C)C(O)(C)C)C(C)C1CCC2(C)C3CC=C4C(CCC(=O)C4(C)C)C3(C)CCC12C)C 0.768 11466.3719566386 26362.3354131676 18128.8959110794 17273.5364751495 19010.9680147406 15944.9193487491 1204971.8772125 1540923.92786999 1535928.54949324 1475628.41024614 1475370.25907907 1488785.59654666 187819.401285726 167046.599630812 163714.619598619 145075.082552142 164380.873043618 162903.862060464 34918.7710355653 20551.6988689771 17604.6082726913 22626.3899132467 35145.7934497921 31696.4382782401 612814.117301007 583868.700093907 602270.999642283
POS_10243 6.007 542.21533 Oxalicine B [M+Na]+ C30H33NO7 GADSICAILMLRQB-GVRUMSNVSA-N CC(=C)[C@]1(O)CC[C@]2(C)[C@H](CC=C(C)[C@]23OC4=C([C@@H]3O)C(=O)OC(=C4)C5=CN=CC=C5)[C@@]16CCC(=O)OC6 Lipids and lipid-like molecules Prenol lipids Terpene lactones 0.816 152.035929099477 391.403609869607 251.86088286139 330.319951588044 296.215051015797 497.916106696983 77045.9274433772 82349.4136289988 86769.5071137071 85680.6402595825 98171.9492504149 98132.8726773381 271.457878101319 571.319726110086 454.647682233505 701.247411109743 262.836266799459 442.579095491147 382.514046687313 1003.1844675208 1321.40142281304 1037.15839887361 1062.38902654142 670.396920351718 12940.8141315132 12945.2173671763 11497.85149651
POS_10266 6.545 543.3125 Puberanidine [M+H]+ C30H42N2O7 VSUODASNSRJNCP-WGVBKJPXSA-N CCN1C[C@@]2(CC[C@H](OC)C34[C@@H]2CC(C13)[C@@]5(O)C[C@H](OC)[C@H]6C[C@@H]4[C@]5(O)[C@H]6OC)OC(=O)C7=CC=CC=C7N Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.777 2842.21668037682 1818.83007113247 632.995806404917 979.959329936968 3073.91065799277 2488.45666515736 200172.592388382 187259.7226118 198048.258284325 196387.468486126 197334.506673664 199388.287652911 101.565498417258 302.225881969039 228.67462265309 109.287995412807 466.664856561521 559.439244017056 1415.48957637364 1843.58608660637 885.248742672303 1667.67746628027 1833.40576650437 1258.68685704359 41652.2783439511 42650.5225690956 42651.0011716987
POS_10285 14.066 543.48907 7,7',8,8',11,11',12,12'-Hexahydro-y,y-Carotene [M+H]+ C40H62 OVSVTCFNLSGAMM-OUOOUFEBSA-N C(=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=C(C=CC=C(C)CCC=C(C)CCC=C(C)C)C 0.769 44740.6546895771 41940.1476085725 40635.6235889172 28860.0202118329 1324.60848871382 1450.41101256517 22141.2417943413 65024.875479056 74620.3539611503 120256.168865805 123481.832025895 113205.654423932 1548.17895307814 47395.2277656302 42943.0048766199 36374.6625369201 35940.5962268673 33902.0792895951 36255.0565397943 24548.0880405736 27976.9334088153 71827.2849359282 46788.6816599534 39238.0176771234 9985.26775068444 24463.6301777314 10239.7989646031
POS_10311 5.811 545.1947 2-(Hydroxymethyl)-6-[5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol [M+Na]+ C26H34O11 RWEVZSYWIIZZFV-UHFFFAOYSA-N COC1=CC=C(C=C1OC2OC(CO)C(O)C(O)C2O)C3OC4=C(OC)C=C(CCCO)C=C4C3CO Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids 0.795 55062.1412420925 55831.0945976932 50428.8413515871 54464.1124154996 59493.2878155663 58767.0146286785 16080.0550499725 14653.8940242108 15400.1994346407 17280.1567247153 15929.388802956 16192.9369245451 7505.95903819581 7730.7485668011 7838.01239261666 8966.81677561024 8735.39666184536 7696.4040427022 10791.365839981 13232.8638746859 10895.3059559574 11918.6582295441 11057.5162531564 12902.2523921918 21700.5713891106 20808.1713465968 21031.7330384791
POS_10312 4.284 545.19489 3-[[2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxybenzofuran]-5-yl]propyl beta-D-glucopyranoside [M+Na]+ C26H34O11 DVWKMCPPEMUHBE-RAGYRXETSA-N COC1=CC(=CC=C1O)C2OC3=C(OC)C=C(CCCOC4OC(CO)C(O)C(O)C4O)C=C3C2CO Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids 0.787 21147.2191561541 22122.5103420793 21539.5081429622 21568.8668666061 23704.5831620001 21240.8379798892 10318.7539045887 8223.77473141569 9173.51617397774 9161.21591545819 17884.1881419217 15013.8365569998 6856.51922968909 3913.26047890996 4165.17041407082 3389.50263457095 4181.5652651631 3958.870170584 1936.74137458063 1922.39803168337 3542.53186769308 3894.51366624412 2635.60761944911 3547.73400241227 7415.98018081503 7002.10864911375 7415.54951354646
POS_10330 13.412 545.38013 Ganoderic acid Mi [M+H]+ C33H52O6 DOGNEMJACWRRLK-NDENLUEZNA-N O=C(O)C(=CCCC(C)C1CC(O)C2(C3=C(CCC12C)C4(C)CCC(OC(=O)C)C(C)(C)C4CC3OC)C)C 0.773 15337.8592121661 14284.3510361333 15018.4136151626 7529.25694386859 14731.1659720117 10682.7487537691 415279.983346599 379953.962356619 398656.966901473 367660.47667713 415006.784450917 420626.335363432 49006.7345094211 42046.8661188605 41487.3927923325 44783.9051854421 43436.0516676064 43532.2816589273 8684.70231302642 5732.71749986672 6253.8551707567 4363.03618044041 6207.47102028901 4778.49051633778 111003.142114652 111958.646832177 116724.93265401
POS_10368 5.425 547.18805 [4a,7-Dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate [M+Na]+ C25H32O12 LGFYNKGLEKBLDA-VMPITWQZSA-N COC1=CC=C(C=CC(=O)OC2CC(C)(O)C3C(OC=CC23O)OC4OC(CO)C(O)C(O)C4O)C=C1 Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.749 43724.6728371751 8951.46383379782 21277.0221873294 28891.0733627607 29223.8272665696 24956.1165609947 23189.1421325398 29476.8927144102 34282.1743019578 34733.2870163449 33546.787835375 36909.6038349294 5572.95930583898 15227.3513562309 17020.203942207 18040.5238270885 15410.866848305 15279.0316108298 7437.11394604692 5990.80160953158 7998.11850114818 6208.88436364963 18498.1707410588 6818.25917846211 27325.2188854796 27322.7769374951 28758.5763295008
POS_10397 14.206 547.46863 3-{7-[5-(1-hydroxynonadec-4-en-1-yl)oxolan-2-yl]heptyl}-5-methyl-5H-furan-2-one [M+H]+ C35H64O4 RLULTXPVFIKVJD-WIGRTZCBNA-N O=C1OC(C=C1CCCCCCCC2OC(CC2)C(O)CCC=CCCCCCCCCCCCCCC)C 0.849 1429641.35546112 1588932.16520055 1593054.97449673 1572013.52509765 1600180.6483497 1539081.80534661 170595.748817377 165451.807209683 176434.508439859 165195.665131764 167287.325597738 165145.201072349 821112.511167761 731026.414691101 762112.11789161 700538.130719027 812667.202580061 798392.14931162 536621.151730935 568962.751402197 595047.348453172 612202.401280022 611639.266979195 594151.181716882 862267.9131826 837080.551233456 862230.999165291
POS_10457 5.728 551.22412 Satratoxin H [M+Na]+ C29H36O9 MUACSCLQRGEGOE-MOCAONITSA-N C[C@H](O)[C@@]\\12OCC\\C(=C/C(=O)OC[C@]34CCC(=C[C@H]3O[C@@H]5CC(OC(=O)/C=C/C=C1)[C@@]4(C)[C@]56CO6)C)[C@H]2O Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.837 8005.56504970412 14450.4226612168 14655.7347649991 14229.0292834498 14858.9563561093 16822.070162464 20872.1996619206 26534.3685103188 20378.202159592 22307.0893859771 23460.2689933705 29280.6725548573 16197.488743318 18426.4437679859 16932.5640285317 17265.2296471979 16820.2107779057 18977.0361519969 6469.65164546998 7762.21912580102 7332.32418643616 7767.27547135162 8478.04349197891 9880.53752091407 16425.245139729 16965.6754422676 16425.0770538747
POS_10458 7.619 551.26129 Chaetoglobosin A [M+Na]+ C32H36N2O5 OUMWCYMRLMEZJH-VOXRAUTJSA-N C[C@H]/1C\\C=C\\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]4[C@H](CC5=C[NH]C6=CC=CC=C56)NC(=O)[C@@]24C(=O)\\C=C\\C(=O)[C@H](O)\\C(=C1)C Alkaloids and derivatives Cytochalasans Chaetoglobosins 0.761 9915.23860149555 9905.93796994737 9255.53684629111 11049.7729245071 10634.2036902158 11646.5509211154 6345.41707674575 6286.0641323332 3095.76599168762 4552.80621738948 7304.2890783889 3764.86152314376 640.205871406389 1099.93951132038 1143.19731254444 1148.9794687727 744.143921732205 1281.72697713841 477.064460417613 1739.28462075464 595.739020986457 1450.40473896755 1546.1425608517 500.446853356592 3294.16417966057 2372.71817062149 3302.60041008578
POS_10460 8.947 551.27948 Isogomphrenin I [M+H]+ C24H26N2O13 IKCBLEDGTPAJDE-VRFZYHLASA-N OCC1OC(OC2=C(O)C=C3CC(N(C=CC4=CC(=NC(C4)C(O)=O)C(O)=O)C3=C2)C(O)=O)C(O)C(O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.779 5160.14095581724 4142.9800963556 4289.27398349087 6310.78536837454 7801.32237060034 7683.07515669044 2112.05469357456 4348.97014685832 2120.07053556986 1711.19801875656 4222.83553760399 5030.36283822352 67739.9653399586 64564.7328869631 67657.131590388 63837.9341427389 69678.5838476804 61099.8156843912 1619.55827897479 1552.56884137028 3056.78328803432 2014.74678048181 1417.43821361569 1298.08769245836 18403.7343531596 18402.0484657729 19366.4244942464
POS_10472 13.601 551.42023 Lutein [M+H-H2O]+ KBPHJBAIARWVSC-UHFFFAOYSA-N CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)C=CC=C(C)C=CC2C(=CC(O)CC2(C)C)C Lipids and lipid-like molecules Prenol lipids Tetraterpenoids 0.887 13235.7042069922 7457.42957373176 4715.70481829008 9716.63249161725 6244.94012324369 10444.2958408523 1903599.26474012 2359303.11718021 2335039.56491281 2132568.39430531 2844750.01493907 1932089.02884766 571700.3778429 539863.80651905 529027.140738036 542057.372474172 584898.629258115 476634.014695854 218148.728017182 262075.768094439 284821.079888296 361360.778412098 222001.720200475 323381.34620985 979321.926924725 919039.950281582 902828.629002529
POS_10478 13.628 551.49786 Methyl 18-(hexadecanoyloxy)octadec-9-enoate [M+H]+ C35H66O4 RIJDLOIIODLITF-KHPPLWFESA-N O=C(OC)CCCCCCCC=CCCCCCCCCOC(=O)CCCCCCCCCCCCCCC 0.818 173898.741611629 153808.775252286 131870.946939465 143181.131777643 161038.583154917 180404.855697859 119754.72246564 125765.08522129 87691.0649372715 76961.996007756 123239.023093686 82352.5584271487 217032.476597798 156947.077765932 130261.028016243 126257.359006785 157672.026673979 135144.276959405 176536.346741097 190535.271026848 182293.653987056 240031.137613798 154675.558609559 191162.625235462 78847.5199981134 75202.4718883497 74642.6599283335
POS_10519 9.365 553.29559 (all-E)-beta-Cryptoxanthin [M+H]+ C40H56O DMASLKHVQRHNES-FKKUPVFPSA-N CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C Lipids and lipid-like molecules Prenol lipids Tetraterpenoids 0.774 14722.5501420692 10448.1056091482 11680.5582421064 18778.9518761641 20176.2252406658 11587.12461555 46306.8945242053 56557.3908550681 41224.1224751628 42649.0057981169 46899.0412019496 41778.4796126846 242744.051218469 238558.476322526 233572.989092635 235977.221313344 232674.625910952 238358.562239074 19611.3611472595 37906.9771471402 49069.9770781638 34758.2080889496 49595.6669740556 36934.1261177082 88214.6955274591 86922.1318239477 86892.2469235017
POS_1057 0.714 175.11841 Arginine [M+H]+ C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N NC(CCCN=C(N)N)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.939 743519.08771533 763181.664706512 830621.893919652 783409.75769858 800052.444583965 812827.177365075 2462701.7684415 2451359.90237285 2697038.73624392 2600126.68680776 2706021.60878663 2471283.57048344 1691876.66761018 1522240.08623697 1975089.24949785 1597255.94612034 1709269.7653096 1624593.38359546 663432.669831429 673923.764489291 713108.014263777 679562.124587301 706009.831576391 716911.860839444 1462513.32552161 1462618.51774877 1482143.84503239
POS_10617 10.572 556.27777 [Leu]enkephalin [M+H]+ C28H37N5O7 URLZCHNOLZSCCA-UHFFFAOYSA-N CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC2=CC=C(O)C=C2)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.707 10725.2266620766 10268.1659092743 9545.65415709777 10468.2125581309 9855.07337341754 11693.239823216 3548.86690912456 3380.88990772313 4067.36161732121 3311.67118212951 3814.20719134236 3983.39298461141 13185.2920581478 13919.6751781255 12483.2687126837 12282.9207307011 12298.6789632762 11537.3023196106 6198.13500985613 6907.58696495155 7121.76733427662 6100.53341744503 6383.43957249627 6608.13629455534 7582.99093701135 7412.40604046992 7410.87471327096
POS_10668 4.739 559.17847 8-Hydroxypinoresinol 4'-glucoside [M+Na]+ C26H32O12 GQLQVPZSTWXDBQ-ZOKOZUFBSA-N COC1=CC(=CC=C1O)C2OCC3C(OCC23O)C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C(=C4)OC Lignans, neolignans and related compounds Lignan glycosides 0.777 51821.2366102578 54063.2863319977 52438.4284557604 53052.6934995719 55258.6774131161 55730.7598385542 15024.6874837579 16660.8759095084 14530.559965057 14977.0027528129 16217.9814655355 17217.7901430531 7314.70332445751 7005.07664160609 6574.5789679758 7228.60658794577 6408.72737883078 6289.55558000159 9253.23736103734 9308.61269274415 8303.54883878984 9635.44188723608 9833.04778738943 9602.40745864933 15554.1848371642 16051.8701126489 15555.9356288415
POS_10673 6.257 559.30719 Dihydrocelastryl diacetate [M+Na]+ C33H44O6 SAOOBRUHTPONGX-UANCAJPASA-N CC(=O)OC1=C(OC(C)=O)C(=C2CC=C3C(C)(CCC4(C)C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2=C1)C Benzenoids Phenanthrenes and derivatives 0.83 619.45587065775 1222.2346147546 1044.68051201374 1299.04026194227 412.551701019672 697.074371640103 173473.519030411 201623.494581181 192488.301230589 196168.515376748 202946.051602018 220059.548536242 2403.53724352594 2320.74162585442 1577.10948475851 793.358270625734 367.917902725385 1522.85894768901 6092.63230678957 1644.71511092482 1719.60474263444 7047.78404607484 5989.33693182044 1575.76834097374 33137.3953059915 33137.4077454185 32862.5370094901
POS_1069 7.388 175.14696 4-(2,3,6-trimethylphenyl)butan-2-ol [M+H-H2O]+ C13H20O IMXWSBUOJQZJJZ-LDGXTIHJNA-N OC(C)CCC=1C(=CC=C(C1C)C)C 0.762 7619.22386212901 4380.19122822529 10750.5941819775 6008.78098099822 16244.4680479399 5036.85323985252 285269.862955687 289816.01441733 285081.557422115 290390.484115203 295578.819284845 304656.147361673 66788.3109461463 68518.1272813367 70159.7847115034 69427.5709979287 71496.1305555742 69478.6602884116 27541.704463959 40776.8158887792 38372.7015507546 38394.6065013649 36256.9090139902 34070.4487341787 117235.491828487 117515.644864901 117329.000003389
POS_1070 12.65 175.147 alpha-Ionene [M+H]+ C13H18 LTMQZVLXCLQPCT-UHFFFAOYSA-N C=1C=C2C(=CC1C)CCCC2(C)C 0.776 30341.6455204544 33625.6108143763 31245.6465826635 31850.5287558203 33180.2205195927 29921.5399420187 484326.810329793 520149.224375513 486301.83621262 513069.7128677 530671.430673988 540412.123532677 241571.576974071 235079.112228541 242240.602544412 242194.681995523 239175.2380294 249523.088344148 145207.356046118 157522.18472162 160447.570432479 157665.566107336 156231.744110721 160676.177379875 352052.441936299 348994.723166646 352054.049552152
POS_10712 5.534 561.15594 (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid [M+Na]+ C25H30O13 AEBORMNUOJEQOL-OWDFILOBSA-N CC1(O)CCC2C1C(OC=C2C(O)=O)OC3OC(COC(=O)C=CC4=CC=C(O)C(=C4)O)C(O)C(O)C3O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.79 21668.8834020475 17957.4572466577 18846.803114203 17002.2909878447 15564.5514301417 18153.8161469689 151309.461683372 142306.211631953 139166.590509353 141330.519355502 142801.392349154 139979.185024845 12171.3401170263 12377.8863519437 10962.3766221379 11439.0314748752 10893.2087464428 11938.2651620474 9618.21561948825 9276.91769283723 11530.3764226376 9158.72329444329 9615.22146663634 10625.9480166164 87165.0659441686 83003.5489157049 87173.0803759483
POS_10714 5.247 561.18109 2-[4-[4-[Hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol [M+Na]+ C26H34O12 AWTYKUNFPBFFHC-UHFFFAOYSA-N COC1=CC(=CC=C1O)C(O)C2COC(C2CO)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(=C3)OC Lignans, neolignans and related compounds Lignan glycosides 0.841 29068.9263020893 31883.6502197697 27795.929449778 33436.3259494451 32732.3536435946 31907.63000356 18535.4378682321 11214.3172408905 13861.8676726417 11750.5931118621 25441.5652090941 16457.9920395025 9385.65216385848 13814.4039468717 10137.4127826297 8349.32438784293 9931.05141457534 10314.3558877088 6792.58626147277 6879.24862557527 8668.08974121172 7523.81949255138 9321.07199875905 10479.2343858126 19327.797261428 18159.1337860756 18125.4897870405
POS_10715 3.529 561.18842 3-Hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-{4-[(1E)-3-hydroxy-1-propen-1-yl]-2-methoxyphenoxy}propyl beta-D-glucopyranoside [M+Na]+ C26H34O12 XBTCTDQFKYYTLT-JPNAWLBCSA-N COC1=CC=C(C=C1O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)OC3=C(OC)C=C(\\C=C\\CO)C=C3 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.869 19428.976905242 18453.7257802975 19771.5464505218 17430.5901047219 17760.139721046 15219.0756978416 4949.74558995103 3979.66198931812 5513.46670315335 5154.68831150306 3487.69438071449 5521.2428169822 3587.85323061103 3884.05990532616 2895.62949328736 2615.37421114423 2862.67552575511 3054.16841848079 3712.19607848904 2728.20446960143 2961.68648196239 3560.61293782354 4043.88109282576 2831.21444502118 5205.7695560103 5796.03398730931 5187.08296866957
POS_1076 5.085 176.06909 Indole-3-acetic acid [M+H]+ SEOVTRFCIGRIMH-UHFFFAOYSA-N OC(=O)CC1=C[NH]C2=C1C=CC=C2 Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives C00954 0.89 2421.73417792824 2626.88210467817 2941.27499968424 2341.9322685331 2511.28552373768 3003.44528385773 3968.54316171964 3950.06276887114 4203.70058373616 5624.9903085597 4179.63982343188 4615.59665331253 3193.05635420108 2850.71991721412 8691.69025088357 3877.71887442778 2302.57059761317 3338.2515372125 37740.4429147479 40295.467083558 40364.621563478 40180.507405839 42424.3251850615 43377.0789387831 9961.61762907444 9961.67466691829 10010.1738282393
POS_10782 7.209 563.26874 (1R,5R,6R,13R,14R,16S)-6-(3-Furyl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0~2,11~.0~5,10~]heptadec-10-en-14-yl 2-methylpropanoate [M+Na]+ C31H40O8 OTIOLMDUPDTDHA-ALMXKVGNSA-N COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)C2CC3=C4CC(=O)O[C@@H](C5=COC=C5)[C@]4(C)CCC3[C@@]1(C)C2=O Lipids and lipid-like molecules Prenol lipids Triterpenoids 0.744 2026.29015580666 1099.77035176266 433.452569046344 1772.45727302003 2622.03383160256 1261.27773467393 93262.0390886835 90579.0217604369 89482.4295978704 83173.9586606919 90406.8736095949 94008.9848072713 12987.4670107366 10182.7742249386 11784.5790981778 10994.4837229385 10482.4106275868 12564.32715828 15852.3861442998 17379.2191673851 17584.2266295896 17991.3120448133 17046.5534834752 17781.174487835 40090.7231136959 39341.1851090086 40090.1542069555
POS_10821 5.134 565.14746 Isovitexin 2''-O-arabinoside [M+H]+ C26H28O14 ACRIYYKEWCXQOS-XAYOXWHSSA-N OCC1OC(C(OC2OCC(O)C(O)C2O)C(O)C1O)C3=C(O)C=C4OC(=CC(=O)C4=C3O)C5=CC=C(O)C=C5 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.811 34215.5649372336 35489.319296803 34099.6803083588 38560.7404432982 37697.7335830404 37670.7278255314 80787.7875098466 75449.7146519956 79877.7949233282 81261.2407934191 81696.5363419171 79245.9269858777 2520.32687419505 2597.07896292741 2717.83188532469 2576.60499637714 2620.47422880524 2447.72934347476 1806.82021114281 2097.49156620978 1827.05800481127 1391.48582889917 2111.75461879307 2071.16757421445 23220.025506894 22874.7169538247 22946.4894669627
POS_10830 11.553 565.39886 3-Hydroxy-3',4'-didehydro-beta,psi-caroten-4-one [M+H]+ C40H52O2 JQSLJBXSPJMQQS-ZGZGHAEGSA-N CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C Lipids and lipid-like molecules Prenol lipids Tetraterpenoids 0.87 842.55766803487 1113.18117576648 1001.6798680186 1213.1350270299 1542.29018844953 1328.34756210416 702444.850351071 688724.764992296 668671.150183608 675537.706304065 679333.874230202 643728.437202689 134123.273536479 107379.551119652 145439.519622166 137813.507183238 128607.084127297 139068.174623173 45827.8402428332 48094.6269341076 51901.0817697411 44420.9928703468 52614.8151460937 50976.9099113257 243732.999924971 241380.55924925 247126.856090674
POS_10867 12.198 567.41528 4-Oxogazaniaxanthin [M+H]+ C40H54O2 BHDQEDUHXBQKIH-APUCIYKZSA-N CC(C)=CCCC(/C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C Lipids and lipid-like molecules Prenol lipids Tetraterpenoids 0.762 6320.70051595338 9317.97965996084 8518.27766718506 4423.1135347681 9023.59048404044 9647.46870185178 682920.188688866 644235.162489811 666936.828883513 656320.427619759 678645.407165291 690674.258302193 173900.295154644 166571.625418665 165583.764217233 171039.278604107 162115.638874361 159896.885307411 95612.1522970946 91560.6392195888 93093.9877595419 97523.6399039966 94802.2540211583 94237.9578334606 327309.76029166 320056.101703945 320061.141283959
POS_1088 6.57 177.05209 7-Methoxycoumarin [M+H]+ C10H8O3 LIIALPBMIOVAHH-UHFFFAOYSA-N COC1=CC2=C(C=CC(=O)O2)C=C1 Phenylpropanoids and polyketides Coumarins and derivatives C09268 0.779 65628.4300732375 34001.5253904145 46853.0876943968 18970.7870979667 44551.5110000788 51076.6630247297 21664.1610520813 86747.2075203026 40394.1830022803 40856.2346250557 62136.1488831891 36575.4093402549 76891.4295047887 63155.1097604672 73073.8167924312 79742.2014539024 75192.6497848206 66950.7844304369 31671.7459695338 36501.5654609622 50578.936167481 16452.6747889343 31662.3221007747 31551.7467984976 59504.0323793581 59495.9817807713 63618.4416694768
POS_1092 4.976 177.05222 Hymecromone [M+H]+ C10H8O3 HSHNITRMYYLLCV-UHFFFAOYSA-N CC1=CC(=O)OC2=C1C=CC(=C2)O Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins C03081 0.727 45310.5045020601 38024.5585792005 35552.1350147324 34892.2779611222 39594.9141018786 36310.4499423037 101606.835833922 41569.4882745986 111857.512047158 100118.63565246 111881.928246502 100752.101091976 55403.5099346519 59169.5040655079 59682.8443527178 57861.4645713313 62169.4054324578 59679.4572948119 54377.0819787007 45831.8093366921 53417.8629904846 51563.6716859324 51280.3551265193 49996.3541573239 75695.5621851391 73122.7024943802 75694.3094260063
POS_11004 11.655 573.47638 3-{7-[5-(1-hydroxyhenicosa-4,8-dien-1-yl)oxolan-2-yl]heptyl}-5-methyl-5H-furan-2-one [M+H]+ C37H64O4 FGFWSFXBCSXBEY-MLPZMSAMNA-N O=C1OC(C=C1CCCCCCCC2OC(CC2)C(O)CCC=CCCC=CCCCCCCCCCCCC)C 0.702 377797.968101229 9398.4928075696 76022.7436211641 27280.4700109147 23870.2496344918 16245.3827597789 81566.3506585493 224458.986435973 135631.365816621 274452.827795125 285551.273320484 183416.68068831 32075.499512693 100030.191115826 177149.780290287 236856.757915701 17349.2971771205 196795.083606379 207303.389757567 151714.475744098 81176.165788241 117025.874815844 7753.81556365832 119984.218645359 2309.64501906126 3620.84904959171 2310.33650689554
POS_11040 3.915 575.16919 2-Methoxy-4-[tetrahydro-3a,6a-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenyl-beta-D-glucopyranoside [M+Na]+ C26H32O13 IBQVOWQTGYYRJP-CPNFYLCOSA-N COC1=C(O)C=CC(=C1)C2OCC3(O)C(OCC23O)C4=CC(=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C4)OC Lignans, neolignans and related compounds Lignan glycosides 0.832 56558.6891886995 52749.8972559635 53089.7827652995 45496.9616000067 188349.096374417 195930.75760188 6359.18849746886 9201.80074391332 3916.24350708885 3754.55328799878 3293.4888976474 5897.89543184402 594.540943410103 796.650324122849 382.178419381439 651.241988689181 339.457023096456 449.618100178568 1704.85654514035 1532.39535476196 1881.38977241863 2028.38480080217 2062.92868788975 1840.38738398884 8228.1979534235 9160.29167171709 8133.29277433175
POS_11044 5.696 575.20593 Lyoniside [M+Na]+ C27H36O12 GWDZRGQRNHELQM-UHFFFAOYSA-N COC1=C(O)C(=CC(=C1)C2C(COC3OCC(O)C(O)C3O)C(CO)CC4=CC(=C(O)C(=C24)OC)OC)OC Lignans, neolignans and related compounds Lignan glycosides 0.787 79207.2786928057 85153.6941422895 76888.4078276263 84988.7443357179 89470.5054806522 94504.7890286454 31412.0741355633 28246.506997729 31018.272518165 30290.9712476715 31827.5472540524 30221.4710674192 40240.2024995987 44609.2761603857 45142.6862362348 46742.0342744741 39037.3357443181 39650.9393323337 23633.9849413889 24273.7661212209 25239.3310116394 25536.5637736644 24247.4117162606 25755.074960689 43521.8431615847 42532.3417728603 42529.4945383907
POS_11148 5.221 579.16626 Vitexin 2''-O-rhamnoside [M+H]+ C27H30O14 LYGPBZVKGHHTIE-HUBYJIGHSA-N CC1OC(OC2C(O)C(O)C(CO)OC2C3=C(O)C=C(O)C4=C3OC(=CC4=O)C5=CC=C(O)C=C5)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.855 254.783627758625 705.416095962795 278.56666250077 501.724636613062 473.246427821057 584.451417224198 68954.8825584756 63508.5887610309 69282.6067165943 70566.0678852977 66145.300686329 76684.5228869617 3393.25689897834 3556.79592220553 2524.92251604072 2470.45786045226 3497.06777347896 3428.63016334265 1984.1060979473 1964.85375114895 1511.43365197728 2755.46336952642 1531.53094481725 2242.60441193405 16971.9127495452 16956.981684774 17225.4682138434
POS_11179 4.483 581.14697 Luteolin C-glucoside C-xyloside [M+H]+ C26H28O15 XBGYTZHKGMCEGE-MCIQUCDDSA-N OCC1OC(C(O)C(O)C1O)C2=C(O)C3=C(OC(=CC3=O)C4=CC(=C(O)C=C4)O)C(=C2O)C5OCC(O)C(O)C5O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.788 2013.73058370158 576.450074218909 629.969813430083 2684.69628860403 474.838080872383 408.984198505027 33011.1571479969 51771.5423405239 48358.7755866757 36511.1943154643 54121.1486506538 55919.2818361507 2682.16134527851 2993.09673248639 1581.74539096991 2570.1969759399 2879.66525509152 2616.83890122237 838.312942403421 524.886505797117 1184.65619054173 640.500379144726 379.155746199171 450.531482914065 16034.8914827963 18412.3447466593 17782.0000276773
POS_11186 9.91 581.30719 Cyanidin 3-O-beta-D-sambubioside [M]+ C26H29O15 ZPPQIOUITZSYAO-AOBOYTTNSA-O OCC1OC(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C4=CC=C(O)C(=C4)O)C(OC5OCC(O)C(O)C5O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.768 8207.87089375168 4864.17131807809 4477.85210347917 2449.06736651348 2922.36217460406 3912.94245820411 27920.4641806563 14502.9681267972 11909.1099804486 11241.6779655507 9684.16152017106 8672.84564054349 2515.69692073193 1988.14421668423 1693.77019803227 1636.51096394471 1350.20050431516 2782.90117760023 905811.452106316 932542.830658633 961887.530578516 964862.228148293 948541.940147137 981315.050396213 238770.045963131 238770.105094835 238979.559902934
POS_11233 12.817 583.40582 Diadinochrome A [M+H]+ C40H54O3 USOIUYXBYYVLLZ-PMBXBIOBSA-N CC1=C(C#C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)[C@H]2O[C@]3(C)C[C@@H](O)CC(C)(C)C3=C2)C(C)(C)C[C@H](O)C1 Lipids and lipid-like molecules Prenol lipids Triterpenoids 0.834 5218.69113311629 724.587597410911 1572.83091763259 831.573893175834 720.357962398984 696.039285584345 331223.573494494 366993.280649627 362960.306035177 321305.865400345 341971.190772153 395008.774200141 66448.2931297998 77666.7415606229 93393.8879275801 102526.709070537 101214.033808474 75011.2888677063 43727.4238679991 58083.3896069885 61584.7842512456 53393.499682851 60026.4137557764 61252.9310937235 128834.499476075 119675.950533252 128810.871304991
POS_11297 4.622 585.2663 (1R,3aR,3bS,4aR,6S,7S,7aR,8R,8aR,9aR)-1,4a,8-tris(acetyloxy)-2,2,3b,6,8a-pentamethyl-4,9-dioxo-tetradecahydro-1H-cyclopenta[a]s-indacen-7-yl butanoate [M+Na]+ C30H42O10 JQCBBCVOQHOGTI-HROOPKDASA-N CCCC(=O)OC1C(C)CC2(OC(C)=O)C1C(OC(C)=O)C3(C)C(=O)C4C(CC(C)(C)C4OC(C)=O)C3(C)C2=O Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.802 3478.88487445719 3079.58753999919 4369.12701236814 3139.16316127254 2859.74898846119 3354.19995724147 2552.94686062608 3199.34299525037 1837.51146146754 1939.27363129118 2502.32833381217 1394.90192576562 69916.3956095823 61298.9949912289 66336.4124144955 68017.6826480864 68612.9110529106 67384.6599785753 903.252478276853 425.179279054208 1010.53748043951 1744.79942113247 516.696315129647 885.189619823056 19841.526537843 19843.6839501719 19664.0741794173
POS_11320 4.83 585.3255 Lappaconitine hydrobromide [M+H]+ C32H44N2O8.HBr CFFYROOPXPKMEQ-NEFIHXMDSA-N CCN1C[C@@]2(CC[C@@H](C34[C@@H]2CC(C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C.Br 0.743 30626.9907125607 17362.5212851375 13405.5879299606 7153.06455204653 10081.8062756518 14153.7206547133 117264.361220737 95777.935194525 48235.2816602252 126260.837667635 135599.953453293 36206.4317516878 31990.6680018372 24894.6743612486 25204.0406217829 32048.3041670235 9724.06903717401 31060.1555006669 20816.1624907426 23737.0102538956 17047.195886428 31064.6661570345 20161.6911354498 9027.98994356982 88784.9993367827 59675.6026174163 105028.182288519
POS_11334 13.047 585.42603 Antheraxanthin [M+H]+ C40H56O3 OFNSUWBAQRCHAV-OYQUVCAXSA-N CC1=C(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1 Lipids and lipid-like molecules Prenol lipids Tetraterpenoids 0.709 11717.514334097 14379.6965829866 17865.4885852546 18161.3468901694 3471.95018595021 15779.579502713 140525.662317647 97147.6531072005 104022.169761845 86811.4612086005 117751.823692253 115374.443694241 116234.063041756 109022.005781654 120416.217631937 51665.2476976228 89417.1388058547 82188.5952504199 54217.4836697928 30114.384855294 34682.0824785545 30019.3641438262 17724.9043066157 32341.6007551604 59064.820405562 59792.7735227233 71360.3204369754
POS_11372 4.278 587.19037 Benzyl 2-O-(D-apio-beta-D-furanosyl)-3-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside [M+Na]+ C24H36O15 XRUAMQHLDNCEHM-IEMCRNCHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCC3=CC=CC=C3)[C@@H]2O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.773 54894.3996439259 51957.428412382 53798.6991515229 55571.2210075632 51931.7986779151 55995.8329977027 15718.518742797 14534.3132632789 13666.8021172263 22990.819807098 15258.0535467648 14687.209734783 9133.41125763138 9135.21502928184 8931.88802912584 7953.37359726473 8249.38896871761 7984.43772184528 37945.744944811 58665.8294114688 40418.285334597 41423.5190232123 41508.4711081778 41113.0748516318 27625.2207275587 27261.958339302 27249.6815085794
POS_11373 4.485 587.19299 Benzyl 2-O-beta-D-glucopyranosyl-6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside [M+Na]+ C24H36O15 RNYROHPATJSIAO-LGLSMWBYSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O[C@H]2OCC4=CC=CC=C4)[C@H](O)[C@@H](O)[C@@H]1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.772 20977.4078148672 19659.3299477205 20409.4103193319 21108.3935183437 23577.2008999472 22204.7678484592 11303.4933827866 11219.6349991304 12415.7173132891 10501.0351389904 10330.9503880029 11414.2093294774 48921.8566305703 46542.8318381581 46859.6539700374 47479.2009306262 47402.0810360017 41242.79221522 14452.8670318601 12557.3472984146 12790.5767811718 14891.2196847132 15486.6969015624 15165.4984686953 23424.368609022 23426.5595137165 24139.3383173959
POS_11377 11.737 587.33173 Anthranoyllycoctonine [M+H]+ C32H46N2O8 NNDHDYDFEDRMGH-CAEIVAEBSA-N CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@](O)([C@H]5[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14)OC)COC(=O)C7=CC=CC=C7N Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.72 15470.3983898522 5978.72247983574 9317.33346333433 11175.5960523854 15118.6715548822 22348.0825862709 10902.6379649982 8669.80734746941 10804.0718088582 5247.05226693036 15584.4817392024 16706.7227491676 12793.6538811408 12564.4272084187 18706.6454561384 15136.8546745316 12428.7105071761 20908.2237342536 4165.58167687618 5980.53400497274 5344.71029285074 7226.4965970825 8424.74551834686 11104.9274099757 11962.0127296008 12484.5373085429 12592.2060044779
POS_1141 4.604 179.06667 Methyl 4-hydroxycinnamate [M+H]+ C10H10O3 NITWSHWHQAQBAW-QPJJXVBHSA-N COC(=O)/C=C/C1=CC=C(C=C1)O 0.764 17033.1683253318 18568.2269722836 20958.3781077505 19976.9387171828 22368.6588233604 21243.0418771204 39928.1491480425 42368.0934993735 41146.2919709524 41516.3025727271 44915.7911475387 27769.6666035257 10108.3865060764 15117.303010077 15088.2152057236 15516.641965925 12051.9580077328 11825.3952368294 9928.98180646602 10724.4724848607 13859.1543157912 11239.3294983712 10099.2645486089 10909.6480887067 21619.89696878 21623.7625464772 22025.1606851954
POS_11411 4.755 589.14789 Jaslanceoside B [M+Na]+ C26H30O14 MGEVYVDQMTWJNV-HOPHSATRSA-N COC(=O)CC1C(=CCOC(=O)C=CC2=CC=C(O)C=C2)C(OC=C1C(O)=O)OC3OC(CO)C(O)C(O)C3O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.767 28010.1630919675 28403.2903881387 26406.0811632373 26963.7427433953 26520.1485189904 25604.1216939736 8525.17805762252 16983.3719396379 20488.0001310172 20590.1913632641 21502.5114847213 23021.2999423329 78011.6694205359 75761.7811502271 72787.2172209969 68909.7995160382 60291.1527182027 69878.2039647382 6783.85327621943 6325.31519422165 7391.02235514977 1879.6569423848 5002.73520684997 6642.29807796378 23536.7030127546 31674.865607031 23389.1294268335
POS_1142 5.165 179.06914 4-Hydroxy-3-methoxycinnamaldehyde [M+H]+ C10H10O3 DKZBBWMURDFHNE-NSCUHMNNSA-N COC1=CC(=CC=C1O)C=CC=O Benzenoids Phenols Methoxyphenols C02666 0.845 29291.5466648912 32718.8857261477 29800.1327463389 31805.2397024993 32238.0359216167 31587.6560717043 39655.6450584088 39573.1364310055 41988.7516583893 40576.8994319699 36994.3708405683 39990.4024804359 35744.1915800925 37144.8558575371 35548.1755140247 36923.8560523203 36011.3580006653 32599.4893181363 29420.8608944214 26868.5613799939 27576.0261485448 27097.5933551617 29978.0547391952 28333.9163336612 27672.9032229895 28574.4171585292 27673.4398059326
POS_11432 13.956 589.47699 3-{12-hydroxy-12-[5'-(1-hydroxydodecyl)-[2,2'-bioxolan]-5-yl]dodecyl}-5-methyl-5H-furan-2-one [M+H-H2O]+ C37H66O6 VFGUSTAQETWXSD-CWBQBTCINA-N O=C1OC(C=C1CCCCCCCCCCCC(O)C2OC(CC2)C3OC(CC3)C(O)CCCCCCCCCCC)C 0.794 321784.603046287 309669.17663857 219900.105174142 256512.116496162 332413.497140171 242208.371923523 651129.172263729 709089.991580842 677225.012560442 593102.438005946 709008.475793293 719784.022851833 826018.664585581 958350.895387205 954949.011386274 919832.744821251 879392.450945993 865661.257506381 349709.136762599 370269.557553153 305764.631965448 376400.044760237 391391.770483636 351247.024536374 606158.273217404 598755.653197575 606167.065344056
POS_11471 4.988 591.17664 5-Methoxy-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one [M+Na]+ C26H32O14 PAEOIXITAYMQRF-BYSCJPLWSA-N COC1=CC=CC2=C1C(=C3C(C)OC(=O)C3=C2)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.796 66808.0152383867 57259.9816034043 60305.1119875653 78729.4116718565 60675.0067095606 40874.7559677548 31840.2575921219 49765.3890105554 40668.5983102361 52917.4815547466 48187.3692087045 60329.7006560866 53728.5648005321 30450.5661246533 40324.3948912897 48702.9187887508 36000.5452708188 53474.8998054834 31712.7112677868 41849.5495675473 36679.1175592072 52198.924685703 56290.2711104751 34006.3057735235 35875.1960969358 34111.304998755 33818.3274967669
POS_11523 13.425 593.27161 Deoxykhivorin [M+Na]+ C32H42O9 SUQFMFHTLHMZNM-SLBLICBISA-N CC(=O)OC1CC(OC(C)=O)C2(C)C3CCC4(C)C(OC(=O)C=C4C3(C)C(CC2C1(C)C)OC(C)=O)C5=COC=C5 Organoheterocyclic compounds Naphthopyrans 0.749 387771.71414123 407778.869335118 429368.356136657 88450.9282576047 352903.28685838 23683.7030595239 191180.022757348 191552.827256145 34480.6674070203 712334.756314812 211245.374667293 959044.822944077 33891.2669633333 28066.4949805495 31279.5055928329 56484.7354613723 54109.6450874374 76053.0506272938 27930.4485974404 22247.1753785825 303786.70817654 26133.9574579916 406630.909504779 30539.7494758665 444770.242147247 485570.752920505 552912.215090644
POS_11524 13.64 593.27197 Pheophorbide A [M+H]+ C35H36N4O5 OINDWIFDMFYGDX-UHFFFAOYSA-N CCC1=C2[NH]C(=C1C)C=C3[NH]C(=CC4=NC(=C5C(C(=O)OC)C(=O)C6=C(C)C(=C2)N=C56)C(CCC(O)=O)C4C)C(=C3C=C)C Organoheterocyclic compounds Tetrapyrroles and derivatives Chlorins 0.843 246081.951453706 8165195.72754298 12319195.0695486 53415.9778664736 4686457.72072496 20088.1637254525 557987.52060932 688008.949545509 639361.376294078 582154.367032661 463278.245498444 863536.444907521 24406.842769182 44867.8172153944 12064.199868357 30428.8183663657 42634.0354078674 1789891.42543112 1175522.2223878 1405361.68136557 772277.131869724 9477.2853651303 991797.957753971 933582.320523998 339962.194746548 1154512.04221438 1351829.27341049
POS_11658 12.411 599.40155 Crassostreaxanthin B [M+H]+ C40H54O4 LGLPDUBVWXHHHU-ZCJJJFIZSA-N CC(=O)C[C@@H](O)CC(/C)=C(C)/CC(=O)C(/C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C#CC1=C(C)C[C@@H](O)CC1(C)C Lipids and lipid-like molecules Prenol lipids Sesterterpenoids 0.817 410.105585783162 1080.80825699429 440.037838587896 526.777221770163 92.0642849385004 131.1738551507 498823.422672811 497617.73602224 470681.175643407 521031.303766211 504310.559110295 427619.372893622 44353.2000665337 78596.4983746957 21971.0256768985 44612.7493669158 38318.2292663511 87358.5340464104 14618.8286859896 23822.4968672213 4771.91742286352 21801.2900283973 6845.37080399779 8971.17132980614 116005.30625638 101596.830585054 115829.807940942
POS_11669 13.565 599.4765 (3R)-9'-cis-1'-Methoxy-3',4'-didehydro-1 [M+H]+ C41H58O3 ZXONBNBMIDUHPG-RRRRBZLNSA-N COC(C)(C)C\\C=C\\C(C)=C\\C=C/C(CO)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C Lipids and lipid-like molecules Prenol lipids Tetraterpenoids 0.712 256216.904005001 229998.88681215 176713.379809173 219227.378230028 896513.520769221 167164.396402372 1037683.45382249 1119968.35899061 1584296.1540049 1375024.92517524 1473913.15635108 1718872.95523355 2250426.79293876 229250.568688548 1935309.07539699 1865020.54357221 1590251.04616841 2026208.15268851 645782.247919403 406004.683194942 1074052.42317864 1343643.92244055 1129454.64994473 341573.752575166 1314606.86944064 1167720.11869168 1314979.1077057
POS_11691 4.233 600.26288 2-[[5-(4-Hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol [M+NH4]+ C28H38O13 MLMDACHSXKCQIF-UHFFFAOYSA-N COC1=CC(=CC(=C1O)OC)C2C(CO)C(CO)CC3=C(OC)C(=C(OC)C=C23)OC4OC(CO)C(O)C(O)C4O Lignans, neolignans and related compounds Lignan glycosides 0.735 4805.85151385481 5289.04012722336 5304.07356706539 4734.60797287129 5087.46802027101 5534.54187726641 30379.1101003397 33531.3918123081 32081.6095396161 30385.701082394 32992.5104857427 30336.2458481314 11316.1672905246 12733.5381162202 11957.983094535 10151.3218157885 11248.8255528471 9945.00884822199 8783.86013180484 8504.57004044576 7655.03808897478 7419.57469797543 6970.30536297552 6503.86727500321 11433.3994264254 11420.0934840453 12955.2399912872
POS_11724 11.85 601.42114 Nostoxanthin [M+H]+ C40H56O4 JVPASJUYZJKFHY-HWFHZMFDSA-N CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C)\\C=C\\C=C(C)\\C=C\\C2=C(C)C[C@@H](O)[C@H](O)C2(C)C Lipids and lipid-like molecules Prenol lipids Tetraterpenoids C16284 0.737 3055.17158954723 757.691712530631 460.093225678203 907.767916355713 667.668190569036 483.834410256935 1647483.27622575 1805855.55951935 1752115.59571883 1842967.11615501 1676521.73450755 1779236.98293593 168592.275053706 149136.181490073 174650.196929846 162020.865586039 135829.494883448 153475.678170759 66475.441639544 52986.0771292674 48802.7907088961 52590.6595229824 43774.0729747435 60485.6395140602 501246.918821249 501259.564609084 498738.023388665
POS_1174 0.658 180.08614 D-Glucosamine [M+H]+ C6H13NO5 MSWZFWKMSRAUBD-IVMDWMLBSA-N N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates C00329 0.812 239520.552569807 230201.050002335 226278.475649872 228814.969188887 239607.764236181 237129.865863786 668788.519214484 681494.827794244 760601.601978037 721474.053116707 697107.449746492 772631.025790927 453688.26095742 474835.489609097 463541.244235202 490862.592156955 470208.000693244 481682.737640792 450626.761846243 452636.301015604 488184.504986986 502914.280124093 507519.782477854 478471.254675194 463097.877471751 479756.618576666 462318.612711441
POS_1175 10.975 180.09692 Tenamfetamine [M+H]+ C10H13NO2 NGBBVGZWCFBOGO-UHFFFAOYSA-N CC(N)CC1=CC2=C(OCO2)C=C1 Organoheterocyclic compounds Benzodioxoles C07577 0.709 6713.27345925694 8009.68544035048 7581.33373432538 7337.45994021446 7486.24962694812 7059.67310309649 24706.894724054 25013.8454284371 24282.2337688155 27125.2054316792 26014.3373523239 26018.038542768 69424.9281631615 69767.0332321356 71629.0595108067 70922.4973187798 69514.425378471 71872.0818919644 7258.79240709959 8008.6936664431 8388.19787946279 7563.1957735506 7962.63414145228 10042.4940382058 32562.948780828 32266.8368227598 32266.2348262325
POS_11762 5.715 603.16724 Naringin [M+Na]+ C27H32O14 DFPMSGMNTNDNHN-CSIAVLANSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 0.83 907.901897383171 889.469988872508 620.338234880401 610.195319845307 825.522745932994 782.90200566475 3074.35702341268 4340.40550362354 3805.94420811048 6826.62827914399 3690.56645543183 3146.97875055833 146159.968612602 143410.491327812 140184.20838359 147825.722458448 154769.744713009 148342.62806227 3261.14560704424 3960.45076616476 3821.02211829916 4266.15556393727 3541.96066252608 4898.32345503947 13477.8494808975 13479.6036972012 13301.4595697977
POS_1179 9.709 181.04854 Aspirin [M+H]+ C9H8O4 BSYNRYMUTXBXSQ-UHFFFAOYSA-N CC(=O)OC1=C(C=CC=C1)C(O)=O Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives C01405 0.934 10220.3838379241 11128.5150645195 14686.347907539 11141.9681571474 11956.480595456 11992.0041482447 5039.044241002 5918.7009716529 4546.74313477414 8492.4700533337 5450.6954405816 6117.30714943314 10350.8718910741 10923.2207236918 10780.8108614708 9767.96229808611 12866.4762585338 12414.8908733733 8426.72666428325 11376.4039756444 10591.8263835417 10232.8703612696 13726.5041015573 10867.306916446 9692.89644218183 9790.01271092476 8965.92611053415
POS_11804 5.615 605.21857 Diadinoxanthin A [M+Na]+ C40H54O3 CQEFYCLCHZUMAF-ACABJTFYSA-N CC1=C(C#CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC23OC2(C)CC(O)(O)CC3(C)C)C(C)(C)CCC1 Lipids and lipid-like molecules Prenol lipids Triterpenoids 0.79 73899.2638051042 74866.8156636822 70918.5588859786 74520.1372053279 74193.9907895234 76877.2025965254 23395.7014765037 26900.5907572053 26730.0531618714 21233.2828535625 22460.3584387189 21817.1189529954 21931.4943551493 19840.7585340143 21553.1710650796 22023.3263227202 23156.5327769676 17929.8382684261 9382.94311291726 8017.91149019717 9014.95411195159 8566.91474129512 8539.98194035646 8814.60011213746 23765.9452268354 23881.5570497261 24976.8173101626
POS_1181 5.004 181.08414 Isopropyl 4-Hydroxybenzoate [M+H]+ C10H12O3 CMHMMKSPYOOVGI-UHFFFAOYSA-N CC(C)OC(=O)C1=CC=C(C=C1)O 0.704 40196.4764967445 37663.9727973693 38924.7437113929 40414.01416447 41980.3986230592 40685.864293002 39633.4755063566 36625.3382639478 28119.0109625883 30901.6996848033 27259.2657757586 37335.2337087334 51035.6148039219 48324.0842160994 50026.450488797 49832.0648955569 58101.9033074239 58582.3117585466 30718.6775627855 35569.5219929743 30238.2313798665 31834.5729097279 32743.2842422196 19818.7489171769 41978.750222759 41985.6448658568 42516.1542191621
POS_1188 7.304 181.12051 Jasmolone [M+H]+ C11H16O2 SVRKACAGHUZSGU-SNAWJCMRNA-N O=C1C(=C(C)C(O)C1)CC=CCC 0.748 5986.80930458353 7091.14520337369 9594.23650392719 6690.56417055796 14987.141781104 6421.68814180952 532743.782375433 537277.160298452 559472.347237045 569014.954274225 585884.892373454 567703.686250561 84408.4469590872 92698.0677135655 95419.7230011362 92112.8793368338 97606.1323881841 93100.1200747196 51677.5006109645 48492.3626645476 50279.7578600385 50821.0871203907 52079.4538317566 55402.4910463262 195175.092519575 193784.895545923 193777.082703401
POS_11973 11.762 609.26514 Isoreserpin [M+H]+ C33H40N2O9 QEVHRUUCFGRFIF-UHFFFAOYNA-N COC1C(CC2CN3CCC4=C([NH]C5=C4C=CC(=C5)OC)C3CC2C1C(=O)OC)OC(=O)C6=CC(=C(OC)C(=C6)OC)OC Alkaloids and derivatives Yohimbine alkaloids 0.753 36763.7749098585 974.557596440997 26746.0533331096 1218.27108595827 476.486329246359 199.406539199008 79495.9058965977 91105.344440455 65768.870915454 86608.3992650962 96862.3370882921 102016.659461893 58210.3439868142 60123.9584036102 80133.1704408285 98326.4669403947 106478.924336867 101602.419334193 48776.3643070743 19209.7823268678 54317.2279541461 40980.1577177834 40616.5746706996 33644.1182229077 57199.7596635911 49995.0029379848 57176.6906926101
POS_11978 6.123 609.27917 Reserpine [M+H]+ C33H40N2O9 QEVHRUUCFGRFIF-MDEJGZGSSA-N COC1C(CC2CN3CCC4=C([NH]C5=C4C=CC(=C5)OC)C3CC2C1C(=O)OC)OC(=O)C6=CC(=C(OC)C(=C6)OC)OC Alkaloids and derivatives Yohimbine alkaloids C06539 0.836 1619.05699595356 1255.43084294856 895.571161746184 847.67731193332 928.350141815094 743.535580852673 10753.6460927424 10337.2871108587 5351.99457940846 10099.4340662344 11464.2389008803 10983.7505097512 31355.5063077717 43592.6577436726 23539.2627327751 41542.3246889698 43431.104436843 39649.6428340146 4833.90043936307 5167.59050009829 5515.32269101846 4117.91912582199 4783.7437359762 5776.07502470976 16477.0607907517 16475.1791090057 17312.1656398684
POS_11979 9.822 609.30206 Fangchinoline [M+H]+ C37H40N2O6 IIQSJHUEZBTSAT-VMPREFPWSA-N COC1=C2OC3=CC=C(C[C@@H]4N(C)CCC5=CC(=C(OC6=C7[C@H](CC(=C2)C=C1)N(C)CCC7=CC(=C6O)OC)C=C45)OC)C=C3 Lignans, neolignans and related compounds 0.796 6788.08602612404 3184.29653127528 2501.18243940821 2570.82871013347 2159.99595413292 2757.84547717868 15449.9078285764 11501.4182238766 9257.80689045917 8541.27187008894 7114.76681569582 6475.13729900904 1453.50858417043 1957.73543978006 1047.12561123138 635.551130256865 1631.41468422161 2378.35757833703 141157.246163898 160616.918362735 154890.79261753 144629.189569009 162857.506219106 168298.079612092 51326.6815924051 40890.2635599743 50365.4199694537
POS_1198 7.614 181.15633 12-Hydroxydodecanoic acid [M-2H2O+H]+ C12H24O3 ZDHCZVWCTKTBRY-UHFFFAOYSA-N OCCCCCCCCCCCC(O)=O Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives C08317 0.75 7099.46849829395 10301.710601012 7281.74467778706 5699.87145810897 4453.6969153013 3934.75606740751 58500.8749567953 60305.6127668112 61174.8255014346 67529.5650117149 62275.017208707 64887.3425257435 5020.41213502462 10200.7877152675 4350.09826997276 7269.05629424302 24568.628442558 18990.2275548589 13206.8483357116 4595.75753042001 8318.00940347183 6294.70059415199 5157.18791200725 9536.38147107204 27208.3649733628 28435.6877123469 27205.4658740419
POS_11982 12.439 609.40692 Tulipanin [M+Na]+ C27H31O16 PLKUTZNSKRWCCA-LTSKFBHWSA-O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C5=CC(=C(O)C(=C5)O)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides C16315 0.792 1875.80938230021 1770.93557684459 2583.22491838437 3113.80389066546 2284.18154530919 3057.02067029543 46698.059989151 42229.0497654904 57161.6268886839 37832.7387025661 68963.0443893052 60577.6780393303 92559.9127065499 79913.3631495588 70474.6880711665 68511.9195489676 81031.0907020335 71381.1085770624 26146.4367663346 23620.7886575542 25294.6512914713 29092.6324942482 34398.9462994693 38206.1005244764 26624.6653520314 26623.2875862577 25468.6915676614
POS_12007 4.698 611.16095 Isoorientin 2''-O-glucopyranoside [M+H]+ C27H30O16 QWAZWXOCSOFIPS-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2C3=C(O)C4=C(OC(=CC4=O)C5=CC=C(O)C(=C5)O)C=C3O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.869 3110.32983486752 1216.96860333865 925.488244051438 2167.81450184326 941.701834160566 3265.65790866754 5687471.68650204 5750210.32097006 5795750.46449707 5737278.16890923 5890859.2083799 6029072.24876215 46733.727715375 45063.6052600759 48424.1603457782 49960.7360214111 46276.9772201391 48749.6015932779 22964.0141577692 21753.9367795184 20601.3838208512 18614.9765775612 20646.2457088892 19867.034321152 2076465.32620334 2052232.35950469 2066072.99969991
POS_12011 5.719 611.24316 [(1S,2R,4S,9R,10R,14S,15S,17S)-9-(Furan-3-yl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate [M+Na]+ C31H40O11 ADDLXGZBTXNVDS-OFNFSOOGSA-N COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(O)[C@H]3O[C@@]34C(CC[C@]5(C)C4CC(=O)O[C@H]5C6=COC=C6)[C@@]1(C)C2=O Lipids and lipid-like molecules Prenol lipids Triterpenoids 0.756 5346.46743452601 5649.65428380643 2942.2460408983 5851.73079227331 6181.20151115181 6631.6522910876 34229.1344295707 32098.5615745226 30982.9702470055 30669.7735063456 32164.5229546947 32063.3535567181 18810.0548923496 17727.4818882217 18512.9432098363 18826.8842974159 20900.2349132328 16830.6999838543 15375.0776706223 15706.8227375289 13388.9216046159 14717.1721770764 12954.8427636986 14905.3964384613 25820.3237047911 24715.1948172425 24718.5191144979
POS_12012 9.828 611.32001 Daurisoline [M+H]+ C37H42N2O6 BURJAQFYNVMZDV-FIRIVFDPSA-N CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)OC)OC 0.745 52253.1119398582 23590.7069506375 18360.9201644318 13114.9572264805 10851.6788783943 10586.9795656854 168651.748531771 78677.530905021 45382.2672323593 36538.5238052847 28784.7032150276 25949.8038830654 7948.36647238068 8283.15637729399 7774.09343579702 6717.85782863057 7190.03460810154 5015.91190520542 5852191.63539855 6149581.60479669 5897042.56309532 5943498.8427542 6083591.92054322 6247672.23285532 1453214.06918442 1409749.35448883 1458979.71404572
POS_12021 13.921 611.46216 (S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one [M+H]+ C28H34O15 ARGKVCXINMKCAZ-UZRWAPQLSA-N COC1=CC=C(C=C1O)[C@@H]2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C=C3O2 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.803 130848.277967944 65474.9691467853 31862.0430837812 95215.8777468649 109554.670179011 69348.0004681778 97389.4809750849 130376.024680476 150963.066147411 149160.369746093 235772.232437817 222545.791527612 59553.0344890788 128765.077081288 113662.286726171 139209.579849935 67915.4791172289 94733.3957918966 165132.912690642 97437.3199160077 70444.8754575439 118550.729616621 99907.3238945543 55574.8834176336 50762.0135901601 50782.4562562999 58102.7197636851
POS_1214 5.417 182.18881 Dicyclohexylamine [M+H]+ C12H23N XBPCUCUWBYBCDP-UHFFFAOYSA-N C1CCC(CC1)NC2CCCCC2 Organic nitrogen compounds Organonitrogen compounds Cyclohexylamines 0.811 23859.469247224 25167.8343509569 35650.0564334841 22791.6180134767 24908.823964516 25506.7671557035 22668.1825675099 22639.0037906345 23033.7086782783 22472.9276044037 22101.6510385637 20722.4626496006 21087.5441881218 20988.808689864 21760.9192152149 20656.558223772 30323.9088010942 20858.1936819408 27250.1281285298 27017.8235687896 25817.4178875831 26841.2720176281 36827.5063240843 26467.1772715456 23114.1556937179 23112.4451451157 23797.4919829212
POS_12162 5.063 617.14856 4-(3,4-Dihydroxyphenyl)-5-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-7-methoxycoumarin [M+Na]+ C27H30O15 GXDJGKMWLJOJFR-WUSKNVGPSA-N COC1=CC(=C2C(=C1)OC(=O)C=C2C3=CC(=C(O)C=C3)O)OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides 0.771 1052.77107768472 659.526993258032 909.341346467416 1164.48457951163 979.927220763321 532.184039548141 2306474.06021228 2346173.41431345 2332038.71974968 2230661.77978764 2248815.41876238 2141341.78272051 52495.2363802675 53769.0869249628 51103.2905404419 49446.2837091095 48582.0900338081 50768.3025239247 28551.8715108363 27692.1633551864 27430.5176746804 27385.3632007799 24753.5286254751 25304.3106168513 1190294.99947832 1161260.67958211 1204075.1026696
POS_1217 4.616 183.06541 Syringaldehyde [M+H]+ C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N COC1=CC(=CC(=C1O)OC)C=O Benzenoids Phenols Methoxyphenols 0.919 19177.1996936887 14266.5285077161 17358.3897543894 14820.3450828891 12486.6534819413 16571.1651915832 68082.9365285361 63254.1444081852 63634.6377373229 62365.159288634 68448.8932943372 72750.4430562411 26819.3635533888 27526.0727434697 27326.6006640608 27359.6346872566 31738.1789876897 28444.154312331 17080.0580835395 18789.0204989427 20070.7670081341 24424.1429484063 25294.7512710356 17399.2855957014 35563.9437761232 30133.6979608624 35583.0833154887
POS_12215 5.726 619.15887 Jaslanceoside A [M+Na]+ C27H32O15 HWTKLHMQRXNNDR-PVZHQXNISA-N COC(=O)CC1C(=CCOC(=O)C=CC2=CC=C(O)C(=C2)OC)C(OC=C1C(O)=O)OC3OC(CO)C(O)C(O)C3O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.819 9747.31197720443 10653.4362938479 9235.17123279817 10325.2071298415 10071.578282498 11946.2769282422 3894.33838099765 2292.07715541804 2808.58009392153 2640.76388954793 2520.70107814931 2999.60964663508 346193.563399949 342687.427837363 333127.116997279 339480.465332123 358937.983447862 347780.354268535 11187.1227739564 14692.6462176988 10754.6432851521 12810.9065461944 12396.1015681464 13675.072397597 33648.5144000545 33444.3062935656 33441.4471105462
POS_12325 11.248 625.40491 Peonidin-3,5-O-di-beta-glucopyranoside [M]+ C28H33O16 IPVSUYLZIAYTOK-DPOJTEBASA-O COC1=CC(=CC=C1O)C2=[O+]C3=C(C=C2OC4OC(CO)C(O)C(O)C4O)C(=CC(=C3)O)OC5OC(CO)C(O)C(O)C5O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides C16289 0.765 8903.81871561485 8937.56545458715 10291.3112251814 9638.87004934666 8000.57434983008 9474.47510604201 17456.2822989966 19435.5635215504 21187.5297515855 20672.9198981441 18385.3975579146 23232.5084209643 13991.7540102859 12610.9673040397 13016.9558406694 11580.5610521682 12433.8205849549 12365.1009275104 8928.87915962759 8085.32519747885 8944.50149191815 9033.10182790771 7982.23733878055 9701.07924423292 12074.0918750518 12072.6845416142 12897.9372271386
POS_12348 12.608 626.57062 Asteriaceramide A [M+H]+ C38H75NO5 NMJATLITVAZZIR-CHMRVKKNNA-N O=C(NC(CO)C(O)C(O)CCCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCCCCC 0.822 397958.693060024 446763.491858645 406353.254823243 458319.035996007 470414.052056978 514747.394077385 79089.3509827072 15111.3655528776 18362.7725422246 9715.29617832591 16779.5939031637 16068.1028828471 414102.320609516 404683.597765555 372387.683448806 386971.188185275 345484.22021736 349702.886175717 310913.475889927 191202.03667538 164125.653368836 147915.117143111 121788.430462323 126904.564902421 147.550372544515 145.400077223278 198.003613779541
POS_12356 13.916 627.22632 [(1S,4As,6S,7R,7aS)-6-acetyloxy-4-[[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(acetyloxymethyl)-7-hydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate [M+Na]+ C27H40O15 CPMZLIRNESDGDD-RTKYVFNWSA-N CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2OC(C)=O)C3CC(OC(C)=O)C(O)(COC(C)=O)C13 Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.76 218.968460830925 818.169227671207 350.929416272336 543.569982301333 623.284101129476 112.892853529846 127184.124725659 143810.697732027 136796.320200685 136450.965380293 156025.250931603 149303.826113763 30879.200878935 37682.6351586935 33844.6127180538 35820.6878373907 37934.5085423643 39833.182730996 26770.3039973013 22114.9151755392 22204.427201059 24326.7901319874 11667.9320533993 19649.7950253 64717.0000507644 67625.5325981769 63360.4340883141
POS_1241 10.571 184.07141 Phosphocholine [M]+ [C5H15NO4P]+ YHHSONZFOIEMCP-UHFFFAOYSA-O C[N+](C)(C)CCO[P](O)(O)=O Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts C00588 0.818 37412.5530417149 45831.7416482228 49003.8901492421 56238.9062259736 63747.6304359586 49665.5518365749 22052.268848478 24048.8416792838 27095.5621031123 25895.4729652185 31925.1831623291 24761.2484757104 66692.2745539726 43410.474869849 44693.5587884184 44492.0853053878 47360.1296783221 42665.7416075522 41716.3314122991 25040.8560988329 19360.5039113195 21838.9340870856 22893.7595861637 22116.9071512571 20463.3577796921 20951.8340054764 20946.3995692106
POS_1246 0.599 184.07329 Phosphorylcholine [M+H]+ C5H15NO4P+ YHHSONZFOIEMCP-UHFFFAOYSA-N C[N+](C)(C)CCO[P](O)([O-])=O Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts 0.957 732785.858722623 744855.709899385 710610.495279017 629178.486010386 641980.129186668 632982.285358034 13014.7682704958 13810.5885038441 12997.1897241239 12770.1070447266 13329.7727044217 13038.9291420234 348079.878460284 346081.359430314 285031.384111079 340218.105264717 307591.197597186 330906.11076088 186131.16806042 183602.222464268 193574.300978407 220322.99514173 183725.969413804 222736.704317641 215643.158885667 222398.832318164 222144.753620546
POS_12551 11.375 637.30365 Thalsimine [M+H]+ C38H40N2O7 YWNUNVSMOKMJMG-LJAQVGFWSA-N COC1=C2OC3=CC=C(CC4=NCCC5=CC(=C(OC6=C(OC)C(=C(OC)C7=C6[C@H](CC(=C2)C=C1)N(C)CC7)OC)C=C45)OC)C=C3 Phenylpropanoids and polyketides Tannins 0.707 280760.731242436 272638.381540732 275129.083020259 290788.01934288 286583.010100731 271479.686164105 37349.9134026612 42524.6843403793 44660.2983732077 46647.1203669789 44161.6518297921 40254.7623114008 90598.2018855775 90714.0155777996 85686.9893985632 89700.2312566612 92726.4299751057 89559.2734350191 77605.7985116973 72563.0798618835 74894.2174465938 70285.4003982344 60931.4790013826 74138.3356488679 52205.7906325208 53563.3681185914 53552.746171598
POS_1266 10.85 185.1507 (5S)-5-Heptyloxolan-2-one [M+H]+ C11H20O2 PHXATPHONSXBIL-JTQLQIEISA-N CCCCCCC[C@H]1CCC(=O)O1 Organoheterocyclic compounds Lactones Gamma butyrolactones 0.702 83659.0464554793 78959.0718839657 75641.9985404971 80234.9583399681 79417.816401603 74969.5976822465 92023.8484150886 81369.1620102504 65387.3630457525 72485.8403147748 63305.5605464929 55855.9632831189 71107.1722970961 63110.1762067456 76559.1547593411 73337.4101159938 80388.4147969939 80347.7167655904 70782.0790701008 73159.2352228997 84878.3711314457 84702.2738302796 86187.1408380232 95852.2951898877 70634.4513047688 83814.5134037318 70488.0265762277
POS_12885 6.443 659.15619 9-Methoxy-7-[4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one [M+Na]+ C29H32O16 FIMKKXUVGBDUNE-UHFFFAOYSA-N COC1=C2OCOC2=CC3=C1C(=O)C(=CO3)C4=CC=C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C=C4 Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides 0.748 2289.42169266618 2592.45874892659 2349.08074907016 2106.47358651581 2674.41139539442 2534.2570452028 1922.20414188774 1982.38797714819 291.743404579174 837.793674266283 704.676844621519 346.0249176842 60166.1237367702 62078.6943906635 57205.6378298784 58228.8713954118 57476.5042355149 58547.6826002252 331.990520447346 179.990670267647 353.522470145319 276.85543089404 232.365469968873 376.010643369653 19337.9970865004 18070.888058975 19329.1417760073
POS_13022 4.685 667.27466 Syrosingopine [M+H]+ C35H42N2O11 ZCDNRPPFBQDQHR-UHFFFAOYNA-N CCOC(=O)OC1=C(OC)C=C(C=C1OC)C(=O)OC2CC3CN4CCC5=C([NH]C6=C5C=CC(=C6)OC)C4CC3C(C2OC)C(=O)OC Alkaloids and derivatives Yohimbine alkaloids 0.755 6312.1372786567 5693.91178253703 2361.2484291158 6066.02256549561 4400.96077953261 6869.45390935151 104080.933506761 131031.964092234 121041.96702051 128424.973786628 112552.65342895 148146.922361541 22677.4867680163 33344.6186377791 20744.0359027995 25912.5091129993 20284.7557436436 17605.2474121424 9228.04368656876 5598.68812506793 4032.50529181602 18512.101833631 6815.25515472701 2840.31156313221 79815.0113272304 79877.5257441049 85458.5117457147
POS_13053 7.413 669.34479 Goshonoside F5 [M+Na]+ C32H54O13 QIOMMMCQFIBVKA-PPQBIMEKSA-N CC(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC12C)=CCOC4OC(CO)C(O)C(O)C4O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.797 72462.2132682611 73815.31011951 73984.9168758376 77353.6514862203 83006.9692156125 82040.6022695381 2774.71686345327 5760.61823493407 5352.12823613499 6545.71810741498 5336.89150070648 2876.59283266271 290.383050942381 2508.42616739113 1065.91906388618 1468.70864820301 1199.79840012117 1900.95202806166 2451.61258429262 2130.33709657106 1376.43783599494 2550.33678118155 1771.02632794109 2083.18659697396 11931.8601917782 11306.4817416883 11931.8069946795
POS_13102 7.825 673.38837 1-O-[(2alpha,3beta,5xi,9xi,18xi,19alpha)-2,3,19-trihydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose, [M+Na]+ C36H58O10 CUOZRGBQTOSWAY-IFBFNMMESA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1O)C(=O)OC6OC(CO)C(O)C(O)C6O Lipids and lipid-like molecules Prenol lipids Triterpenoids 0.782 9071.36392529216 11921.7777040907 11829.7282660479 10494.927097468 10867.9186608359 11068.909664135 16286.2996007319 7458.24658699568 7564.33264900698 17838.407470724 14375.4649049985 9834.15206430028 99.9475696467249 440.6398628311 190.198962730086 219.151404035074 56.9796283613667 139.266746916447 131.947769079935 258.444106086905 395.993794924969 383.504400525708 247.87479163969 133.39903383089 4614.06246560721 6092.36488990897 4596.43823903262
POS_1314 6.605 189.09004 3-Butylidenephthalide [M+H]+ C12H12O2 WMBOCUXXNSOQHM-UHFFFAOYSA-N CCCC=C1C2=CC=CC=C2C(=O)O1 0.714 1494.81190695103 1372.78178384874 4977.66504561492 1087.30095862087 2513.54880823614 2384.91497711193 120785.581676986 117804.652082851 121670.297195542 119666.386954713 124630.591434302 123137.336936082 48920.8615016384 46743.6470095423 48708.602014993 2719.30540951429 49029.212575291 47329.5327333129 2777.55961452653 1857.25975687592 4471.27737438276 2835.8641329872 4949.91977739429 5080.83115192827 40015.3668378609 40286.9632790571 40286.9769620355
POS_1318 5.86 189.12508 2-(1-Phenylethyl)-3,6-Dihydro-2H-Pyran [M+H]+ C13H16O YZZCODTUVAVDER-AAEUAGOBSA-N O1CC=CCC1C(C=2C=CC=CC2)C 0.773 2500.74676798224 4094.7325395239 1820.31158134727 2880.6384223844 2095.81581756945 5126.38630520075 189517.499282087 183070.49115889 184055.038413988 182442.151462727 184703.548873514 189011.772443018 17092.5109741749 11229.4775961028 12263.6351447027 14132.0169016139 12735.2893207341 8742.60812439949 7860.7427605304 9165.7073259006 8773.20074973454 8603.47908738358 8454.02778976654 7701.00924983263 59606.9033905612 56412.9138086899 59609.3361090293
POS_13227 13.629 683.50934 3-{1,10-dihydroxy-10-methyl-3-[2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl}propyl dodecanoate [M+H]+ C43H70O6 CAEDYXLYBKMFFK-YNQJBBLQNA-N O=CC(=C1CCC(O)(C)C2(CC(OC2O)C=C(C=CC3=C(C)CCC(C)C3(C)C)C)C1CCCOC(=O)CCCCCCCCCCC)C 0.715 4111.99493321851 2507.99103344103 1511.80046335634 1146.79944848259 1828.1165292558 1088.02102173915 96118.1417203996 120229.121487052 108194.725992686 105592.310877206 116966.46130132 80844.2256626834 12043.8250384267 17313.4203909156 7490.89893381928 26771.118040722 11907.9398892536 12585.6480939316 6822.37941597623 3738.49236153612 17928.8459853667 14122.6076184053 19349.7482836652 10366.8952392777 60142.5434559716 60234.7096096003 52192.6430513397
POS_1324 0.703 189.13063 L-Homoarginine [M+H]+ C7H16N4O2 QUOGESRFPZDMMT-YFKPBYRVSA-N NC(CCCCNC(N)=N)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C01924 0.721 71098.7253960229 66498.5614069232 63555.1082563653 35064.785721967 74438.9380874286 74612.3759224515 221249.018476363 220934.337618671 216824.449593397 213450.819104333 226471.184563755 229292.207043958 126751.297268587 233780.382725654 238626.431082905 241133.912603833 151136.677416132 233636.153361739 167528.35264753 181276.711364713 193524.379955193 188046.500927221 202879.327356837 209622.126500645 189110.529173389 189158.000639751 189183.344705909
POS_1325 0.734 189.15771 N6,N6,N6-Trimethyl-L-lysine [M+H]+ C9H20N2O2 MXNRLFUSFKVQSK-QMMMGPOBSA-N C[N+](C)(C)CCCC[C@H](N)C([O-])=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C03793 0.796 89707.4146362624 81094.6528051267 82198.0018869686 86943.8935465256 52460.1937806585 81066.2189934856 556952.21173741 521580.430009561 575883.10588388 595686.128137932 584809.653300451 619443.238339681 88146.4464749727 86622.9366849726 86523.7016463351 94948.5097206979 83494.7286228519 92909.4059834959 738842.686831824 770835.361089798 807504.013299934 449608.59164936 381198.148993317 761772.354215752 396124.876098221 500730.535258004 472577.001123173
POS_13408 7.225 697.33899 Cyanidin-3-(6''-malonylglucoside) [M+NH4]+ C24H23O14 ROQLTZUOXIQBDO-GRAUSCIISA-O C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C(C([C@@H](C(O4)COC(=O)CC(=O)O)O)O)O)O)O)O)O 0.838 22906.1286069229 22607.1520825565 22425.3361289684 24080.8110922585 24034.9747211249 24174.4879040044 4138.90564110875 6315.25490361383 5713.46180851576 2569.48218574702 3263.47005328356 4229.02382014078 1065.49511588802 770.45445390838 1331.57487061485 1087.87164458379 790.552356636149 632.256158150849 974.315730712048 580.137460479461 475.261991707848 432.680137089755 1483.83136443921 673.899632606498 7402.4816163326 7403.70796033519 6927.14424313215
POS_1344 14.066 191.10292 Ligustilide [M+H]+ C12H14O2 IQVQXVFMNOFTMU-FLIBITNWSA-N CCCC=C1OC(=O)C2=C1CCC=C2 Organoheterocyclic compounds Isobenzofurans 0.786 5381.63483316079 887.186036169526 859.289576053151 4346.19640010223 743.813957603649 4084.30997848269 78974.2807612048 121503.778118062 128029.847008564 88686.294881766 111189.662932328 93641.0005156837 9023.15345405323 5050.89843658213 8834.4821373196 9336.10543269773 9740.79233657035 9355.73183438726 79894.9006503491 74303.4141590472 77944.8506842601 67234.8972110718 75203.3596690045 73288.2233155906 56505.3054070194 57126.6980856015 57299.1027921094
POS_13503 5.844 705.38428 1-O-[(2alpha,3beta,5xi,6beta,9xi,18xi,19alpha)-2,3,6,19,23-pentahydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose [M+Na]+ C36H58O12 BBPOLSMDPRNEHZ-VDWCOSHKSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1O)C(=O)OC6OC(CO)C(O)C(O)C6O Lipids and lipid-like molecules Prenol lipids Triterpenoids 0.785 22167.9059459397 20815.30976979 21438.6297265035 24948.1650850767 20247.0493800808 25401.087122413 6376.78967760523 7821.89769796378 8569.69071125877 8617.23448808072 9812.23594139365 8757.27527548279 2105.04830240007 2646.84617273318 2604.17895104248 2271.48839373789 3848.03585850349 1629.56659349457 108010.740025556 101798.24617602 102546.699544638 112455.570560141 105039.664438452 109699.884933511 28406.2994144614 25555.1595195403 28412.8714431271
POS_13510 12.801 706.45874 Solanidine base + O-Hex-dHex [M+H]+ C39H63NO10 ZLSYCIYRYZUJCZ-UHFFFAOYSA-N CC1CCC2C(C)C3C(CC4C5CC=C6CC(CCC6(C)C5CCC34C)OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)N2C1 Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides 0.779 12885.4655813978 13024.6999152545 27483.9576331476 16609.7476295894 12201.6112808001 19271.5917924668 16007.5788039663 26806.8042062151 18974.5215577165 19096.3159228365 11358.9223667595 14628.4330453566 30544.0346775372 22622.1595919009 28855.9952819642 14329.9394697525 22962.3826545534 10748.9264858666 38361.7415971054 9532.57778548716 25404.0317087829 20825.6676426857 20901.2796294968 19199.1615595406 2238.61136364985 1573.94910654035 2242.14362865962
POS_13525 7.101 707.39502 [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6-dihydroxy-7,12,16-trimethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate [M+Na]+ C36H60O12 RCCBGOMNZWYBTJ-UHFFFAOYSA-N CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(O)CC(O)C45CC35CCC12C)C(=O)OC6OC(CO)C(O)C(O)C6O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.748 128.425201446709 266.735583409026 287.892298055705 338.50343420134 129.241031909228 208.99547064532 117743.006062482 138692.389346133 52991.2082588941 146726.274307111 152583.58806672 86804.9595995573 681.061843616366 665.505427803729 712.706210887166 703.027417068695 936.881683064571 682.341851387886 2533.00291702668 1898.40435395217 2144.93801231214 1989.33350245544 2236.11084022505 2496.95881397545 13488.3363170346 17806.270239947 13477.8029193953
POS_13595 5.119 713.20331 Methyl (5Z)-5-[2-(4-hydroxy-3-methoxybenzoyl)oxyethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate [M+Na]+ C33H38O16 UGIFUOHGTIYUFC-AOVQYZRUSA-N COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C3=CC=C(O)C(=C3)OC)C1CC(=O)OCCC4=CC=C(O)C=C4 Phenylpropanoids and polyketides Tannins Hydrolyzable tannins 0.793 22127.9339441281 25463.7369539756 23934.7445628956 21223.8657295117 27784.2083444624 21762.6862308246 10425.8838447982 5088.55681370643 10254.6338711224 4153.72209171538 9974.77215508814 9475.6506944376 799.162061355705 812.827598067588 959.649254335583 837.570462533795 663.658584233325 1614.1899244658 1026.02872811044 1622.53912588643 1216.45079240309 1601.27636360359 1659.26197725162 1279.07222219961 10703.9418502225 10000.5086396617 10487.9999914024
POS_13618 12.525 715.38867 [(2R,3R,4S,5S,6R)-3-Acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] 14-hydroxytetradecanoate [M+Na]+ C34H60O14 QYCCCSUFDHWKRW-KSHKLCIXSA-N CCCCCC(=O)OC1C(OCC(O)C(O)CO)OC(COC(C)=O)C(OC(C)=O)C1OC(=O)CCCCCCCCCCCCCO Lipids and lipid-like molecules Saccharolipids 0.716 8016.11206468699 8755.2180271152 9350.55946400607 14323.8601684952 12035.4851677445 11157.2861169167 6110.93434893502 9351.81296120184 11044.606679408 5213.45636512342 9334.27540630753 10679.5626328904 10092.6908212071 11299.751721854 11105.3196796443 13010.5928591388 13226.0919870867 12822.8985269508 15732.5939094896 16855.8657807761 12966.7315928908 14318.6368235365 14877.4935294493 15739.9337496678 203.052946400399 147.263140563587 150.538645864429
POS_1374 3.975 192.06456 5-Hydroxyindole-3-acetic acid [M+H]+ C10H9NO3 DUUGKQCEGZLZNO-UHFFFAOYSA-N OC(=O)CC1=C[NH]C2=C1C=C(O)C=C2 Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives C05635 0.704 1208.0187155766 735.753092929044 724.394335865317 756.570616184402 1362.64954739052 973.79980808969 94589.2035953396 91441.726297452 94432.9551632797 95422.8389728911 98141.6138099303 100622.934874528 4698.49242518064 4770.05373866371 4632.83464008495 4485.62444260126 4781.6843686255 4310.23984691487 4855.50447299124 4518.10463852075 5091.56282324319 4487.82895369701 5009.98690435397 5172.37680876715 30304.6485661081 30260.0026783943 30195.5824819661
POS_1379 4.453 193.04768 Isoscopoletin [M+H]+ C10H8O4 SYTYLPHCLSSCOJ-UHFFFAOYSA-N COC1=C(C=C2C=CC(=O)OC2=C1)O 0.843 1193.37719708734 1045.12511008703 514.588162328876 916.250482419757 879.815500653214 1222.01899268741 39464.1568720444 37401.6689936843 39315.4712804856 38414.6757346601 39760.7045764485 41318.069549143 4378.45789972455 4242.80163919209 4547.23340373086 4077.49786843196 4441.66556530528 4653.87287290716 2739.82991343819 2970.34103520394 2819.20049500016 3219.56328451165 3056.49936223464 3476.87527572388 13449.3781258218 13820.3092720514 13448.9104658747
POS_138 0.602 102.05477 1-Azaniumylcyclopropane-1-carboxylate [M+H]+ C4H7NO2 PAJPWUMXBYXFCZ-UHFFFAOYSA-N NC1(CC1)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.717 21713.8383615209 21385.3792450743 18833.4395479296 20736.8118628159 24089.6967818224 21574.7507647832 30590.3457647999 30296.5308389286 30157.1116454284 32905.3859717747 32855.5807516941 31009.7420396058 72135.5831600371 67626.9376709737 71479.8208745489 68455.3079015919 70050.0724322807 66345.8528282531 22464.099256961 22141.3969735201 24046.5453943949 22889.0821366119 21962.1484029971 24919.7931573785 37461.7734654405 36762.3052564833 36762.8718893161
POS_1382 3.887 193.08405 Myristicin [M+H]+ C11H12O3 BNWJOHGLIBDBOB-UHFFFAOYSA-N COC1=C2OCOC2=CC(=C1)CC=C Organoheterocyclic compounds Benzodioxoles C10480 0.744 10006.4850443189 9196.64631335807 9925.69359765395 14086.0037473708 16207.2416122111 16064.3717502908 18985.0195807179 13708.7580441381 16362.6444492553 14856.8615452493 18495.9418143047 18759.0000452199 3963.86954435672 3867.31398609484 2738.75788544321 5257.65899545077 3924.70272284439 7132.41194056164 14457.3301456695 10283.6016479016 14209.7452537879 13817.4454142324 10647.5169247028 14550.6590688332 12312.8246736096 11103.2994154815 12306.4572381597
POS_1385 6.062 193.12012 Senkyunolide A [M+H]+ C12H16O2 ZPIKVDODKLJKIN-NSHDSACASA-N CCCC[C@H]1C2=C(C=CCC2)C(=O)O1 0.802 24717.5582779466 25920.831596417 26714.0237055894 25601.8614827126 27145.7087263055 28926.6875157344 118440.750504255 115046.247366287 113013.134235784 112112.985552866 121785.028599654 119726.804064822 18330.4829335887 16910.0590013787 19810.6556592615 14604.0184795067 18408.0353799992 16908.7860095496 4767.00819275313 11484.1163818929 8112.49760954038 10984.7291719944 12473.7105920004 10217.0118186021 39844.7533643598 40490.9954036608 40471.9844897773
POS_13982 11.337 745.41516 Naadp [M]+ C21H28N6O18P3 QOTXBMGJKFVZRD-HISDBWNOSA-O NC1=NC=NC2=C1N=C[N]2C3OC(CO[P](O)(=O)O[P](O)(=O)OCC4OC(C(O)C4O)[N+]5=CC=CC(=C5)C(O)=O)C(O)C3O[P](O)(O)=O Nucleosides, nucleotides, and analogues (5'->5')-dinucleotides 0.82 7790.98987536933 8366.43340828756 9270.86671168708 8308.14742294547 9767.96607020424 9663.4748135658 48105.4590359316 50458.6003674287 51930.9774804864 51364.0618219589 46216.3452629326 43331.0377835495 6639.13098893597 7434.2888860349 5840.6913640388 6693.66915016974 6167.884727243 6258.63909177549 1913.62825525509 1511.79563767707 1563.5654456213 1494.04274171466 1827.81932298376 1420.17486375006 20772.0000062196 21094.6654018081 20579.9864243528
POS_14049 13.468 749.50873 (2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one [M+H]+ C38H72N2O12 MQTOSJVFKKJCRP-OHJWJPDZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.752 11976.2724590548 9267.8434411117 5424.59199163028 7515.01386752869 5224.47758743654 10741.3143155644 8832.09763399065 5817.38386778403 4827.12166791948 6990.84797773379 7154.52015781423 4459.78098566755 10798.7422304847 13316.0934469564 12288.0816784666 12915.8341321074 15390.0242570489 13311.703300113 22139.600245689 26941.2799601441 28032.17957687 27945.7606467975 33602.3622008487 24526.4583288768 10272.3575043564 10280.0969792049 10463.8921989918
POS_1413 5.004 194.11441 3,4-Methylenedioxymethamphetamine [M+H]+ C11H15NO2 SHXWCVYOXRDMCX-UHFFFAOYSA-N CNC(C)CC1=CC2=C(OCO2)C=C1 Organoheterocyclic compounds Benzodioxoles 0.714 21090.7585395603 30920.5411677187 22769.4126738947 35174.0796638183 22461.6561639135 22134.7719972476 38234.3339497478 37668.6788052623 38767.8967338047 34558.44139309 34812.1360699465 38881.2378614402 146860.982233936 151908.756788485 147780.673920372 147188.907646945 137714.539053347 114540.397710714 38400.5959432566 41759.7210448211 37931.0117654261 36920.5703778677 38064.8429194262 37491.3128425715 56819.961833922 55478.1917634512 56822.7260628728
POS_1416 8.428 195.06436 Dimethyl phthalate [M+H]+ C10H10O4 NIQCNGHVCWTJSM-UHFFFAOYSA-N COC(=O)C1=C(C=CC=C1)C(=O)OC Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives C06318 0.754 7831.10867839901 7608.76375319645 8165.2630782712 8061.80598076316 8035.83300441908 7962.73568442941 890.103991361882 1934.72966331288 2799.42639260903 2639.04161228707 974.304318355981 1564.78680684781 541.67240995675 537.768871141573 884.958928919007 2486.89231644557 908.720082051 653.822012018156 3391.77233557531 3330.13370510739 2244.78154779223 2290.41070419956 3947.41147382587 2648.19888994031 4843.6788911965 4847.04662013742 4759.61541729065
POS_1420 3.973 195.08566 Caffeine [M+H]+ C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N C[N]1C=NC2=C1C(=O)N(C)C(=O)N2C Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives C07481 0.794 18316.8522766252 21072.5912801652 20840.9213349987 19494.2614128425 22169.1607805421 19794.8739379979 3957.95273061589 2851.60747287731 2667.36577939733 2636.4432096003 3205.49306778104 5440.24812832445 5647.15925153781 4188.40598053669 3315.18802769912 4147.43435215384 3670.14162317932 4106.28000062362 4722.04466209443 3950.47955947014 2246.14700546862 4186.14548899123 3024.19101678902 6075.64016985238 10583.5761497337 10587.4447491637 10444.0919812466
POS_14264 4.844 765.25519 (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3,5-Dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol [M+Na]+ C34H46O18 FFDULTAFAQRACT-XKBSQSBASA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C(=CC(=C1)C3OCC4C3COC4C5=CC(=C(OC6OC(CO)C(O)C(O)C6O)C(=C5)OC)OC)OC Lignans, neolignans and related compounds Lignan glycosides 0.86 812.455521274101 847.605851377646 557.445307025243 614.690965790795 623.380411552559 448.542137530953 122565.746896368 113351.398487834 112586.065069529 120481.149905605 112230.312447659 108716.283121881 4723.38594799729 4986.70728891306 5137.61043545035 4241.590917864 3995.28458288422 5160.19501311299 36665.8743921653 34214.8799515691 36107.6041513782 32430.0282580641 33041.5923357944 34730.4903463904 57847.0704644634 57960.0432077428 57971.7236505076
POS_1428 6.46 195.13602 5-(6-Methyl-6-hydroxyheptyl)furan-2(5H)-one [M-H2O+H]+ C12H20O3 RFEPDQFPTNCOBK-UHFFFAOYSA-N CC(C)(O)CCCCCC1OC(=O)C=C1 Organoheterocyclic compounds Dihydrofurans Furanones 0.723 5941.77052937535 11816.0883158828 12357.5370791454 7001.06883762155 11572.3682427464 11763.6816386046 134291.945863697 108520.077990708 108116.512269446 112348.930022895 112966.273771288 117246.396643375 9267.59989087985 6871.46843214188 7125.30066977107 8561.29080110026 10770.5474231587 4594.06275622478 7188.90884258477 7042.0082065036 8585.12662494594 7811.41743441293 12730.1912493313 10932.0167543367 42297.2659905311 43554.1602522062 43552.0295739277
POS_14402 14.004 773.48462 Salinomycin [M+Na]+ C42H70O11 KQXDHUJYNAXLNZ-XQSDOZFQSA-N CCC(C1CCC(C)C(O1)C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C5CCC(O)(CC)C(C)O5)C(O)C=C3)C(C)CC2C)C(O)=O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.791 5875.12473369451 3091.17892816522 3800.67030217662 2860.36884262486 3945.22630125576 4495.54440947357 38000.5751793857 20958.2397657871 35334.5650779522 47397.0691266778 52797.2445423101 41549.2601930173 17852.0925506875 21823.8466076939 28266.6680141486 27200.6983721117 21159.2046815598 6043.73766667844 8663.5578446775 6907.32387737642 8629.62491677886 7873.84553982497 12808.2149780524 12867.9645691128 27155.7584997169 22938.0257061226 27231.6065568077
POS_14450 5.702 777.36597 [(1R,3R,10S,13R,14S,17R)-3-[(2R)-5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate [M+Na]+ C38H58O15 XWYDFNHNSVTJFP-CSVIMRPTSA-N COC1C(O)C(C)OC(OC2C(O)C(O)C(OC3CC4CCC5C(CCC6(C)C(CCC56O)C7=CC(=O)OC7)C4(C)C(C3)OC(C)=O)OC2CO)C1O Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones 0.741 23719.5452199808 24054.2905221301 19755.3197690144 24933.5286868927 31682.4823202446 21539.9014987976 58795.6821332456 45815.1503734751 61412.399709359 51409.0937279055 55858.5221450597 58525.8571445261 4349.47021482152 10584.2457264447 3583.82573404984 3567.42861719742 12515.7857592115 8784.50836324743 16018.334857214 17463.5282371492 14579.1379120646 16001.111500897 16351.9042493033 17241.4092335307 34431.8986153676 26352.9684176263 34408.2697912969
POS_1451 4.07 197.07828 Ethyl vanillate [M+H]+ C10H12O4 MWAYRGBWOVHDDZ-UHFFFAOYSA-N CCOC(=O)C1=CC(=C(O)C=C1)OC Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 0.781 12698.717847471 11725.6623604439 11098.8243697479 10864.3422220588 11512.7757249899 11353.1807866927 27341.0430494015 27409.1117713628 25147.3785714144 31052.2400954544 31587.4715421381 29650.3233109061 17711.2151137282 18888.7770726147 19232.7430387718 17974.2079404048 19236.3442297182 18493.2861229698 14141.9567927103 13800.334424483 15322.7366229872 14001.367622567 14027.914281595 15977.7084686764 17275.4615809902 18958.4811222078 17244.068543052
POS_1453 4.772 197.11531 Loliolide [M+H]+ C11H16O3 XEVQXKKKAVVSMW-WRWORJQWSA-N CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12 Organoheterocyclic compounds Benzofurans 0.77 2622.53084890395 1256.5912406527 4339.09431452542 2235.79196858213 2166.0559622671 2415.15711616377 44640.6586436407 41200.7456009343 40806.1407094601 40445.1178207299 39678.0612257196 39049.6722103575 6598.92820410867 3278.72693232241 2670.33031731712 4968.21481933121 5342.44469118389 3451.29304503785 4336.03699626747 8334.6200022267 6107.55222060858 4531.57010070774 4811.1516624517 5374.8999635257 15415.2631955425 13450.6434884997 15389.2511852826
POS_1460 10.975 197.15176 Neryl acetate [M+H]+ C12H20O2 HIGQPQRQIQDZMP-FLIBITNWSA-N CC(=O)OCC=C(C)CCC=C(C)C Lipids and lipid-like molecules Fatty Acyls Fatty alcohol esters C09861 0.781 38833.4484020404 42920.9112616903 43480.2070243387 42233.1745948153 43603.8587291981 45713.3840005492 83363.0777856971 85661.1384194411 81194.8766606837 81289.880568461 82657.1480063119 81641.7175742884 189343.117057458 190766.963572083 188905.157701787 187386.904740636 192131.936341595 199221.414961264 31981.6951158288 33304.1167771836 48162.976185567 46465.7250456696 46359.763299734 46604.0053122151 87301.9819155852 90489.3117964861 87302.7399119509
POS_14607 13.579 787.44696 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9-(2-methylpropyl)-12-(1-phenylethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone [M+H]+ C42H58N8O7 JYHXDMQYXCMDPF-UHFFFAOYSA-N CC(C)CC1N=C(O)C(N=C(O)C(N=C(O)C(C)N=C(O)CCCN=C(O)C(CC2=C[NH]C3=C2C=CC=C3)N=C(O)C(C)N=C1O)C(C)C)C(C)C4=CC=CC=C4 Organic acids and derivatives Peptidomimetics Hybrid peptides 0.766 1500.43467796105 442.658625050099 383.114504278174 472.538729776264 61.8361820773022 663.576736750553 59120.3493435903 66567.4294449522 63896.9402990253 69155.3829264193 72872.5067050165 73253.5939984229 3670.37727802857 2468.95174079664 2798.87824574943 2178.7594372586 3924.80945220066 1742.66330758186 1740.58825313901 969.584540517698 1815.52700370917 1345.07445269457 977.177691743401 1550.33033931126 61295.7794875438 63787.1882843947 61290.3552138121
POS_14631 13.781 789.46777 Ginsenoside Rk1 [M+H]+ C42H70O12 KWDWBAISZWOAHD-MHOSXIPRSA-N CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)C 0.751 19998.9788731358 17972.9957134994 15865.5501487222 12804.0560881948 19838.8254165516 19085.7195923911 30481.5472568118 27947.5350878476 29367.6384012105 27525.9935066975 28122.7120064849 29298.6655747051 35867.0411602052 35670.702229925 35129.3105373901 38606.9391623927 35583.3572368159 30916.4251822226 17455.8322041692 14368.5374537977 16053.3543120335 17697.6021823094 16340.2522253798 16196.3235058781 29594.922843155 29276.2348539384 29273.8839973958
POS_14712 5.732 795.4151 Unguisin E [M+Na]+ C41H56N8O7 NZNSTOHSZZLSNP-UHFFFAOYSA-N CC(C)C1N=C(O)C(N=C(O)C(N=C(O)C(C)N=C(O)CCCN=C(O)C(CC2=C[NH]C3=C2C=CC=C3)N=C(O)C(C)N=C1O)C(C)C)C(C)C4=CC=CC=C4 Organic acids and derivatives Peptidomimetics Hybrid peptides 0.746 354.892160376341 458.566950982932 317.374839963199 205.07243027297 178.082191807005 179.225593043199 35592.134938331 36430.773102833 35687.3863702481 33390.8720522824 36107.8406814173 35731.6591533818 3252.31527887369 5085.45022536435 3050.12430324906 6409.16544369935 6732.56450547781 8556.45322145202 1448.59509486461 1306.12917578787 1618.22451356179 1252.97686240841 1830.60693119172 1698.43805010373 13433.1181585778 13261.8287934599 13432.7926261929
POS_14735 13.814 797.47937 (3beta,5xi,9xi)-3-{[2-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid [M+H]+ C42H68O14 WCMJLEULXWUCRF-QGHRCVSFSA-N CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C5CC[C@@]34C)[C@@H]2C1)C(O)=O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.715 64222.6640461275 8371.28120440776 40550.6377832517 43483.2723309826 12755.7291806235 23871.1394028929 60582.968064891 85418.8507292577 120568.566448755 27628.5789816686 21774.3877082308 192101.953396358 91901.2643688732 92685.0480207529 70374.6254409192 128488.751272089 80807.5108892337 53551.1372062434 14659.8276685081 41217.0916010053 17912.8549178978 32227.5871555795 42117.6196581081 40202.4959259402 78731.243791908 86557.2823768291 86405.4589987038
POS_14839 4.418 806.14026 1,2,4,6-Tetragalloylglucose [M+NH4]+ C34H28O22 YXZYFHXWEOAXLF-UGAZNADUSA-N OC1C(OC(=O)C2=CC(=C(O)C(=C2)O)O)C(COC(=O)C3=CC(=C(O)C(=C3)O)O)OC(OC(=O)C4=CC(=C(O)C(=C4)O)O)C1OC(=O)C5=CC(=C(O)C(=C5)O)O Phenylpropanoids and polyketides Tannins 0.713 33836.0914427308 32228.6407293977 28094.1542488744 33294.8349229564 27234.2151668124 36275.2563726828 34868.2918159823 37033.1103437457 37761.4623571795 37283.7952289944 38534.936364216 36843.563348796 23175.5545092845 25572.2585268099 25290.2099409234 25447.8393921076 26792.4735501353 27721.089443607 50547.2984855599 54514.4355764971 48116.5269996478 51200.9950371809 52404.4657294281 58070.126677806 36324.4849448212 36324.8908410682 36607.5044157361
POS_15150 13.936 838.63751 Isobutyryl CoA [M+H]+ C25H42N7O17P3S AEWHYWSPVRZHCT-NNYIDDMCSA-N CC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)[N]2C=NC3=C2N=CN=C3N Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters 0.858 295850.804982597 245995.311238115 237048.151642957 222463.057827876 190130.370545927 183978.382310472 111537.49055 19686.0776183194 18457.4063793636 15215.9525666411 20747.0014887851 24889.5672839588 93437.2894998118 105251.352274658 95608.1442313893 91617.1069255423 80103.1403519367 89760.6635553441 137622.514290369 150640.306530028 171649.836248466 148091.70862533 177386.862412122 137137.185157602 619.034548871153 923.276459213733 926.371689342846
POS_15297 13.392 863.49182 {6-[2-(hexadecanoyloxy)-3-(icosa-5,8,11,14,17-pentaenoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid [M+Na]+ C45H76O12S IIDPUWZBYVLQEU-GJCHBECBNA-N O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)CCCC=CCC=CCC=CCC=CCC=CCC 0.842 6549.27396360561 1324.39078195305 5940.67118493064 2033.58671976883 2186.00685167583 2279.0562606395 172350.015574286 201015.960866286 208925.059791135 209278.992810409 212861.541688794 244451.213367055 42336.9381349849 39385.7656448202 37035.1741543216 42220.3642155486 40820.4424684511 41761.291566657 9713.40155004288 10525.7412373347 16351.0449360201 11976.2535502242 13379.1178987054 12545.8494354819 91339.6139186158 91344.1527922658 92949.5585390545
POS_15326 13.698 868.50244 alpha-Solanine [M+H]+ C45H73NO15 ZGVSETXHNHBTRK-UDJLNJFBSA-N C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)N2C1 Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides 0.722 11499.469270549 9399.11368378167 13020.0379950401 8545.44656162562 10723.1947041874 10220.0715561221 14817.7411360831 16734.2471793952 13979.264547273 18109.954796334 15431.0527090076 18263.1199107947 3989.25412921097 3812.44556850408 4364.01751262883 4455.61216087009 3964.76543757733 3658.17313077945 3485.43904085998 4335.58084172754 4008.23124834979 3454.95001394245 2504.61755458859 5373.06490099562 8688.74566155346 7858.55301613523 8689.44637189838
POS_1546 0.646 203.05261 Fructose (Generic Ketohexose) [M+Na]+ C6H12O6 LKDRXBCSQODPBY-UHFFFAOYSA-N OCC1(O)OCC(O)C(O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.861 2419120.1114991 2369667.99436146 2278843.63772843 2470149.51011301 2544500.48465926 2570907.86042847 8590207.85284149 8543618.18503099 9295436.11257811 9012638.85814364 8677961.87364911 9204697.34617841 3079326.36414159 3019201.09696937 2908055.21823316 3176681.60136626 2873427.69017994 3157148.20180498 4064960.17021293 4133365.36001774 4296570.49436015 4529073.23836044 4099850.5444785 4357191.61302514 4403351.98617826 4544480.62748353 4403023.90765189
POS_15480 13.142 893.54364 Chlorophyll a from Chlorella [M]+ C55H72MgN4O5 ATNHDLDRLWWWCB-ZPPYAHEGSA-M [Mg++].CCC1=C(C)C2=NC1=CC3=C(C)C4=C([N-]3)C(=C5N=C(C=C6[N-]C(=C2)C(=C6C)C=C)C(C)C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C(=O)OC)C4=O Organoheterocyclic compounds Tetrapyrroles and derivatives Chlorins 0.832 6801.17321206985 4739.22828353716 17461.0333266626 36377.3264107278 7035.50068992196 76685.738604281 22341.6547566958 27814.4038770312 21358.6800253714 20922.8189556153 29716.3476353125 22780.9934545127 1233.2649735216 12663.0873581553 375.590753926074 15221.7044627186 21632.0798440629 2126.50155184549 16265.3981426506 9403.78256581687 9176.08450120111 9319.35313658899 1757.3573170535 8709.24140178027 63380.5074199818 24414.3589651368 63349.9392327271
POS_1552 1.346 203.13754 2-[(2-Ammonio-4-methylpentanoyl)amino]propanoate [M+H]+ C9H18N2O3 HSQGMTRYSIHDAC-UHFFFAOYSA-N CC(C)CC(N)C(=O)NC(C)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.716 2835.6722845651 5043.95824109293 1421.33962884842 3966.41556353167 1550.27162907374 6899.11780389071 15613.3610303942 19111.6832327148 14060.2294801056 15715.9052362366 15859.8848801166 17035.3723195312 73179.4456075216 76338.6356538041 113159.905258875 93318.0221652518 69089.3926937401 84503.3383052496 2957.68929123324 12305.1978439682 4688.89923022441 9082.73997293481 4598.69400057803 9093.03605806077 21041.7043135315 19732.2950382074 21242.9804019267
POS_1553 0.796 203.14941 N,N-Dimethylarginine [M+H]+ C8H18N4O2 YDGMGEXADBMOMJ-LURJTMIESA-N CN(C)C(=N)NCCCC(N)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C03626 0.954 139334.525732822 160760.51189735 133887.571773551 166854.676048332 154453.466900712 170363.219434449 236383.190563092 191280.557924769 187195.562751272 200084.278170717 190600.415394847 191499.31462746 835126.906812928 762925.237701733 348493.857406958 763239.394780656 679268.868115108 737744.445579796 472270.054553555 457859.044026207 467719.117530765 475467.481834191 408671.759277302 447516.954823049 435448.442229911 426692.893024869 435453.576581888
POS_1554 11.496 203.17569 Selina-4(14),7(11)-diene-9-ol;[1S-(1alpha,4abeta,8aalpha)]-Decahydro-8a-methyl-5-methylene-3-(1-methylethylidene)-1-naphthalenol [M+H-H2O]+ C15H24O KIWHFBIBAJSYHN-JCUKGLBFNA-N OC1CC(=C(C)C)CC2C(=C)CCCC12C 0.773 73533.6114620606 65964.8272824687 36976.220549772 38222.062147269 53451.3393767872 32312.4941926022 69712.4334246219 46868.3759149561 35807.9577930042 91819.9606185827 59474.5465968285 79915.1184132587 46664.9538146756 66609.1224727994 45895.4435695646 53960.1831316775 59271.8930964183 63439.4986220062 39382.7755436133 78643.3564681096 73222.9428538343 44343.3088294577 80233.9613059254 34386.6330746608 45139.8556016547 45143.9213987557 44489.6114284485
POS_15541 12.942 907.51678 Chlorophyll b from Chlorella [M]+ C55H70MgN4O6 MSLKMRUEVOYOOZ-FCFLHPMBSA-L [Mg++].CCC1=C(C=O)C2=NC1=CC3=C(C)C4=C([N-]3)C(=C5N=C(C=C6[N-]C(=C2)C(=C6C)C=C)C(C)C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C(=O)OC)C4=O Organoheterocyclic compounds Tetrapyrroles and derivatives Chlorins 0.775 8881.58891267915 2952.74357399699 6846.19192893536 1115.01419361194 1334.67298768562 737.839328860367 28824.6473774303 28330.1168367345 30752.1963421124 33542.0371556878 36292.2716344673 41128.9568632526 19190.0820355069 28159.4316597236 26296.083169339 35044.2458096613 31510.5823826675 17479.4765382038 16396.4193843402 8433.01956124418 19700.938240214 6646.20140308785 13009.8914086064 13556.451039185 20529.3096117586 20524.173064224 21932.5298952515
POS_15616 13.497 921.49133 Stachybocin C [M+Na]+ C52H70N2O11 GBUQOBUNFQDAQG-CRDDFVEESA-N C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]13CC4=C(O)C=C5C(=O)N(CC5=C4O3)[C@@H](CCCCN6CC7=C8O[C@]9(CC8=C(O)C=C7C6=O)[C@H](C)CCC%10C(C)(C)[C@H](O)[C@H](O)C[C@]9%10C)C(O)=O Organoheterocyclic compounds Isoindoles and derivatives Isoindolines 0.72 240.60794266928 46.8308205464923 337.196859822206 408.238497713634 247.075613317169 256.857303604083 38011.233744284 36912.9127180435 36301.2917823505 40623.3578487394 40877.1001868276 34619.8490218695 4777.13053010964 4940.83037501236 4758.48384544039 5204.3390076123 4553.11483516686 4668.93378954076 2705.71848821237 3321.3358073083 2309.36357826068 2636.24851180818 2455.16510300185 1433.77729954883 11882.4015342214 11882.8701190904 11464.0398139481
POS_15662 13.243 933.57111 Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside [M+H]+ C43H49O23 BXEZTCOKOLHMKY-CHYZIXFFSA-O COC1=CC(=CC(=C1O)O)C2=C(OC3OC(COC4OC(C)C(OC(=O)C=CC5=CC=C(O)C=C5)C(O)C4O)C(O)C(O)C3O)C=C6C(=CC(=CC6=[O+]2)O)OC7OC(CO)C(O)C(O)C7O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.726 28869.079684435 1335.01265978665 1048.88660854679 1743.55389562941 731.015322623161 1749.84664787448 5777.45814659531 38638.9966204376 33664.7503408322 41031.9753464387 38925.8688087935 33125.9564270503 5550.16286808056 18312.2595844029 14882.3271271637 20380.4696030514 20819.3092514387 20079.598122393 23998.5819880428 12037.6670752154 8871.35303202033 8857.92571620156 6867.4177274309 7822.03749145206 1293.79118154675 1290.07323825175 1554.19120371748
POS_157 0.671 104.10681 Choline [M]+ C5H14NO OEYIOHPDSNJKLS-UHFFFAOYSA-N C[N+](C)(C)CCO Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts C00114 0.9 11215726.7947956 11565585.0150098 10306818.6045429 11699446.5460038 11401488.3979055 11525709.9649548 12890688.89075 13348952.1533045 13105661.5891482 13317839.5251645 12974990.3104063 13865634.026297 18955553.7466017 18687045.7458002 19241231.3276534 20297179.6680939 17422291.2221982 19788525.1009571 15291214.1093075 14418004.13988 16438633.8126922 16365763.6100512 14455710.8462618 15232683.3110419 15033112.7390438 15033113.5409319 15050072.8497694
POS_15769 12.79 955.53259 Notoginsenoside R1 [M+Na]+ LLPWNQMSUYAGQI-OOSPGMBYSA-N CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](C[C@@]34C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.705 344.489443146001 356.381353718854 211.171945942255 53.9610861194599 135.826154444032 267.738777169445 75226.1666353694 71309.4063776596 74204.918686768 74251.45702669 70984.785362115 77659.4107514357 29827.6098370686 34519.6462654099 40939.3525349862 21116.107802306 40574.6914008804 38661.1919528428 3502.86896393612 5250.40572407995 4983.93809254456 4171.24281510409 10162.836508911 4715.66398872142 31175.5148859106 27298.2381855848 31214.4221321503
POS_1603 11.937 205.19196 Patchouli alcohol [M+H]+ GGHMUJBZYLPWFD-DUNKBJDJSA-N C[C@H]1CCC2(O)C(C)(C)C3CC[C@@]2(C)C1C3 Organic oxygen compounds Organooxygen compounds Alcohols and polyols 0.888 32431.518018352 33388.9267462543 41658.0814891655 26027.499317498 24776.4812925998 40655.4549128618 51438.6949449733 53332.4594091901 78777.5199468343 54131.9637244104 56838.6594895673 40347.074647294 127777.275833973 146209.305500637 139098.153852928 136060.405097387 134890.890632775 151863.676711584 58414.0557763781 37117.0253034176 64500.2323386211 61823.8737907885 34122.5504137909 74586.0291902497 52176.8218327877 52395.4745875032 47188.7632485287
POS_1617 4.269 207.06403 Sinapoyl malate [M+H]+ C15H16O9 DUDGAPSRYCQPBG-UFFNRZRYSA-N COC1=C(O)C(=CC(=C1)C=CC(=O)OC(CC(O)=O)C(O)=O)OC Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 0.765 1736.7970719235 3858.57263740395 2160.39736366997 2261.91897315214 2846.12768908036 1042.8153032699 51678.3907080901 53563.4105170506 52436.9542582153 52612.7291774179 54873.7770280295 48915.6199071074 1583.1259385038 1838.92571561821 2239.56309994024 3010.20273884032 1435.10871905998 2991.53039483243 992.556749927956 633.169728117375 1695.08217840593 1356.14108088402 1165.543867572 2232.40692758655 17496.5891468881 17508.7224059323 17813.559615578
POS_1625 5.208 207.10097 Ethyl 4-methoxycinnamate [M+H]+ C12H14O3 DHNGCHLFKUPGPX-RMKNXTFCSA-N CCOC(=O)/C=C/C1=CC=C(C=C1)OC 0.783 30832.3163700613 39994.8580624292 45792.7974729578 37418.3567849256 31415.6468693279 46905.7057794074 112697.413227816 108524.227443322 115034.383267555 117276.356146426 115881.277780758 126298.929309875 40551.7260873251 45248.0904409575 41076.3727910846 46223.5754986163 41409.4120317323 46044.9335713685 25960.4889711531 27542.5273323849 27964.7605295411 28914.905825869 44611.3623207584 26334.290725782 64112.3030572094 61127.7831923487 64121.4143207419
POS_1630 7.351 207.13663 Dexibuprofen [M+H]+ C13H18O2 HEFNNWSXXWATRW-JTQLQIEISA-N CC(C)CC1=CC=C(C=C1)[C@H](C)C(O)=O Phenylpropanoids and polyketides Phenylpropanoic acids 0.73 5981.66797059707 7520.25493877034 7201.6601023498 6679.23493808507 7040.67557244243 6280.69013586257 427022.636087829 415528.652235339 420976.974103386 429435.064320985 434701.139522884 440780.736578683 44223.7946527963 43539.9085404842 45588.7122493667 46467.58914255 44734.8786390146 43949.6794583579 12612.9737495596 12205.9902909372 13032.9868172806 11505.4654543795 13524.0867894454 13272.6929836831 138055.516854874 137316.466136031 137634.999990551
POS_1658 5.374 209.07816 Sinapaldehyde [M+H]+ C11H12O4 CDICDSOGTRCHMG-ONEGZZNKSA-N COC1=CC(=CC(=C1O)OC)C=CC=O Benzenoids Phenols Methoxyphenols 0.763 22484.4967744571 23307.9830847608 21567.6611360704 24501.1240025922 24492.5439504906 27539.9403561622 17880.680293793 16318.0670064793 15705.4153195583 7568.59681253296 18056.970171358 18415.803355159 39771.0537737266 39160.456470601 38843.7418126795 41704.6360170808 39149.2896978591 41682.5233328251 15156.8767765534 13770.0921317841 14091.9366077802 13589.8655717362 13618.6749541115 15222.2338745252 22623.0738070457 22059.3212023416 22059.7714142649
POS_1660 4.751 209.07904 3,5-Dimethoxycinnamic acid [M+H]+ C11H12O4 VLSRUFWCGBMYDJ-ONEGZZNKSA-N COC1=CC(=CC(=C1)C=CC(O)=O)OC Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 0.787 4948.70425440909 3835.2158873183 4659.37797014134 3048.71830866945 5092.39464188565 5619.51493682174 56638.387493009 64311.1348315149 62516.4061859415 61646.9729399547 62923.0455148721 62851.6113190409 12085.9647967007 12290.9862782721 12003.8158394292 13504.9781344846 12430.5922566728 13355.0017141318 11571.1271416696 13158.1239373464 13449.7015226525 13070.6164483977 13259.1368698487 13616.4340812765 26234.3754595346 25436.9712621614 26234.5190353959
POS_1663 4.428 209.11729 12-Hydroxyjasmonic acid [M-H2O+H]+ C12H18O4 RZGFUGXQKMEMOO-BSANDHCLSA-N OCC\\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives 0.774 20129.2090631416 20596.2280367078 21135.0839316138 20521.8720640944 21911.0957543018 21266.639390033 27117.5247131321 23498.7172178435 23462.2240654897 24825.8358214169 44530.6723367552 24471.6059086649 103541.383901054 113882.318449956 112994.730708617 118301.974976598 118250.47764584 115950.596617806 82224.4126712619 84450.5924446329 80468.8272617602 86149.4592119101 78543.9283584497 89560.1320694605 69769.5581902008 69779.3550273147 70406.4742902706
POS_1671 7.669 209.1523 3a,4,5,6,7,7a-Hexahydro-3a,7,7-trimethyl-1H-indene-3-carboxylic acid [M+H]+ C13H20O2 ACQRUPZAAPLQQP-UHFFFAOYSA-N CC1(C)CCCC2(C)C1CC=C2C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids 0.733 28364.8190815758 27632.0893346839 21385.293776377 33858.5992778606 24000.4134039029 24295.2497376873 399530.193322381 400248.391735901 399645.615242273 401280.565690608 413835.53375765 416546.007782089 23691.1574743252 50503.5642496981 42593.0378432845 47547.3982007326 45294.9236759266 42247.4893973941 37139.0140535414 43817.7421737075 36261.7206429417 38670.1557984739 26236.4051776452 29826.2712513503 122490.640450667 129154.609839402 122447.073218834
POS_1679 6.327 209.1539 5-(6-Methyl-6-hydroxyoctyl)furan-2(5H)-one [M-H2O+H]+ C13H22O3 SYVFGLXUEAXFAP-UHFFFAOYSA-N CCC(C)(O)CCCCCC1OC(=O)C=C1 Organoheterocyclic compounds Dihydrofurans Furanones 0.721 70511.2315870163 63675.0000381752 64630.9870560361 68662.0456118414 74341.2632654715 74879.1371990894 4476985.0530332 4296593.37954956 4381732.3234819 4452484.2191329 4577575.04196469 4595284.85047722 701513.916321598 724034.718621574 738017.9083616 725381.279577039 741733.542412049 772514.737123733 594228.075516942 597450.253504694 595882.660972978 614828.773203204 601763.424927886 624186.130116086 1470921.68680789 1455808.53675813 1470494.26072183
POS_1680 6.476 209.15413 9-Epiblumenol B [M-H2O+H]+ C13H22O3 CWOFGGNDZOPNFG-UHFFFAOYSA-N CC(O)CCC1(O)C(=CC(=O)CC1(C)C)C Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.807 30107.8291428848 24099.3145470003 24965.6790496219 20585.0086688502 18134.8554969936 17009.3981830977 967227.06070949 962085.686809049 970224.649321859 1028223.59863491 1000908.98031829 1021276.75298992 54272.2891672578 81966.401641195 63661.3801697302 53748.6178470199 88062.8230663399 66785.9693993245 85404.7579880115 76478.9380093041 76000.8810448763 68209.2400129185 78611.8330039803 73335.7431796594 319109.14486442 323894.597834116 319103.964844481
POS_169 3.267 105.06862 3-Cyanopyridine [M+H]+ C6H4N2 GZPHSAQLYPIAIN-UHFFFAOYSA-N N#CC1=CN=CC=C1 Organoheterocyclic compounds Pyridines and derivatives 3-pyridinecarbonitriles 0.801 12918.1840752556 15797.5278760674 16183.0935116339 12995.1679502407 15300.5356164976 13808.1620594659 998138.143370544 958934.471897627 970013.149362811 979345.030240835 1000401.45907386 1029096.6172476 2593026.40527711 2588804.41383283 2589575.74311514 2595379.3500804 2602827.64609131 2614170.31967949 2223566.08880281 2269604.39000184 2289443.97345 2297953.74699947 2303383.91311488 2362784.38270648 1451157.11776062 1451162.3312917 1456155.49252172
POS_175 13.301 107.04731 Benzaldehyde [M+H]+ C7H6O HUMNYLRZRPPJDN-UHFFFAOYSA-N O=CC1=CC=CC=C1 Benzenoids Benzene and substituted derivatives Benzoyl derivatives C00261 0.803 52290.5471208156 3935.73604438902 14078.3107244551 6996.14923337717 12671.1129667738 13346.6712461827 34685.8076033005 4028.91576742323 8431.04714951263 4428.89194733901 7212.71635947618 2560.56370092652 18669.9695988722 30379.0521666479 27879.0575583953 32882.1527457709 26175.4789247473 23127.4872651677 33771.2036575317 43349.4141459658 41344.3008568459 41523.2031873189 42778.5708001144 41003.5087627066 6765.75875661835 7553.63995232546 7484.35767671906
POS_1768 6.651 214.17796 N-(9-Oxodecyl)acetamide [M+H]+ C12H23NO2 JRJBWKJICGFLDP-UHFFFAOYSA-N CC(O)=NCCCCCCCCC(C)=O Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives 0.742 18890.4634802242 17747.3302568962 17140.817022051 17248.090466609 18628.1387099183 17945.8519487914 14693.471770075 14938.866206199 15828.7312568255 14837.4150889038 17162.453689934 16659.983484428 12851.9950489364 17570.8618255171 16057.9643722729 15868.3553420563 15169.9217226209 16713.4689257831 14519.4980338616 13614.8374345327 15135.0800409666 15242.0683298161 14298.5556211987 16122.5784836988 17145.2712812035 16411.5306143025 17146.2767254609
POS_1784 4.865 215.13783 Dethiobiotin [M+H]+ C10H18N2O3 AUTOLBMXDDTRRT-JGVFFNPUSA-N C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates C01909 0.744 5278.30758093318 6380.89316800643 5941.45779303983 6719.23461375563 7145.06760272492 6608.57256277165 15479.7187319741 15343.3413434282 14997.9103935506 15574.8837183629 14941.6654947928 15902.4984317754 47023.6341693933 46973.3882342083 48272.4843350328 49671.4579589653 46306.9363228824 47480.240652809 16031.1826259793 18780.0015224859 16225.9080911483 16402.3433457355 18295.5876494817 18551.2056799214 18288.9971772104 18293.573747779 18206.7296278227
POS_1802 2.937 217.10013 4-Formyl-antipyrine [M+H]+ C12H12N2O2 QFYZFYDOEJZMDX-UHFFFAOYSA-N CN1N(C2=CC=CC=C2)C(=O)C(=C1C)C=O Organoheterocyclic compounds Azoles Pyrazoles 0.764 30426.2498324946 31230.041869468 21415.5763088007 36881.3931177072 67567.639202265 24804.8646785746 78655.3396042436 100272.398326584 82263.3072712261 90998.4799520972 55806.1264401263 69657.8860118444 85242.9188992275 54701.9581274885 55779.5352922737 60115.3249645687 67823.8027937996 87000.3081141968 41319.3045292451 30249.2397205386 27120.71343098 34803.1594909138 28492.4244057089 32119.8258081858 58878.8604145917 48461.1835324907 58775.6776105921
POS_1856 9.636 219.1721 Germacrone [M+H]+ C15H22O CAULGCQHVOVVRN-SWZPTJTJSA-N C/C/1=C\\CC(=C(C)C)C(=O)C/C(=C/CC1)/C 0.744 15091.8858604103 18267.5554252298 7506.23891929515 15000.0154625159 9633.27466004513 14051.0577994586 65223.7807806656 68480.2853481978 82865.6446201324 79564.930380424 70504.5099392482 70073.2444281801 27156.4217977908 27443.8905495609 27789.1340648493 28601.0617286973 31734.3142894074 26996.2555248566 22001.1876805013 22721.8791307857 19925.7807208852 20572.6774008738 20052.9647006592 20137.697407345 30167.0913249614 30167.1057344159 30282.2475253111
POS_1857 8.599 219.17223 5-hydroxyculmorin [M-2H2O+H]+ C15H26O3 XFKGEQRMYJCXFK-YTAGIEBCSA-N CC1(C)[C@H](O)CC[C@]2(C)[C@H]3[C@H](O)C[C@]2(C)C(O)[C@@H]13 Lipids and lipid-like molecules Prenol lipids Monoterpenoids 0.772 17526.1358309339 23254.6888262839 24180.4505369016 24702.1838210363 25325.9919400835 23356.3767387016 41274.0287712871 39853.0851266667 39504.6144623514 37185.6900314376 39256.6929817223 37663.5999764255 26226.0193840625 26950.8417520805 28179.7144030506 25835.8680807034 55323.6077547139 25560.9090305455 19386.6473452626 22002.4109800363 22395.8025456649 21866.0219707663 26099.895803178 21282.7528365157 28436.7609763079 28468.3270385542 29077.6617001437
POS_1864 7.182 219.17372 3,8-Dimethyl-5-propan-2-yl-4a,5,6,8a-tetrahydro-1H-naphthalen-2-one [M+H]+ C15H22O LMILVXQXGKTFSZ-UHFFFAOYSA-N CC(C)C1CC=C(C)C2CC(=O)C(=CC12)C Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.854 11600.6903545384 11507.3100654366 18517.0648123962 14230.7626861484 12147.4029299433 15029.6288278462 41018.5224180216 51733.3613267513 42580.9465897406 48971.2012231771 43439.785972857 47834.0350622992 87170.6066229337 86817.2206505029 87181.9178016333 90562.5380506906 88351.3254329119 92041.8460018564 10528.1564897732 9748.43966969245 9263.13430592659 18667.8998144937 8659.79498200609 7969.90211920081 34723.4882959696 33880.4187976615 34723.4032699232
POS_1867 12.909 219.17432 (+)-Nootkatone [M+H]+ C15H22O WTOYNNBCKUYIKC-JMSVASOKSA-N C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C 0.832 44978.6802620509 37661.8806023971 43424.0269487891 49989.6743741095 52904.706653403 49752.0319901103 71956.3438103366 71264.9243907555 77535.2973668097 47046.9807558443 87058.0603201903 83572.1248811733 82238.5146975356 94578.3229693197 91678.7631090679 84823.8264928764 102769.530087429 93678.9127137021 68273.5174171863 81302.8239177335 79448.9925762515 74446.0185283205 77382.9893533945 78256.8030160118 43555.9460569346 40921.7807604952 42973.651886172
POS_1880 2.451 220.11732 Pantothenic acid [M+H]+ C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N CC(C)(CO)C(O)C(O)=NCCC(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C00864 0.909 43811.4359958658 47490.7985644621 43488.9175299833 48049.0558706025 51185.6603037174 52524.4980833631 330732.910434824 335423.314263711 342449.08657748 339376.800170281 341066.246308443 390317.179294339 473001.681722008 470581.925036913 491009.365059334 519672.600855982 481291.363471748 503261.715352028 150644.387377896 155129.581327968 155251.375739613 154832.002564715 153748.154953212 167557.288639713 240294.999905536 235423.669402269 243104.952041743
POS_1916 9.47 221.1862 Jaeschkeanadiol [M-H2O+H]+ C15H26O2 SUAPQGLGNKUSLY-LJISPDSOSA-N CC(C)C1(O)CCC2(C)CC=C(C)CC(O)C12 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.814 4514.42185140292 4731.09178660358 1711.62847309195 4275.34212038823 1465.06244113144 6808.17927519826 3876.18376507932 5281.36308943443 2397.7828138799 1922.46620075329 3222.1951442857 8807.10551621077 45885.2805776024 43387.9181349157 43586.476145941 44114.3238662685 43080.6398641162 48598.8919947526 26413.9872704307 3722.27872320052 3959.71552696648 2677.31680630258 4351.20536567064 2979.52506355017 15415.5040256115 15194.0162584964 15192.5378779085
POS_1938 4.898 223.06088 Fraxidin [M+H]+ C11H10O5 QNFBKOHHLAWWTC-UHFFFAOYSA-N COC1=C(OC)C(=C2OC(=O)C=CC2=C1)O Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins C17479 0.912 12073.9576337154 8723.76603069212 16796.040626022 14988.3076030315 16812.2768687063 13279.0713511543 133155.782447892 124872.916977118 133537.162098969 138211.843835278 139595.741986687 138287.476051984 31785.0594693479 19638.4211162354 31544.8480773905 30535.2444739049 28258.6496620551 25664.7120399423 42378.4404268778 20655.5575316765 32736.774844556 37064.5229034774 39296.1281668936 31512.2405832696 59282.6561570644 57585.0796932603 59288.3556812221
POS_1962 10.847 223.20544 cis-Nerolidol [M+H]+ C15H26O FQTLCLSUCSAZDY-KAMYIIQDSA-N CC(C)=CCCC(C)=CCCC(C)(O)C=C Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.747 37887.5699979882 37491.5918232516 41400.2803090253 37437.9812881672 38244.7523386663 37645.6390615377 31433.154416325 29940.5412218018 30949.1125674077 30926.2500559389 30840.707555936 30113.1607616997 32371.8174543552 27268.4873307119 32689.3381283822 32354.1616034215 36560.239599015 33119.3992871484 38723.2016183789 39233.1237497683 38717.607722377 35849.1843174169 40777.7478611609 37360.9649931968 34795.0000080175 35122.9043446185 34474.1880804784
POS_1979 5.285 225.14465 5-(6-Methyl-7-oxooctyl)furan-2(5H)-one [M+H]+ C13H20O3 MSOHKYKACHEERC-UHFFFAOYSA-N CC(CCCCCC1OC(=O)C=C1)C(C)=O Organoheterocyclic compounds Dihydrofurans Furanones 0.732 2098.58081271757 1893.82674257801 4219.5909097581 2566.54944668165 2922.04134246651 7937.45798260845 131403.169142645 127841.718329811 138450.891231224 145202.265866563 165702.668578193 177221.070564839 9398.34776683427 5317.94427486983 4083.56302348601 6377.15241402813 7601.35269868304 5610.12830075825 7198.34456534633 8175.6166066642 7163.90105860746 6053.14021816163 6168.75285239178 6066.62691487446 26724.1392581897 27014.0200785731 21596.0108664252
POS_1982 6.586 225.14697 Methyl jasmonate [M+H]+ C13H20O3 GEWDNTWNSAZUDX-WQMVXFAESA-N CCC=CCC1C(CCC1=O)CC(=O)OC Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives 0.827 5055.48941781123 3881.00529125481 4745.33002745902 5205.85066898333 5203.56534029453 8042.54182200551 159244.957623742 176906.933599605 154182.320584885 160063.846187358 157664.886586869 178123.469812295 7187.2884121743 4905.52268059722 9103.95468440911 3761.2413038232 4226.78313447658 7491.54980081631 4891.20314289047 9242.35136911187 4814.63247204998 9977.0987045164 9362.81915483984 8243.22041284686 59997.0664623743 56670.7738688714 57288.310099452
POS_2039 7.653 228.1273 Ametryn [M+H]+ C9H17N5S RQVYBGPQFYCBGX-UHFFFAOYSA-N CCNC1=NC(=NC(=N1)NC(C)C)SC Organoheterocyclic compounds Triazines 1,3,5-triazines 0.707 947.562552208825 303.273252564808 1127.75484792029 296.106980982671 864.442377422439 413.151636908007 31089.6582809402 31564.2212073477 30712.626042683 30263.9570633917 30596.1132390229 31317.6349127732 2664.94076220701 3020.60144848608 2685.45101972296 2655.81242965551 2477.11628261374 2959.54327568363 10246.0978115785 10044.8041376194 9156.30762152912 10752.0093237319 8808.1126340374 10014.4859629668 10952.3886999479 11178.6551099482 11178.9264262566
POS_2062 3.406 229.15482 1-(2-Ammonio-4-methylpentanoyl)pyrrolidine-2-carboxylate [M+H]+ C11H20N2O3 VTJUNIYRYIAIHF-UHFFFAOYSA-N CC(C)CC(N)C(=O)N1CCCC1C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.711 7825.05741597439 8063.97574735769 8609.5679375126 8771.66075689463 7678.97063799397 11060.949617787 103421.425323805 146057.798677455 154256.205277073 156622.185032549 157927.691793373 160242.794720739 936808.594877618 995670.008296244 1117756.43749826 1199241.49291368 1256906.1622618 1434370.98038846 157410.952460826 71694.217624633 178685.768987884 191199.761788828 153654.453215568 108919.250904969 209330.452655545 156969.566295922 157468.534823888
POS_2066 13.769 229.19308 Heptadec-9-en-4,6-diyn-8-ol [M+H-H2O]+ C17H26O KIWXXCLBXNHHQU-VQLHDFICNA-N OC(C#CC#CCCC)C=CCCCCCCC 0.795 17814.4368147183 11751.2074682367 16695.8696186752 13044.3722932604 5265.29562371505 5138.66969070514 165932.767461044 170632.860574197 182764.860152241 208630.314113833 181867.945673169 169225.731294529 20799.6164476426 30783.4890177665 25316.7425629447 24610.0964558246 46545.7818650606 28127.3021462078 15607.1173524532 15820.6162683321 17734.8930479736 22085.5364772032 11892.8498684563 17207.735701669 84115.9375637014 79574.2195671226 84126.7341342571
POS_207 0.958 110.05313 3-Pyridinemethanol [M+H]+ C6H7NO MVQVNTPHUGQQHK-UHFFFAOYSA-N OCC1=CC=CN=C1 Organoheterocyclic compounds Pyridines and derivatives 0.937 4730.83942068322 6697.94744868171 5000.91126774151 6121.45697702578 6927.47446574092 6381.87606954137 71147.5059955764 70701.9508055884 70986.1901900403 75490.4533523504 69423.3246404124 67207.5143489167 164601.046272622 176129.220922488 196959.270119213 184957.58060206 156708.383995326 201866.087925262 93401.862484376 89390.4775111843 89981.4575550817 89045.9971259 90933.6242817702 94765.6732500672 76185.7077281907 68386.834162472 76144.1119371895
POS_2074 9.059 230.24669 N,N-Dimethyldodecylamine N-oxide [M+H]+ C14H31NO SYELZBGXAIXKHU-UHFFFAOYSA-N CCCCCCCCCCCC[N+](C)(C)[O-] Organic nitrogen compounds Organonitrogen compounds Aminoxides 0.863 267567.006925872 268879.841573429 276125.796175819 276818.881362693 283022.413340527 283798.77954813 219836.008088602 219997.097673357 218004.810043983 223447.486327802 225428.22982081 234093.078030194 295590.802495561 295160.33225244 295796.001565684 298195.854918169 312627.276591237 305787.38598524 286459.745192491 287643.725564649 296924.56124361 301131.677280522 302970.72983428 305017.778113811 271037.542247289 268423.110883858 271038.646040009
POS_2115 1.282 233.14848 Threonylleucine [M+H]+ C10H20N2O4 BQBCIBCLXBKYHW-UHFFFAOYSA-N CC(C)CC(NC(=O)C(N)C(C)O)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.722 1114.90186506295 827.865025538695 663.338161611389 1576.73858952223 860.751901192156 1987.99728355176 8752.63066721342 2200.29852394967 9022.28587692995 4858.15900562967 4164.58776531137 4418.64358025006 120684.730041078 136630.530929823 199424.019509234 183242.7976938 120994.350305358 167978.20913279 2385.33351919587 2403.65877091802 3199.73030170448 1741.10298420504 1240.31484714143 1467.54507469441 25026.3967288264 16054.6848663731 24930.030496519
POS_2118 8.414 233.15182 Costunolide [M+H]+ C15H20O2 HRYLQFBHBWLLLL-AHNJNIBGSA-N C\\C1=C/CC\\C(=C\\[C@H]2OC(=O)C(=C)[C@@H]2CC1)C Lipids and lipid-like molecules Prenol lipids Terpene lactones 0.834 13937.0696492424 11905.982236517 13923.9483186254 13786.0628479129 13215.6459568167 12587.8412137659 108532.699968101 112040.722438271 110226.076824468 114381.161004083 112225.94788184 116470.397506637 15350.4628725654 19395.0612174839 16417.6770099405 16291.5769957384 16727.8953297031 21187.934121185 12047.7279688085 13967.8944228217 3076.17339962295 15749.3561085818 16040.4477700542 14772.74246204 31283.9999898826 30967.5806366125 31741.5665115848
POS_2119 6.692 233.15215 Hydroxyvalerenic Acid [M-H2O+H]+ C15H22O3 XJNQXTISSHEQKD-UNXUOHHUSA-N CC1CCC(C=C(C)C(O)=O)C2=C(C)CC(O)C12 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.81 2378.63867604172 6280.28793627981 5370.06625975072 5461.97794014385 7686.16354248124 7964.17149806593 99816.2378270871 101296.883929312 99919.1888893153 103806.005010514 105774.207426755 104866.249241547 29031.0694267593 27752.9520997529 26835.4961045013 24474.2728754516 19063.9465642416 23562.4319670942 10614.8920838377 11369.2859555398 9902.45932377316 8563.77180656652 10733.3113456185 9695.97943811995 35296.0355676279 35092.4183628384 35903.5575036628
POS_2121 7.74 233.15277 (4aR,5S,8aS,9aR)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one [M-H2O+H]+ C15H22O3 QKYLNUXCPSRUNA-YZENIEGJSA-N CC1CCCC2CC3(O)OC(=O)C(=C3CC12C)C Lipids and lipid-like molecules Prenol lipids Terpene lactones 0.708 2288.1447569357 4091.18505544226 3983.72807583529 1915.81058329323 3824.12067097302 2234.94080910841 38432.0495423966 36997.7184442614 37891.7837473205 38490.2264935489 38434.2636121438 40165.4447072472 54161.3599675124 58395.5556682344 59702.9614797024 57101.1709496001 58848.8467044966 64704.9826935158 3800.97558178785 3033.93948049348 6534.07075266997 6920.54332951405 6462.02951072474 8453.66286832997 30288.1289217185 30327.1266776366 28813.9493903353
POS_2122 7.399 233.15427 Isoalantolactone [M+H]+ C15H20O2 CVUANYCQTOGILD-QVHKTLOISA-N C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C Lipids and lipid-like molecules Prenol lipids Terpene lactones 0.824 3862.33702798351 5023.77187804017 1670.95750944419 2387.09835932957 3606.21072482281 6229.76025901025 81866.4646402442 63539.0573130997 67307.9410105698 86063.5910053621 61536.0665119686 33307.9993500334 45994.6193602007 49141.0540790028 52328.4464703573 53187.6669534411 53469.3329284556 55635.2756043453 21688.3821869272 20395.8096019733 21423.2546093477 20796.1531495188 24388.1069140798 20583.6817068687 42061.12418492 36296.8412529925 38478.9999142081
POS_2143 7.762 234.18405 Meptazinol [M+H]+ C15H23NO JLICHNCFTLFZJN-UHFFFAOYSA-N CCC1(CCCCN(C)C1)C2=CC(=CC=C2)O Organoheterocyclic compounds Azepanes 0.785 77182.7435716511 74597.5598336184 98570.3060243461 89532.076751125 86469.5820859854 76794.3151055002 65136.9244133442 65727.5645776259 66453.4736143712 60704.5039635756 70127.5109411413 57810.0431575369 69959.8233448005 68708.9077556179 68546.7914418926 68477.2770384555 93736.3494333792 63649.9879819669 73035.6612676341 78635.9979676197 73218.8010614918 72229.2997691509 97947.8124949676 71131.9355980048 76159.5129228474 76159.5335763501 76427.6850439113
POS_2151 7.421 235.13126 Pterosin G [M+H]+ C14H18O3 LGXRGPOUGZXSEB-NSHDSACASA-N CC1=CC2=C(C(=C1CCO)C)C(=O)[C@H](CO)C2 Benzenoids Indanes Indanones 0.744 49051.5342926843 49980.6326442953 48781.9715163845 49922.6411169695 51631.76928514 52081.3261435776 469219.265536037 495240.995192825 476071.664822795 489957.370103727 480095.46975862 489581.862636725 18297.6098945076 20630.8943812151 19694.3773379267 17252.7777683898 22295.7142430163 17916.1828348435 15573.3245549455 14292.4076540154 15689.0410344395 13614.9171722553 15736.2102490829 16142.2650049801 292414.739988733 293925.94486883 293923.728674032
POS_2155 3.578 235.14258 Coumaroyl putrescin [M+H]+ C13H18N2O2 CJHDBEPXEKGBDW-UHFFFAOYSA-N NCCCCNC(=O)C=CC1=CC=C(O)C=C1 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 0.79 48525.8394758503 43699.7910697371 36299.7070368667 46210.9924831556 57392.0946723011 44180.3146682095 12242.2782090506 12161.6052461999 12381.6537157429 12474.177432045 12004.5978084021 43372.8644323411 55379.7438139362 53137.8804788523 55387.6751612471 57160.5939250028 55337.4490096503 61812.856065576 1006565.21799458 1009333.96525553 1102221.45546085 1070009.55204099 1035507.36588613 1114383.40505177 271017.321908928 271160.978569548 264963.904965443
POS_2157 7.406 235.16589 2,6-Dimethyl-9-(propan-2-ylidene)-11-oxatricyclo[6.2.1.0^{1,5}]undec-6-en-8-ol [M+H]+ C15H22O2 ISFMXVMWEWLJGJ-UHFFFAOYSA-N CC1CCC2C(=CC3(O)OC12CC3=C(C)C)C Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids C16942 0.796 13740.8876615529 14572.4018897313 24718.9587454739 18765.2464849939 18542.2215641742 14591.5154802219 132941.910803397 134364.003481958 126055.500718149 139382.99149635 140818.704253547 133998.669080042 85598.7110919208 44050.3538467522 90116.008842468 46617.3607235249 54505.4160516052 93200.0181278873 32817.8348683596 99271.1410296078 33800.3272714382 31748.0910027584 65392.4234248347 31043.4119369842 63058.2776153295 59990.1234105376 61278.9999592109
POS_2158 8.77 235.16626 Walleminone [M-H2O+H]+ C15H24O3 NGQXJSTYWWTPOG-VGYDOTAVSA-N C[C@H]1[C@H](O)[C@H](O)CC(=C)[C@@H]2CC(C)(C)[C@@H]2CC1=O Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.718 30768.226382321 12363.3854131148 26145.9652960412 32567.9645510544 42781.8608581452 37957.1161919931 126846.50996816 270313.177983967 269153.177839919 259711.808846183 253242.206591879 259229.970408377 17141.1041415571 21291.8473303473 26143.2854573629 27486.7477672598 29071.8142749485 24885.8808273719 20588.1355597082 19132.0757141874 20679.3129795897 21829.3860384903 48232.0981830766 20316.7566467692 62154.5038167228 51002.1166561324 51043.6902466332
POS_2171 9.763 235.17033 Artemisinic acid [M+H]+ C15H22O2 PLQMEXSCSAIXGB-SAXRGWBVSA-N C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C(=O)O 0.713 41953.4540583849 38945.5768896961 38471.8819067965 41007.5595651547 42340.4238037894 42446.8143076897 133235.675300324 136523.663829171 147769.420864538 143646.820754328 138546.433663406 149622.996619524 49344.1917494523 53018.1418167578 54414.7308990385 51350.8237807075 58020.1732390593 48137.2707655498 53958.5181022262 29848.0580426483 49066.954655144 51697.024572079 51399.5348727952 53096.5132885516 80524.0233759708 84835.1319399244 80518.194569008
POS_2193 2.392 237.12341 Carbetamide [M+H]+ C12H16N2O3 AMRQXHFXNZFDCH-SECBINFHSA-N CCN=C([C@@H](C)OC(=NC1=CC=CC=C1)O)O 0.887 1847.51783643254 1985.05588579123 2877.12705383358 2107.66751521229 2484.01922810832 2404.01712241954 18196.7955074192 14537.8791967306 18467.4339216943 16099.0988416186 17168.0530018615 18704.3846586094 58229.5083457852 55690.8039004299 63993.7412444013 68604.9487214362 55287.7423313236 67829.3363477264 4185.55375694554 3793.12505083646 3314.07299260315 3747.9215136238 947.887084729128 3511.07374994092 15571.2152316994 15716.1981778666 15210.4945078173
POS_2196 7.797 237.15726 Dropropizine [M+H]+ C13H20N2O2 PTVWPYVOOKLBCG-UHFFFAOYSA-N OCC(O)CN1CCN(CC1)C2=CC=CC=C2 Organoheterocyclic compounds Diazinanes Piperazines 0.712 108975.544588879 105766.249054942 132551.218335258 109694.728001813 104192.375258108 95578.2526058016 75343.4442894653 73458.1118952675 77918.8649947856 72713.8702589576 68526.0125282679 68971.3480165199 72902.8397024562 71152.8351935972 69581.5751474982 70733.5014957406 87506.2100999787 71667.6003027985 103136.487817997 104369.246952736 101459.490233175 103068.771872913 121846.40366312 100063.198030862 96851.9964388021 98619.3655029331 97465.0000213302
POS_2199 8.441 237.18352 Curcumol [M+H]+ C15H24O2 QRMPRVXWPCLVNI-UHFFFAOYSA-N CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C 0.804 31299.5224171832 25523.9752646424 28160.2538452127 24535.5759472779 26318.281250267 26155.2027974838 281762.580040131 282602.607070245 294553.31463488 299284.850059783 307836.911934758 321193.961344298 58566.6557756162 57718.8543966855 48871.0542465454 50347.152919372 84593.7540520307 56730.1132027202 42918.5054313188 44835.6744911273 46234.0427054425 47179.7946366533 49046.9206287036 44585.3456735635 117670.915826124 117677.437766266 109086.480706004
POS_2208 7.926 237.23067 5-Cyclohexadecen-1-one [M+H]+ C16H28O ABRIMXGLNHCLIP-UHFFFAOYSA-N O=C1CCCCCCCCCCC=CCCC1 Organic oxygen compounds Organooxygen compounds Carbonyl compounds 0.735 59481.2962018008 53364.4643229197 75246.5487047558 55921.045869504 55890.4945595412 60726.7763901051 39735.5069016574 39045.507038545 38887.9716206208 38742.8699101215 37129.6454352555 38739.5782761341 56908.4457493332 53427.1072851206 55310.7994710756 58745.5638690667 71050.7701535511 55500.768364248 58321.809801923 54722.3652189029 55747.4433690308 53566.6818080682 77439.8942360978 56418.4274281841 52939.8167572841 50570.2697430253 52928.3005622364
POS_2215 8.093 238.14178 Butyl 2-amino-3-(4-hydroxyphenyl)propanoate [M+H]+ C13H19NO3 DCAUNIBIBOKWOZ-UHFFFAOYSA-N CCCCOC(=O)C(N)CC1=CC=C(O)C=C1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.711 17818.5702872901 19578.3686964551 23839.8882165614 17874.8272437417 17858.0268286129 19185.0763039406 15444.40381161 15798.7031169427 16527.1585515786 15789.5138188846 15819.9029899765 15203.9009768265 17603.398744873 18129.6662534369 16836.1282879211 17739.6633028863 21991.763711978 16503.397544923 17954.6136538096 16414.0040502457 17473.2579678227 18175.5883683297 23783.3723894043 18125.1740811718 17509.6030642039 17483.501157639 17465.905695547
POS_222 1.055 112.08552 Histamine [M+H]+ C5H9N3 NTYJJOPFIAHURM-UHFFFAOYSA-N NCCC1=CN=C[NH]1 Organic nitrogen compounds Organonitrogen compounds Amines C00388 0.715 36941.9388808518 18631.3187230778 1996.9908800114 52433.008671021 56706.2561437998 48609.1730129837 83291.8413086445 81576.6612573324 93921.3458069859 81049.3472129562 88253.7863747615 90064.9673067048 234739.596498185 243448.32082789 258155.540621144 240831.90615712 245889.492923246 268686.728957639 63835.4285789746 61156.6647064015 59839.2339186884 73259.5867387249 32829.9315779153 72331.635924915 108683.049801959 107552.896843454 108684.889079697
POS_224 0.796 113.03403 Uracil [M+H]+ C4H4N2O2 ISAKRJDGNUQOIC-UHFFFAOYSA-N OC1=NC(=NC=C1)O Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives C00106 0.812 6840.29748647983 6331.21948316573 5842.54388761584 6793.81923920123 6634.37421181527 8080.25443756839 16162.9794539768 15783.5190535857 15917.2775138125 15208.527795358 16072.9216015814 17282.6787060941 33763.7913256796 30575.8812788166 31435.2934002597 34754.7821146405 21673.4257317188 36830.6825319914 17718.661195818 19218.3007686467 19722.6774641778 19466.0038284488 18434.8294171496 22442.7412966958 17541.7408000022 17767.9073332293 17768.0958909683
POS_2263 5.018 241.06752 Triacetin [M+Na]+ C9H14O6 URAYPUMNDPQOKB-UHFFFAOYSA-N CC(=O)OCC(COC(C)=O)OC(C)=O Lipids and lipid-like molecules Glycerolipids Triradylcglycerols 0.721 16977.1965043452 16848.6399888608 18296.0895286238 17659.9195998098 20718.6413793309 19372.7311415867 7840.22676257651 7951.4309717876 7002.67612530031 6988.65616277361 8380.94796675743 7877.82454821577 10692.7643337273 11779.6853370542 10768.1366856527 11536.8404360298 12454.5247275437 12677.1370254509 21110.4583533519 21516.9511074845 22414.9237223136 22168.036473192 22557.9332321288 22412.3815293103 1058.58408867573 1012.08716163633 1011.44744419777
POS_2275 9.757 241.19055 19-Norandrosterone [M-2H2O+H]+ C18H28O2 UOUIARGWRPHDBX-CQZDKXCPSA-N C[C@]12CC[C@@H]3[C@H]4CC[C@@H](O)C[C@@H]4CC[C@H]3[C@@H]1CCC2=O Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids 0.721 16375.0253642832 17654.6159416956 17476.3863621054 19073.3483926891 18362.3802049007 20384.3290861709 177662.965290091 172850.806857314 178426.383258986 196333.703682445 172122.739725081 194215.790271695 33518.0910706374 33713.3320240383 28101.1606222842 30962.5398580671 32389.4503857257 29561.7714755531 18047.8078948078 20732.4010523411 20279.7597744711 22512.9657230439 24025.2851622445 22403.7374057175 67214.6532204251 69666.9927492808 69655.8361013979
POS_228 2.554 113.05842 1,3-Cyclohexanedione [M+H]+ C6H8O2 HJSLFCCWAKVHIW-UHFFFAOYSA-N O=C1CCCC(=O)C1 Organic oxygen compounds Organooxygen compounds Carbonyl compounds 0.728 904.242472523809 255.871192313344 808.011435651857 1469.49037411925 1553.78298218952 482.301831693843 839.759485658492 1494.95439939984 2706.9266845239 1055.58989526715 2120.38241123165 2329.72954361571 66696.7957387986 78349.3731498326 71035.18582115 73666.5935756698 73238.7966157943 73172.9983686362 8788.34224709151 7213.39851376562 6931.72003559619 6951.001515914 7769.64985370478 7564.77227657902 21652.6595442046 22112.8513203199 22112.5321257751
POS_2288 2.449 242.09874 D-Pantothenic acid [M+Na]+ C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N CC(C)(CO)C(O)C(=O)NCCC(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.738 56655.6636309045 54861.0021472037 67370.4016720565 60956.3312534913 63666.6097989569 65744.8762556213 352702.848543218 328682.063313386 358901.450048967 336265.333762189 352236.298620178 368808.071715223 473722.34704321 444895.654748364 374263.365790751 490487.518955412 465548.072473106 370083.435040848 143056.309527536 147363.258165775 156112.885196901 159776.071143264 171169.099585982 169726.649005698 227586.455184041 223827.278247829 227472.89881941
POS_229 5.017 113.05861 1,4-Cyclohexanedione [M+H]+ C6H8O2 DCZFGQYXRKMVFG-UHFFFAOYSA-N O=C1CCC(=O)CC1 Organic oxygen compounds Organooxygen compounds Carbonyl compounds 0.736 1259.21806636517 1684.67977295963 1232.55159235407 1504.92535282485 2228.01799612163 1195.59437233593 85623.8416073071 87227.7033885822 83413.2914328858 85999.7361208116 89314.2443167001 88122.665868379 6046.96035268028 5366.89458020466 3802.06843945371 3280.77756292032 5539.06095668792 3538.69938916833 5123.73214928068 3933.85064377455 3085.75775274358 5696.282961282 3482.07770005904 3484.52949655943 30463.8429840304 31494.3164509172 30460.4495803079
POS_2323 1.002 244.09135 Cytidine [M+H]+ C9H13N3O5 UHDGCWIWMRVCDJ-XVFCMESISA-N NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O Nucleosides, nucleotides, and analogues Pyrimidine nucleosides 0.849 6103.57024643236 6396.99500101109 5442.77581126563 7050.26351829464 6640.73591162763 7668.69805884485 37515.8279483981 33876.1396201079 27666.6724820348 41291.3853173913 36831.1077226693 38209.9903992363 14657.8482071255 14322.243361026 20817.9062994709 17797.7645858956 23308.4392861813 22062.3564101694 10259.6164425267 10697.5156082566 10236.9153807881 11563.2617581325 11023.9915475102 12134.813140386 13382.4078314291 11385.7065978812 12949.1742946294
POS_2346 4.077 245.1861 H-DL-Leu-DL-Leu-OH [M+H]+ C12H24N2O3 LCPYQJIKPJDLLB-UHFFFAOYSA-N CC(C)CC(N)C(=O)NC(CC(C)C)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.738 12482.5191938229 18851.7931216251 19085.6555710703 19593.7338568415 15475.0478478195 15136.426064965 151106.118612295 143977.464426179 144680.645868518 147681.774241709 153237.910224432 160903.406975616 701454.313122716 696189.88621467 718490.023356344 564903.067999358 716071.818872952 579523.214554736 42588.7531953357 43350.4188664293 44799.2467140311 44217.3994732433 44401.8452214384 46847.5522516166 209001.256256228 206873.936969841 208152.999973848
POS_235 6.439 115.05219 Dihydrouracil [M+H]+ C4H6N2O2 OIVLITBTBDPEFK-UHFFFAOYSA-N OC1=NC(=NCC1)O Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives C00429 0.749 2794.81070302199 2427.56978611789 858.236901804126 1274.91593996166 1649.52663429029 1119.94167043664 36008.700580891 34576.4371312391 34738.625962442 36188.3625054706 40081.5828390271 36735.1052534504 5833.89820671422 4552.11796972417 1785.46686250043 603.441375495038 1416.1524627631 1310.50303647047 1996.03859308531 2561.50141642882 2094.28172251005 1932.6063348771 1689.57414365351 2073.88633191015 12042.3226280833 12328.1632459852 12328.4664465395
POS_2373 4.297 247.10837 N-Acetyl-D-tryptophan [M+H]+ C13H14N2O3 DZTHIGRZJZPRDV-GFCCVEGCSA-N CC(O)=NC(CC1=C[NH]C2=C1C=CC=C2)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.987 361.386988229298 270.233766327418 434.031050429316 555.08421859238 296.1916931381 436.059179167166 2730.3763577866 2644.7635688913 2249.63032371996 3005.57881283557 4950.23141646344 2565.39424854019 608342.270108254 593362.348151273 594367.25952461 594333.982086371 605000.95310459 616235.118774889 1603.51448853692 1770.7409497255 1217.7624178376 1398.55195416188 654.312460068234 1658.89689230031 137013.274868692 138583.754655155 137015.585865715
POS_2375 5.863 247.13019 Santonin [M+H]+ C15H18O3 XJHDMGJURBVLLE-BOCCBSBMSA-N CC1C2CCC3(C)C=CC(=O)C(=C3C2OC1=O)C Lipids and lipid-like molecules Prenol lipids Terpene lactones C02206 0.835 3758.81154493305 1806.19094791724 3754.51133208475 2380.92416079767 3793.37169088695 5616.07289155435 264191.096585782 251392.860896361 248626.342299722 251281.256261414 255708.690626776 261021.174804904 11184.3930472248 10966.6168305785 11539.820757298 11002.0063414277 11434.2962666514 11358.8260842049 15122.6711675608 15793.1078193045 15466.538132846 14726.1736082056 14211.3141798308 16647.1876987439 132250.966565928 132252.371420086 133663.874734956
POS_2381 7.648 247.13083 (Cyclohex-1-en-1-yl)(4-methoxyphenyl)acetic acid [M+H]+ C15H18O3 QSIOKMFRNDBUFC-UHFFFAOYSA-N COC1=CC=C(C=C1)C(C(O)=O)C2=CCCCC2 Benzenoids Phenol ethers Anisoles 0.737 50788.4912736778 50908.3353315941 50327.2645296705 52750.0569887731 53298.5614333472 53596.8729288267 264708.339909124 264653.28772164 253963.535819011 271200.105445383 263704.604099126 263021.705318505 39236.7147166653 38268.3633812787 39972.3090704843 39714.6654151137 38623.3909106647 41016.1346716831 14402.2440441915 14947.5836556064 16003.6810209981 15406.1674435488 14914.4371373393 16916.1814690734 142465.651056034 141001.423964267 142464.830902822
POS_2387 1.05 247.17377 Sophocarpine [M+H]+ C15H22N2O AAGFPTSOPGCENQ-JLNYLFASSA-N O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 Alkaloids and derivatives Lupin alkaloids Matrine alkaloids 0.726 6951.52408344058 7216.68259493036 7071.66950801092 10672.4384119117 11210.2541364644 9013.65258399976 57277.9277847792 54920.3774362779 55773.5417642634 59886.0983628036 60519.3559090664 59981.8075320133 116958.134800311 116477.712447705 129785.383392655 114858.685559925 142529.24295968 115392.142382354 33935.6885511576 36914.4681176776 40048.6301799418 37349.2804296321 37097.1710321063 38955.2305992011 62630.9785288522 62634.6176522735 65465.6606884599
POS_239 5.228 116.05214 1-Isothiocyanatobutane [M+H]+ C5H9NS LIMQQADUEULBSO-UHFFFAOYSA-N S=C=NCCCC 0.755 13679.0220550797 14552.5884522038 14840.7823312284 15401.2415761095 15174.864669806 15014.2473340951 9389.45627707426 10786.0237659251 10059.344308563 11085.2422155668 11511.76560189 11192.5460323843 45225.7330822002 43600.3633751772 47325.3798528032 41911.146651863 43433.0456998322 45283.0037426927 22017.189985329 22928.0100556648 22677.6026210459 23622.1424957912 23214.8210829238 23661.1130108762 26566.7660142652 27733.7962878384 27729.9519440412
POS_2390 7.408 247.20302 Chabrolol A [M+H-H2O]+ C17H28O2 CATGWFPDGYPNRJ-MUXVIHKRNA-N OC1C=CC(O)(C)CCC=C(C)CCC=C(C)CC1 0.783 2396.14146516752 3711.33506616737 2656.83275286862 3703.69935916176 3273.67418781684 3070.79148777814 32233.8613670538 21329.6687834212 21757.0506505194 36070.6605534922 37673.4336087051 37860.6824072894 11263.793965885 9844.90585301256 10723.2781571227 9769.92105846194 12208.3941021234 11369.8642924802 3728.23125649517 3877.48178312723 3453.48287346236 3671.31875098394 4317.17455241299 4885.62837761994 13753.7262172531 14962.458087887 13752.0294437968
POS_2395 10.142 247.20428 Heptadec-16-en-4,6-diyn-8-ol [M+H]+ AYXCDALAXNSBPZ-AGDOHHJYNA-N OC(C#CC#CCCC)CCCCCCCC=C 0.706 1965.9317726945 4397.88224198221 1524.24400869699 1632.43784234026 2785.70235147826 2843.99388524469 85054.9687413079 86639.8500912817 86374.2337388825 86026.3998978981 87524.3496699858 91868.3866940675 27430.5476911956 41380.2345435447 43750.4691039197 26677.479525829 42935.9582016809 40746.2407308042 11302.8924915015 10681.1306052077 13474.1077657598 12293.2260578078 11561.3673568143 13219.0100749437 37676.9031794362 38083.3819595793 38079.5290947412
POS_24 0.768 74.09507 Butylamine [M+H]+ C4H11N HQABUPZFAYXKJW-UHFFFAOYSA-N CCCCN 0.768 7014.81573612186 9129.8072258398 6400.78367028939 7894.97957209964 9786.79163352999 9420.27730450873 40720.1174730528 55689.741129097 49810.2581680048 50704.5338868501 50965.6839607983 53849.4978645922 9627.93915563139 13642.6176146135 12035.4997648223 11036.3440616541 9570.682363975 12043.3860201191 6546.13355698716 7641.8343195881 5960.10809117402 5958.00961444675 6089.01705333011 8377.10305872408 19988.314482173 20001.2151495406 18572.4790494125
POS_2419 5.162 249.11063 (5S,6S)-4-Methoxy-5-hydroxy-6-phenethyl-5,6-dihydro-2H-pyran-2-one [M+H]+ C14H16O4 VJCNEDVMYQCMBK-FZMZJTMJSA-N COC1=CC(=O)OC(CCC2=CC=CC=C2)C1O Phenylpropanoids and polyketides Kavalactones 0.799 87742.0266286636 86503.8103250998 89303.4448936465 92722.5106232535 94489.0882818758 95763.6972999439 27114.4254488283 28598.4775836882 101173.966399918 100436.06924459 29187.8427778127 27441.2583676313 18272.5041561826 14889.7447110982 15910.6427672072 17189.8889899258 18368.6533358237 13570.7372078141 20879.7053723329 22791.0638191936 23256.3608495588 23509.6136542739 22237.3480128 24074.9516723003 41772.9392837659 40174.7292226601 41819.1653229505
POS_242 0.803 116.06866 Pyrrolidin-1-ium-2-carboxylate [M+H]+ C5H9NO2 ONIBWKKTOPOVIA-UHFFFAOYSA-N OC(=O)C1CCCN1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.89 50856.6506799218 45030.0240332121 66944.4698519637 55327.8114371303 50330.362245396 49007.1105549549 92916.637577293 75345.0134373407 85512.9894048401 69565.6417636552 73410.1740476322 78420.7130252724 1690583.8137732 1680719.701575 1816093.89353692 1826205.96493484 1596911.7882128 1723539.71241692 677936.777715691 644437.516626694 761869.074649418 698653.625348128 686740.12713812 673629.451556825 748772.827056095 748779.184899539 746022.02874583
POS_2425 6.059 249.14462 Pterosin A [M+H]+ C15H20O3 BDZJLPDYMKPKGC-HNNXBMFYSA-N CC1=CC2=C(C(=C1CCO)C)C(=O)[C@](C)(CO)C2 Benzenoids Indanes Indanones 0.75 2962.1721887858 2859.44055638522 3885.2620533677 2497.64842175439 2266.40383131141 5798.1286922078 123818.998109657 113836.85964443 116197.333745116 125220.263130962 124115.508332037 125707.230874261 6201.23441789506 5609.17408280552 5109.50122065618 5590.68547767849 4722.36380278361 5521.55999345494 7568.49103366862 5891.09941634597 6605.74150628092 8255.80726979445 7374.61121288179 6658.47548360564 36412.8418567403 36414.2631001567 35723.1699282919
POS_2432 6.859 249.1842 Matrine [M+H]+ C15H24N2O ZSBXGIUJOOQZMP-JLNYLFASSA-N O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 Alkaloids and derivatives Lupin alkaloids Matrine alkaloids 0.797 9971.35227098869 10486.3668740714 12631.7464448356 9475.94447781174 9250.00195744328 8944.00060774875 29976.8642443937 27856.5478615902 30026.2100812898 30755.669867815 30719.8864733421 29901.3185844755 8018.22507021515 7694.60064931593 5494.24079428919 6823.93117229226 12138.850701535 5629.19098315822 8756.62405599153 6575.25118066449 6542.70281159276 7426.47299535302 10930.8159277391 7243.54030912864 12747.4031470265 13416.7449290284 13095.0000081439
POS_2446 12.261 250.1763 N-Desmethyltramadol [M+H]+ C15H23NO2 VUMQHLSPUAFKKK-UHFFFAOYSA-N CNCC1CCCCC1(O)C2=CC(=CC=C2)OC Benzenoids Phenol ethers Anisoles 0.715 22937.1435714726 24373.6896828183 24563.0440864106 24913.0844101934 25971.7599911761 27692.1255679882 22961.3204004876 20611.8849059363 22681.6096035567 23177.7405368663 23471.9076741524 23628.8333356581 44280.8964182647 44969.0831011235 46482.2546955616 42900.749083237 44650.7424774462 39562.2000297635 35257.7399357444 40329.2419989545 40501.6242816007 40215.9118070078 38712.0674272799 37687.5315446731 77654.6241769415 76286.6217594028 77653.6407556885
POS_2458 5.549 251.12468 Methaqualone [M+H]+ C16H14N2O JEYCTXHKTXCGPB-UHFFFAOYSA-N CC1=C(C=CC=C1)N2C(=NC3=C(C=CC=C3)C2=O)C Organoheterocyclic compounds Diazanaphthalenes Benzodiazines 0.738 5504.94261236845 4558.25481791084 4820.80013169334 6962.18571656567 6510.76138845589 4572.57625454866 212541.028026671 203914.899269675 202570.290694455 205712.370479887 222102.421450779 219191.155489178 10987.7518614677 10646.5965100376 10433.4029406768 10280.6542899644 10187.5741078437 10642.6299605527 7043.30085182715 6260.75104914093 7661.90926869974 10159.5105200617 5140.59480304723 8561.94355251947 99222.3846759134 99241.2635701283 97602.1327631783
POS_2468 6.766 251.16318 3-[4-Methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid [M-H2O+H]+ C15H24O4 ZIOCYJNRYIRTQD-UHFFFAOYSA-N CC(C)C(=O)C1(CCC(C)C(=O)C1)C(C)CC(O)=O Lipids and lipid-like molecules Prenol lipids Monoterpenoids 0.716 7570.65994908716 2850.1041198927 7461.48825510018 5258.30237994347 3905.53585005113 3600.91117337971 77291.0145657523 85175.8402419509 71432.9988616726 76829.7359439284 74511.6606709994 88573.3651341387 21286.9858172953 18837.0126273648 23365.3492876981 19229.3307067608 18822.2203415826 18713.6279133101 12294.0160937731 13821.3493963598 15005.3504419987 10892.1299721276 12522.0461365607 14456.1455504843 34490.6012401228 34283.8265130291 34490.6238149892
POS_2472 12.498 251.19827 Clareolide [M+H]+ C16H26O2 IMKJGXCIJJXALX-SHUKQUCYSA-N C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC(=O)O3)C)(C)C 0.727 1799.31201425326 2332.09170232299 805.45476952645 1885.48171850539 1074.32388869288 1012.28893173747 3840.91564873212 4487.55454309056 8256.57565245606 4561.51443107618 5999.89308111638 10173.022508685 55700.5460761312 56449.3647382768 59414.8551515195 57878.5957234442 62362.6420788519 54901.360493307 5406.28045562365 3448.04327387682 4646.31259120655 6302.59593367166 6066.60645767372 6066.63120181518 17819.9288535349 17726.0818130312 17535.6153462387
POS_2483 2.788 252.10699 Cordycepin [M+H]+ C10H13N5O3 OFEZSBMBBKLLBJ-BAJZRUMYSA-N NC1=NC=NC2=C1N=C[N]2C3OC(CO)CC3O Nucleosides, nucleotides, and analogues Purine nucleosides Purine 3'-deoxyribonucleosides 0.861 18616.4556290801 19092.2979006714 17441.5986050623 19651.3436001145 18688.8276350934 20327.4004221285 1151.77425102656 1123.78395003674 493.138729866051 815.682954602004 1159.33282799736 1085.05117889147 26120.2456639238 25900.0738948552 25512.6998312521 27111.9946856132 26130.5853546442 26495.4103440454 66393.4330679579 68838.4905762378 68046.7011982729 70608.7422377345 66996.7620872497 73126.1103243722 27091.7100326749 27797.3925707323 27797.4384739662
POS_2493 10.79 252.23032 (2E,4E)-N-(2-Methylpropyl)dodeca-2,4-dienamide [M+H]+ C16H29NO BBRMJCAPNGJKEM-AQASXUMVSA-N CCCCCCCC=CC=CC(O)=NCC(C)C Lipids and lipid-like molecules Fatty Acyls Fatty amides 0.74 457589.540245103 477246.071605533 473562.277950711 487593.754046262 465725.17228193 496873.563278875 335100.683068208 329875.97147733 343854.83246225 330772.901229863 343124.956769012 348041.754069759 227695.393326888 220826.050629121 412961.281361598 225995.763579327 240018.748565237 427784.802496829 350137.834799125 357709.656539356 355581.085692268 374632.83767195 376938.484627202 373819.549947531 321992.835729122 321996.981457298 317932.979628446
POS_2511 8.404 253.18008 (+)-Sydonol [M+H]+ C15H24O3 YOBQORBMRZQKGS-HNNXBMFYSA-N CC(C)CCC[C@](C)(O)C1=C(O)C=C(CO)C=C1 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.704 70737.1402518876 77550.2862966622 96716.5766665549 77381.8230915857 76634.180041087 79118.5572301064 67283.9338198543 67451.107227579 69839.2098393811 66896.8525493933 66751.8566335205 68444.3580764177 67080.9080957039 62920.4995470819 62045.0101820557 65164.2602057453 92367.4403186238 61093.6851946763 64274.2122179028 65088.1267492297 66826.9699304757 72049.1237062634 86319.6340287229 64569.288951064 69800.8380813436 69807.1881843891 70249.9615188565
POS_2512 13.06 253.1938 h_193_Quinbolone_m [M-2H2O+H]+ C19H28O2 DYMROBVXGSLPAY-WDFDFUJVSA-N C[C@]12CCC3C(CCC4C[C@H](O)C=C[C@]34C)C1CCC2=O Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids 0.81 727.031090566488 588.613399080671 1462.31600571662 2477.43347838039 1225.35238644325 1184.94026641697 96952.4536775064 114544.909053829 126117.605760896 121423.769216754 118251.740327409 143698.098145381 54203.7752051965 47396.609096883 48605.2838286825 43023.221944222 41148.8007434988 49131.9167783467 2837.14723130403 7082.12782597872 6654.87217971437 7876.49368632738 4271.63758340353 4886.50612632376 49923.2874842367 49284.9483649576 49278.2044999795
POS_2551 13.402 255.20757 5|A-Androst-1-ene-3|A,17|A-diol [M-2H2O+H]+ C19H30O2 RZFGPAMUAXASRE-KHOSGYARSA-N C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)C=C[C@]34C)[C@@H]1CC[C@@H]2O Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids 0.824 44477.9346136693 42175.7003934756 37590.605592846 39562.8444172181 40127.4994758889 39332.9039417715 47304.03627464 55648.388791775 59838.9329805084 64560.0233801788 61508.910241596 62942.320534471 54937.7319791464 55703.5331223835 49806.7145567046 55432.2667734606 50275.6483198516 47681.7344238814 18933.8297772769 21890.9699159814 19244.0989431132 17243.2098758578 17487.421012799 17531.3917576744 48742.1210703204 48751.9190184435 50194.6566942643
POS_2575 11.745 256.26337 Palmitic amide [M+H]+ C16H33NO HSEMFIZWXHQJAE-UHFFFAOYSA-N O=C(N)CCCCCCCCCCCCCCC 0.786 75986543.2797947 74945097.7236963 74343139.8221283 79476905.4097445 74127532.3462781 77748250.8309359 52711921.9145595 52388987.6758299 53088184.6261473 50000800.8469155 53477105.5058728 53247413.3422604 61085746.6109496 63966125.0795375 61692079.2294284 68174662.9642573 63663511.1776744 63826953.2074662 70899175.6975192 69840344.8593798 69820125.679763 72426333.1149531 66138990.1162828 69320093.6008829 61870023.1299939 61871801.3635216 62835270.1918398
POS_2604 13.778 257.22427 2-ethenyl-2,4b-dimethyl-8-methylidene-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene [M+H]+ C19H28 BDOVQRGWITVTSL-DPYDJAPQNA-N C=CC1(C)CC2=CCC3C(=C)CCCC3(C)C2CC1 0.775 48356.0987887801 32947.4753890377 37652.9687745856 44027.2966984622 37471.2277006663 40566.9473409328 287759.381072388 290507.98312998 307244.274467037 334285.351252195 335175.336072641 306104.779939775 30047.7172614065 31000.0295103632 30351.1572466688 41281.1688290422 29208.2734197964 55628.5349357876 28996.019975276 30271.7442228711 11994.7326189645 40378.3804819108 12620.489463096 29291.755948253 142639.838668953 131195.705926101 139040.99985934
POS_2617 0.605 258.10867 2-(((R)-2,3-Dihydroxypropyl)phosphoryloxy)-N,N,N-trimethylethanaminium [M]+ [C8H21NO6P]+ SUHOQUVVVLNYQR-MRVPVSSYSA-O C[N+](C)(C)CCO[P](O)(=O)OCC(O)CO Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 0.931 96047.4640196286 92348.5658604632 79771.6103913381 106051.86402453 99512.3717844463 86490.7865449391 210770.586345407 150155.04055831 183484.8016762 212705.387658757 159655.552629619 208310.410834225 374344.50801448 371966.313712788 312517.232608654 372884.148573274 343231.796889708 370421.211653135 90803.7572310428 95945.8708344307 103504.831751347 100323.598817368 97337.0120668453 90595.5992778473 221724.621011085 221733.961780385 223049.551457327
POS_2624 10.161 258.27908 1-Tetradecanamine, N,N-dimethyl-, N-oxide [M+H]+ C16H35NO ONHFWHCMZAJCFB-UHFFFAOYSA-N CCCCCCCCCCCCCC[N+](C)(C)[O-] Organic nitrogen compounds Organonitrogen compounds Aminoxides 0.792 189106.973083189 191368.120811796 193822.108411844 197087.993144259 198775.036025581 202853.309957122 65996.883606301 68266.4149535721 66936.0547289407 65629.7130353053 68781.718494745 69929.1399697494 148003.57218392 145798.986351159 149568.232103677 147809.251828532 153959.511587977 150026.666286112 233978.54700664 238231.471669032 248693.435587434 245816.524974008 249965.332152718 248024.250385215 170246.285846258 168203.171990501 168358.747582681
POS_2648 12.644 259.20163 Octadeca-2,4,9-trien-6-yne-1,18-diol [M+H-H2O]+ C18H28O2 YZQVZNIBOPZYDK-UTKXXTPHSA-N OCC=CC=CC#CCC=CCCCCCCCCO 0.78 47527.6797204596 40268.4203224909 44203.5729055979 58604.9219314141 43919.7203536352 49133.3188123758 234590.802183991 230638.921462306 218856.59289807 230408.222574373 234095.645622359 238854.332703854 110222.48603366 177192.048931443 192633.187982276 184593.298121619 197726.920793158 194231.949069884 98121.9348363683 100058.765842445 94364.6935837905 92567.0485932478 86413.2734645833 104775.255338128 137460.435302247 137461.188833525 138431.698672969
POS_2664 2.962 260.05255 Glucosamine 6-phosphate [M+H]+ C6H14NO8P XHMJOUIAFHJHBW-UKFBFLRUSA-N NC1C(O)OC(CO[P](O)(O)=O)C(O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates C00352 0.714 2396.83271735535 2312.16663759394 2298.44359806986 2660.31671357521 2502.61171517961 2444.68153652429 806.343430492906 743.753891051294 754.709173204685 754.184766126011 696.328262361873 793.41825777818 184455.435836872 173481.536859541 88224.2097728299 185407.208197685 177300.050667767 180252.979605732 29441.1633823225 21283.256787093 20128.4589925998 28700.0378296761 27712.281853917 20660.0994730593 50697.0807202838 50756.4549198024 56971.7957278985
POS_2676 0.588 261.03662 beta-D-Mannose 6-phosphate [M+2Na-H]+ C6H13O9P NBSCHQHZLSJFNQ-RWOPYEJCSA-N O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates C00275 0.801 23672.3717565003 17438.8801423873 19519.9949757941 22767.8854828174 23208.9578764249 20007.9444734449 4126.62503831795 3858.45863948139 4150.10714304423 4565.98166519301 4563.62962165445 4483.54409250645 22032.209279438 25760.7907050837 22335.0500801619 21923.1588485811 21612.9108744653 24300.3312080348 14288.4476034998 8344.36542499208 13481.9083453534 12478.153748439 13613.3405385832 11661.9990575093 11705.4658749699 12502.1453627946 12185.0000097093
POS_2701 10.424 261.21909 8-Hydroxy-9,10-epoxystearic acid [M-3H2O+H]+ C18H34O4 GQEOLYBERRZZCE-UHFFFAOYSA-N CCCCCCCCC1OC1C(O)CCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives 0.813 8896.16056301282 8295.04496264318 10384.3732724854 11371.6673337235 9829.95451028564 8914.78401912748 40006.4544838517 40612.3657527038 40511.8601165837 40575.4306480721 41799.171325993 40904.5354218821 18051.629444277 19185.5769713602 18043.8996345545 18973.7005942437 18448.1029914461 18515.2420314228 23176.3549839521 21091.6101063765 22691.5171477889 21872.177244541 22530.8832579903 23087.5608022559 20167.2315505154 20167.4547555617 20079.1705177814
POS_2716 4.73 262.07156 Oxolinic acid [M+H]+ C13H11NO5 KYGZCKSPAKDVKC-UHFFFAOYSA-N CCN1C=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12 Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids 0.762 312.727778489665 312.992449100751 296.885636466274 344.008326157103 425.495907467478 179.562724833023 47004.0032451302 47671.8516941389 49059.0953293956 48423.655226293 46930.0450608494 51108.1371505918 85149.3810536922 82711.7219655918 87161.3039826281 85909.3480574417 89694.1148636225 86622.2296151977 3455.34445335175 3092.29227636005 2948.02060221743 2707.53993587496 2594.74313499179 2630.98379159004 31126.149797455 30931.1440737853 30927.8115984502
POS_2734 7.782 263.09048 Indirubin [M+H]+ C16H10N2O2 JNLNPCNGMHKCKO-UHFFFAOYSA-N OC1=C(C2=C([NH]1)C=CC=C2)C3=NC4=C(C=CC=C4)C3=O Organoheterocyclic compounds Indoles and derivatives Hydroxyindoles 0.847 64943.6354810132 64376.28584432 68798.5152706051 70316.4445691871 69131.1120536486 72493.1383876577 57450.9178577757 52617.6706076726 58066.0389428511 56968.8120375633 56848.2947638664 58324.0838981613 95131.2361477912 96295.270764092 95853.8711999348 95831.5790742203 90238.9663696347 92959.8001267496 77659.5351960068 83545.2078122986 75986.1303393234 84303.4831947972 71839.1412654872 82737.3953028261 34211.4192815636 34215.3828018698 33960.0681570322
POS_2751 7.515 263.19913 (1R,2R,4aS,8aS)-2-[(2R)-2-Hydroxybutyl]-1,3-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid [M-H2O+H]+ C17H28O3 HIVVBTLNCFFLPO-LVNYTYFRSA-N CC[C@@H](O)C[C@@H]1C(=C[C@@H]2CCCC[C@@H]2[C@@]1(C)C(O)=O)C Organic oxygen compounds Organooxygen compounds Alcohols and polyols 0.787 3821.39609773718 2557.79673346705 2638.52574097476 2007.60498004416 4026.53343338249 4225.80106541822 76315.2401097683 66030.541491942 58335.4559520314 65874.7299649822 77648.2578670168 71066.2178774421 5300.02487088018 5697.60589762163 5401.29842371898 6723.01278355025 6784.32862155988 6756.45599784512 4173.11032039755 5014.16901570335 5183.90179638157 4639.66303077164 5308.74750098102 4842.25241963922 20573.9541346633 18113.1177594122 18309.8121135414
POS_2756 12.636 263.23581 5-dodecyl-4-hydroxy-4-methylcyclopent-2-en-1-one [M+H-H2O]+ C18H32O2 HWMQXCKSSOGAEL-PWQNQZOANA-N O=C1C=CC(O)(C)C1CCCCCCCCCCCC 0.819 606765.417539624 598072.11586586 601942.637114074 593322.985825611 633250.133568245 644508.480225641 332123.005830608 267270.28682163 274383.469932116 255927.986958783 263114.221547632 283977.496211576 397357.783800806 508974.678929725 553740.549613397 551329.387314185 539164.684541342 583580.940747957 1448922.66486542 1541139.08461317 1490158.05836767 1512323.29612371 1538150.90248963 1570378.51940592 565571.220112705 565575.764815895 564439.776696046
POS_2769 10.219 264.19348 Tramadol [M+H]+ C16H25NO2 TVYLLZQTGLZFBW-ZBFHGGJFSA-N COC1=CC=CC(=C1)C2(O)CCCCC2CN(C)C Benzenoids Phenol ethers Anisoles C07153 0.854 12216.6236623986 13355.576106951 16251.7909684912 12745.6356632083 13129.1728710723 12541.6804546439 9845.08548755689 9883.08293096635 9758.65986659063 8427.44240881781 8532.27236592775 9997.44305977622 10371.496432349 11185.7130417315 11649.3052002529 10993.8871167923 14599.8355449051 10677.6280166093 12667.9604850969 13196.9408330404 11277.8799742025 11793.7048549803 14092.313956749 10588.3018730317 10643.9999958474 10502.1969551364 10822.1372816753
POS_2770 7.819 264.19443 Dendrobine [M+H]+ C16H25NO2 RYAHJFGVOCZDEI-HJRIULOKSA-N CC(C)[C@H]1[C@@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@H]1OC2=O)N(C4)C)C 0.731 14026.8006536758 13960.4048638061 15996.0730150574 13539.5571650689 14504.9898201182 15838.6142236691 14866.2405406264 14933.609254829 15154.610053423 13968.6503712047 10377.3936568111 13840.1782035402 10934.3242658145 10854.2905747565 8805.09609260464 8421.42961796819 10523.9927513267 10669.1229816991 14064.2631649994 11842.3931839687 11103.2348165519 12203.4383381078 10352.2288064633 12115.4582936064 13846.6166906732 13835.326413089 14497.997931221
POS_2784 7.406 265.10196 Thiamine [M]+ C12H17N4OS JZRWCGZRTZMZEH-UHFFFAOYSA-N CC1=NC(=C(C[N+]2=CSC(=C2C)CCO)C=N1)N Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives C00378 0.713 31264.2692000509 28431.1332285733 40973.2823317596 27484.6144156653 28195.9129557255 25267.5977663831 38853.4111147281 45017.7426981408 46673.0833244436 45627.8535776392 38229.8223521728 40150.15415886 63728.226035083 58408.3362277026 84202.685505162 80517.6939859054 85804.4923515903 58316.1624220178 46266.5693756901 40575.6204621291 41459.8158924873 38298.0644392455 55095.2526980049 41697.9296377007 44529.6911898167 43057.258777984 44521.4167154858
POS_2792 3.803 265.15292 H-DL-Val-DL-Phe-OH [M+H]+ C14H20N2O3 GJNDXQBALKCYSZ-UHFFFAOYSA-N CC(C)C(N)C(=O)NC(CC1=CC=CC=C1)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.788 10381.0562526675 10846.4377540756 11151.8749438506 11382.6067520618 13156.1301705248 13331.3954052271 74344.2969636646 70338.1670237467 74387.0105729278 74119.7980600904 72560.8514357683 78777.0852197855 498390.145064175 491829.092325891 504722.626018405 503763.379453641 496465.980194217 505748.808330017 27940.9010164312 27803.2849065287 28593.7239326028 30150.6950737095 30944.7242216846 28775.7646177076 151417.077134476 151419.016499581 151520.604996629
POS_2794 6.616 265.17648 Ammothamnine [M+H]+ C15H24N2O2 XVPBINOPNYFXID-UHFFFAOYSA-N C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-] 0.737 10741.975527138 9718.9837257856 13874.8858076529 10867.0610973685 11155.592854289 10306.7537158796 38785.9537792825 41118.5465573372 46312.3574933883 43020.2470104447 42966.1831937853 45452.6817225247 7072.05917118944 5854.20688676508 9165.83131197584 7539.11156397701 8430.52001271431 4193.41021516148 11917.8547595645 15102.3979855262 14483.6586800764 14001.6968485366 16109.2319898995 12681.5912255241 16562.5057495529 14680.4790085386 16593.7799915067
POS_2820 0.62 266.15887 Mirtazapine [M+H]+ C17H19N3 RONZAEMNMFQXRA-UHFFFAOYSA-N CN1CCN2C(C1)C3=C(CC4=CC=CN=C24)C=CC=C3 Organoheterocyclic compounds Piperazinoazepines C07570 0.732 34499.9219693391 32873.6996100702 32431.1808947816 35635.8929415926 35414.780052921 34291.6942039836 235721.006799385 227150.36019394 232550.828452235 235605.981253814 229826.851865091 246220.290343541 135209.205379725 148897.000872719 121438.554943626 153665.104010134 142262.501625068 86773.3326806949 221994.12389221 203965.304173991 228329.381607878 241213.812538728 217782.197425336 227698.147472485 169193.515904951 169192.934614972 167883.615261687
POS_2825 7.401 266.17242 Oxprenolol [M+H]+ C15H23NO3 CEMAWMOMDPGJMB-UHFFFAOYSA-N CC(C)NCC(O)COC1=C(OCC=C)C=CC=C1 Benzenoids Phenol ethers 0.725 126001.187726798 129183.999583849 164446.819464835 127314.573808034 129190.186514513 128784.215284739 67107.9726351865 66183.7777962031 66402.8634020902 68832.1984141928 66553.5904065646 69245.2045219522 122880.801680694 122221.346890979 122947.150707052 122103.600241291 152591.612761104 120439.012432367 137184.68743256 138616.413715782 142503.740735456 138684.269778837 179348.956607948 144633.059243213 127336.200171282 127417.599581155 128034.639252964
POS_2851 4.384 267.16772 Sambucinol [M+H]+ C15H22O4 GFLMBFRNOPTZDK-CMBQYIQPSA-N CC1=C[C@]23O[C@@H]4[C@@H](O)C[C@](C)([C@@]2(C)CC1)[C@]4(CO)O3 Organoheterocyclic compounds Oxepanes 0.726 9848.87391856679 9713.73246108295 9022.34519707322 9688.4487519237 10036.1416267408 10080.8950040536 29592.6220245147 27352.2650032803 30847.7936826647 25956.5256834872 28418.2566113351 28831.357978076 55761.2064063987 53622.9079038272 55491.2754267279 53092.4911014223 53442.8600987478 53182.840345818 5695.68115507324 5710.28691767266 6347.23367706295 5406.53464511572 5516.36689254367 5133.39119546421 31740.134226992 30816.7624485882 31738.7978924652
POS_2854 9.667 267.17191 Triisobutyl phosphate [M+H]+ C12H27O4P HRKAMJBPFPHCSD-UHFFFAOYSA-N CC(C)CO[P](=O)(OCC(C)C)OCC(C)C Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters 0.836 15304.9310398672 15632.2132309222 21368.1300677473 16296.7457667922 16514.9936436781 16609.304240635 11334.5117000639 14118.2232844057 11531.4571196395 9705.74965571894 11808.4082374116 11861.3722675739 16815.8875581359 17052.8714009214 17538.1971093563 17272.962975432 20653.2105183273 15992.6954288471 15821.1637236941 16436.3093302827 16164.9773378825 16941.817671701 20276.3392329615 15894.5202321419 13721.6517645579 14063.8402748027 13721.5989882315
POS_287 1.061 121.06281 Phenylacetaldehyde [M+H]+ C8H8O DTUQWGWMVIHBKE-UHFFFAOYSA-N O=CCC1=CC=CC=C1 Benzenoids Benzene and substituted derivatives Phenylacetaldehydes C00601 0.881 6935.36739796513 4498.76584230633 1240.43944858903 3244.93157989322 9813.33132357273 8586.33687287181 65310.8752659021 61919.1993871293 61031.0955162524 65371.9990301618 67120.8543373026 59929.4875193421 105923.051451249 107881.225552966 128885.330893033 110782.188499833 114212.342314354 133020.579126769 141926.319997015 165521.083118896 161009.313531889 168842.877159451 131031.567981753 159188.918541221 92624.4641224206 85133.1498147537 85112.5302576484
POS_2916 4.124 271.0578 Emodin [M+H]+ C15H10O5 RHMXXJGYXNZAPX-UHFFFAOYSA-N CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(O)C=C3O)C2=O Benzenoids Anthracenes Anthraquinones C10343 0.852 26639.7328755878 28151.0496329545 44045.3421856711 25822.3034574466 28121.3273247542 29665.2804150985 3226.79348384987 2633.68549063389 2325.68424458349 3526.14231897535 3607.08933055683 3895.4832808823 13745.9917613156 14238.1228487222 14635.1856283954 13210.4666477823 13855.2631295699 14200.0973817043 19769.4491473156 20580.3649282043 21870.8883419758 22778.4926684067 21764.7190596346 23540.7484555986 12594.9372710815 12085.7708814446 12596.5506250193
POS_2917 5.442 271.05847 Aloe-emodin [M+H]+ C15H10O5 YDQWDHRMZQUTBA-UHFFFAOYSA-N OCC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC=C3O)C2=O Benzenoids Anthracenes Anthraquinones C10294 0.925 656.603707951135 5711.68840809075 6360.4987256451 832.338164674451 5776.7410204405 998.402933076559 2619.84238620746 909.112319471473 2737.75150565318 2260.33987089537 5544.85012016193 5870.42213327323 38490.583876259 40922.8331230069 41152.9622776962 39056.1135857168 42013.128111898 41417.5403150018 5795.10880599876 6155.58716814496 6308.57679933563 5915.09110623603 6279.27867833613 6947.04699353884 8674.15907845135 8835.83575666503 8835.35857625461
POS_2928 13.061 271.20639 Estriol [M-H2O+H]+ C18H24O3 PROQIPRRNZUXQM-SBZGPEHISA-N CC12CCC3C4=CC=C(C=C4CCC3C2C[C@H]([C@@H]1O)O)O 0.759 2429.29038652367 1093.4125804437 1094.33842395573 1159.30285731599 2014.68180828837 1158.17295175473 191733.012545625 219343.173327486 267081.791055173 229864.291460252 243572.903259155 286158.897651915 111760.952723633 99104.9596119317 95428.3026849116 87581.962434922 93378.5620981242 100992.120499971 13652.0019566591 12506.5656705113 14596.697076537 14726.0036777687 10565.9811458357 10842.4573234342 104135.420057723 104431.500117294 104719.870811603
POS_2933 10.225 271.24219 (5xi,9xi)-Beyer-15-en-18-ol [M-H2O+H]+ C20H32O CIGQQQTZOIDQQR-SGWMQEFOSA-N CC12CCC3C4(C)CCCC(C)(CO)C4CCC3(C1)C=C2 Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.708 2633.22406899032 8676.15310363564 2366.87345823373 2542.90471873445 9442.25893553763 1580.96094660885 19802.305031707 18665.9946101185 19393.0479336695 17903.6882739893 18498.5272555374 18309.2266488939 82907.7609132002 91504.8499387684 90882.8926853313 96559.7706912788 94547.8210882451 94890.4005751929 21441.9510816087 20793.894501326 22098.585916366 23087.0449388231 21178.5154760636 24590.5563404991 30645.4990835015 28987.2366881516 29293.0161821402
POS_2959 6.089 273.07358 Thunberginol C [M+H]+ C15H12O5 WMAITHDYVBQITD-UHFFFAOYSA-N OC1=CC=C(C=C1)C2CC3=CC(=CC(=C3C(=O)O2)O)O Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 0.831 38796.2620664008 38560.5853703058 37670.9194931518 37035.8509795928 38094.9962059593 36495.688713556 8127.68740011288 8388.21716419671 9390.53139619075 9628.41023009397 8570.54331254294 9977.80604764123 32326.1559139948 30705.3240386125 23605.7202113217 31302.7418299736 14663.5948295116 55220.7256273663 18483.0479320547 13788.0887606011 13998.1258229906 11401.7457501783 15575.9190087909 17951.7341190914 22481.090664395 27851.1650165453 27893.8084290301
POS_2969 7.73 273.18167 Galaxolidone [M+H]+ C18H24O2 PGMHPYRIXBRRQD-UHFFFAOYSA-N CC1COC(=O)C2=CC3=C(C=C12)C(C)(C)C(C)C3(C)C Organoheterocyclic compounds Benzopyrans 2-benzopyrans 0.778 1742.06860809817 4028.75299091417 2467.57421166495 3999.13131094637 3697.51858227437 4038.33846843896 206458.881419377 145714.67472382 145385.057538937 134766.155871783 145297.761312645 208836.421805441 7159.33625596428 7444.32052688385 7106.56946497137 2057.02698112599 7644.96637400273 7268.59326599788 3170.03235406434 3311.23361740084 4444.97559839261 4024.80779545434 2837.94020885886 3614.13702679673 59924.4135012295 59187.0386265534 59187.5871348432
POS_2988 13.706 273.2533 5-[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]-3-methyl-, (2E)-2-penten-1-ol [M-H2O+H]+ C20H34O NERNKRPBSOBEHC-PTNGSMBKSA-N C\\C(CCC1C(=C)CCC2C(C)(C)CCCC12C)=C\\CO Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.836 3718.03132074552 51556.0416627915 3557.25729245561 4191.6921229693 4094.39048616366 2841.76756407762 129143.456359605 136542.214683358 155875.590581673 139745.922827677 158748.429941793 142165.397088145 11041.8661967462 20893.3627247996 111388.760287328 108756.833384234 122095.80774856 128201.994079098 13099.9704854841 181321.661911041 212764.279193344 253848.13334093 190376.308997075 224113.902244235 109979.808960512 83249.3178815696 81781.7863681243
POS_3003 8.915 274.25497 Fenpropidin [M+H]+ C19H31N MGNFYQILYYYUBS-UHFFFAOYSA-N CC(CN1CCCCC1)CC2=CC=C(C=C2)C(C)(C)C Organoheterocyclic compounds Pteridines and derivatives 0.842 103150.636339256 118617.500087563 126608.31452365 97938.6863788941 53137.8589410308 116983.623963087 106462.22155546 105900.507671938 111140.105177602 109952.61780988 78301.9471775394 89254.0950556325 71633.6397299765 67888.7438357868 74068.2466196408 58366.8630909203 65772.8413440673 58645.7534637708 83818.6281257965 73665.7301001989 69685.913445511 88878.7843749159 60327.1466874838 80783.462372406 86817.5430087624 86916.6409727542 80457.0581945499
POS_302 9.757 121.10156 Benzamidine [M+H]+ C7H8N2 PXXJHWLDUBFPOL-UHFFFAOYSA-N NC(=N)C1=CC=CC=C1 Benzenoids Benzene and substituted derivatives 0.77 24192.8286456777 18706.4224014993 19950.8913413801 21657.1719852492 16949.1406817152 19690.8192226993 97084.5060289183 96583.5100340517 96053.7009319008 91234.6392898494 100645.089847659 95198.434758419 29520.8087682527 30429.1872712955 32830.7934020069 26408.3666516703 29171.6679401304 29298.6798502811 28151.3103830647 12847.4172423649 20229.6489564748 10821.0044252096 15383.252656052 24072.6838800163 46856.3941579092 46875.4314189554 47442.3709374408
POS_3022 8.2 275.19855 9s,13r-12-Oxophytodienoic Acid [M-H2O+H]+ C18H28O3 PMTMAFAPLCGXGK-TTXFDSJOSA-N CC\\C=C/C[C@@H]1[C@@H](CCCCCCCC(O)=O)C=CC1=O Lipids and lipid-like molecules Fatty Acyls Eicosanoids 0.875 77354.4784973968 79123.0677099409 82815.2214859882 80772.0312608647 83873.8245317674 85273.8759954121 735856.624780779 742124.282124213 748369.203342248 760748.804010623 771301.580256173 782286.780239766 136368.231607337 134920.390854056 135052.127156891 134257.031002286 135623.11560698 142318.198009281 185047.528883608 184494.218717248 190386.650979375 190884.426078177 191096.618161643 193993.910033717 280894.804901584 276256.022703141 279183.999943204
POS_3023 11.684 275.19876 Nandrolone [M+H]+ C18H26O2 NPAGDVCDWIYMMC-IZPLOLCNSA-N CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2O Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids C07254 0.741 30486.178799558 30393.0127494578 25445.4005267371 30743.1819915301 28936.4466029921 29832.6772294634 29240.4298166596 35233.3342243239 32454.4894287217 42535.8615699053 47698.8137801076 50637.1520758742 12232.9235160857 19005.4998617415 16617.2069094339 16737.004240434 17658.3711648408 15834.4476477342 13585.5463266443 14401.5838907247 15275.2848122923 16532.2670905169 12338.6017443643 17614.4911587727 25993.3845671432 25984.8392348961 23243.0902815473
POS_3037 12.651 275.23611 14-(Hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0~1,10~.0~4,9~]hexadecan-5-ol [M-H2O+H]+ C19H32O2 LZAZGDZVFQSCFO-UHFFFAOYSA-N CC1(O)CCCC2(C)C1CCC34CC(CO)C(CCC23)C4 Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.75 3461.09058263887 820.488528681152 3011.24722483338 683.485892660129 3195.2999862683 2128.10225003181 43153.777964193 51824.5252096844 47028.1199069885 44775.8765121976 48653.9828605312 50226.990350686 4204.48750424391 7116.5449938253 8876.58820500375 8349.09045646471 10241.5842169667 5344.25839897785 5761.48644177184 3306.82513294068 5165.99425116212 4928.01629602327 3469.80119120953 4672.84013459573 13538.999997987 13434.9386439235 13599.6187454637
POS_3045 0.592 276.11942 gamma-Glutamylglutamine [M+H]+ C10H17N3O6 JBFYFLXEJFQWMU-WDSKDSINSA-N NC(CCC(O)=NC(CCC(O)=N)C(O)=O)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C05283 0.74 5129.56682733406 3582.56262195446 4060.9371644071 5472.43489394109 6479.89361105304 4674.24845206206 55046.1061141069 73886.5820900874 64369.9248105731 61333.0460691767 64224.1834806831 81252.1452978393 16402.7112176625 18653.9723780445 11885.1180031854 15754.7963755028 18102.7457003885 16496.0958268817 10918.0957389275 13039.973114679 10580.9977956743 17608.5010737296 11006.5168354322 9565.36883763438 29717.7492809519 29718.8343105268 29592.0004048084
POS_306 3.27 122.09525 Phenethylamine [M+H]+ C8H11N BHHGXPLMPWCGHP-UHFFFAOYSA-N NCCC1=CC=CC=C1 Benzenoids Benzene and substituted derivatives Phenethylamines C05332 0.946 3751.54493926359 1799.36477953662 4448.00470236 3406.25688946244 4003.54176754059 3279.51154261201 212962.483921063 201246.417489598 204535.07895354 208813.275193644 206022.445964778 214104.900300289 478341.518459096 480299.518846377 478779.827458086 478767.272154922 485459.453993497 486867.105987564 420840.589164158 430271.207595208 433414.444471827 440117.74205987 441416.089144779 441627.100556549 291648.261044922 288647.299337845 291646.57495694
POS_3064 0.667 277.08942 Clenbuterol [M+H]+ C12H18Cl2N2O STJMRWALKKWQGH-UHFFFAOYSA-N CC(C)(C)NCC(O)C1=CC(=C(N)C(=C1)Cl)Cl Benzenoids Benzene and substituted derivatives Halobenzenes 0.732 28052.1034418525 31082.0830139547 26765.1376705032 30916.7929971382 30707.3930778296 32683.0146442594 612100.653248207 636052.632984482 657514.463722013 652155.09296313 625286.230195905 664887.218004932 43645.9069843424 42515.367164432 43704.344183896 45397.7218204636 36948.5413903947 44398.5951154507 64533.9323634493 62317.1237086738 70487.5679652446 71856.5261073743 64684.4635933805 69581.6078313192 159851.988773316 164265.463534263 162702.000056016
POS_3073 3.671 277.16492 p-Cumaroylagmatin [M+H]+ C14H20N4O2 AKIHYQWCLCDMMI-UHFFFAOYSA-N NC(=N)NCCCCNC(=O)C=CC1=CC=C(O)C=C1 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 0.795 36717.644831404 36675.7063117191 36853.5696715921 40877.5843017334 41825.6355418534 41098.7509576274 232186.840285878 225169.733873093 224350.987068808 224922.394587011 228963.842947538 237436.642680655 1567222.78239813 1539441.39348926 1556502.26485793 1572844.11685889 1587189.09992885 1608565.55036089 358396.719406525 350519.429340186 360042.50467521 368260.018159205 368364.382407425 381157.739938771 511687.980334451 506096.676066926 511690.714348208
POS_3075 8.445 277.17435 (5R)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one [M-H2O+H]+ C17H26O4 NLDDIKRKFXEWBK-CQSZACIVSA-N CCCCCC(O)CC(=O)CCC1=CC=C(O)C(=C1)OC Benzenoids Phenols Methoxyphenols 0.725 11476.6136458048 15761.0585449095 14987.1071842327 13843.5809893612 16491.0001313278 21178.0616046126 157679.432626758 163282.81643201 156372.186893178 159979.648635419 160768.858310906 158399.148036347 41750.2038018521 34538.6678358495 60365.8030652574 30760.7849389531 73143.4977818503 61220.7771157174 35205.8977457249 50774.2627215327 48397.1555594979 39957.7879520156 33933.7140364988 39590.1911525085 77206.2308301029 76372.4447495059 77206.8319613098
POS_3079 7.21 277.1756 Shogaol [M+H]+ C17H24O3 OQWKEEOHDMUXEO-BQYQJAHWSA-N CCCCCC=CC(=O)CCC1=CC=C(O)C(=C1)OC Benzenoids Phenols Methoxyphenols C10494 0.75 20848.872957454 22394.3275334145 19458.5262235867 8999.77553094243 8599.00403404062 16169.3355811447 18390.6390179007 17884.7573492325 21558.3779147303 20237.5469052987 19841.270626131 21017.0771678657 110267.049841596 103265.153255165 104771.871740501 107125.629824409 106318.808690495 112168.450293469 20530.9320566952 20421.5518589221 22461.3394259979 23465.038204416 23005.909141181 80377.7733966323 46193.9755248636 42977.6428094885 46194.7457017862
POS_3086 9.187 277.18118 1,8-dimethyl-6-oxo-7-(propan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalen-2-ylacetate [M+H]+ C17H24O3 RIMSRWLZAHVEPH-FHXDREJJNA-N O=C1C=C2CCC(OC(=O)C)C(C)C2(C)CC1=C(C)C 0.744 292501.670829769 309526.474626387 398729.23217144 289892.005651977 303823.856129025 290070.719633984 202874.043096229 198411.006808937 201564.690097476 218852.160853098 214155.074449407 217206.429538166 239508.65144047 261773.582126037 238480.217151715 241751.815431796 352276.349439341 263722.259325213 290723.836073661 280567.208430092 282205.013588663 280550.000639409 384568.485744864 283689.426918447 268115.91226619 272802.41972054 268115.890188294
POS_31 7.421 79.05256 Benzene [M+H]+ C6H6 UHOVQNZJYSORNB-UHFFFAOYSA-N C1=CC=CC=C1 Benzenoids Benzene and substituted derivatives C01407 0.744 5509.94352585354 5628.19921049545 4238.89324948259 7909.45098945605 9423.26412149204 4328.18052601955 49711.7272478862 50437.6019616182 51379.4714175579 50093.9148046252 51546.0159322995 50155.7455315719 20265.6557225533 16175.3891223918 12954.5126590383 15308.9340766628 16979.639132309 18503.8028193643 8538.35891537432 4736.25785509668 3443.35262600723 8695.10100904738 8331.07366952324 5700.28229992472 24157.7141159004 22557.0681144438 24143.8047674642
POS_3125 3.662 279.08676 Sulfamethazine [M+H]+ C12H14N4O2S ASWVTGNCAZCNNR-UHFFFAOYSA-N CC1=NC(=NC(=C1)C)N[S](=O)(=O)C2=CC=C(N)C=C2 Benzenoids Benzene and substituted derivatives Benzenesulfonamides C19530 0.773 10081.9479218059 11524.4296356104 10601.5213157263 9875.90001311769 2434.45468034081 13679.2211398 24471.6406339375 21259.6494269871 22337.1994463277 19574.7966382262 23324.2600162607 23047.5844984487 2336.11924585516 3271.3020327671 5236.91672404431 5468.23355626828 5234.98412349893 3258.87095386388 3733.07472273986 7369.98211195575 10846.0554375779 2210.98955295224 2464.14345220377 2735.36743159949 6651.62735730516 5050.4812295528 5932.99997700021
POS_315 1.688 123.05227 Nicotinamide [M+H]+ C6H6N2O DFPAKSUCGFBDDF-UHFFFAOYSA-N OC(=N)C1=CC=CN=C1 Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives C00153 0.938 36777.0796866393 33076.4409283578 36912.9060203816 38264.5098060787 38983.4212413797 45612.4121257365 108271.933464193 97031.5411547906 109465.227838452 111636.64326506 109261.210402312 110172.274090686 53622.7846123099 48241.7658941356 44961.7299176157 49021.0569900974 53623.7826971238 55478.5504041151 130604.516814588 127562.190946035 139249.522255818 143498.462793954 127358.66404205 146255.778808312 78245.7342968663 74658.9783942451 78266.7693876701
POS_3221 14.294 281.17087 Brefeldin A [M+H]+ C16H24O4 KQNZDYYTLMIZCT-KQPMLPITSA-N C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)C=CC(=O)O1 Phenylpropanoids and polyketides Macrolides and analogues 0.851 3914.78736379503 1863.23927562295 3962.26507971893 3404.04517262948 3406.78871838447 3327.85694772538 228442.182665711 278704.979808491 243479.246365935 255301.341928383 255554.805007495 256154.21157645 27248.9961231858 19758.5343086406 19302.0507046606 15791.3496628978 37130.8739304865 28446.5812804089 3991.36084640819 498.558524011138 4892.57885720609 1936.25845327407 2944.81276678444 4727.27433199944 127388.538522671 129200.941445527 129154.795072932
POS_3242 3.192 282.1188 2'-O-Methyladenosine [M+H]+ C11H15N5O4 FPUGCISOLXNPPC-IOSLPCCCSA-N COC1C(O)C(CO)OC1[N]2C=NC3=C2N=CN=C3N Nucleosides, nucleotides, and analogues Purine nucleosides 0.88 6343.24033620713 6019.06139177549 6425.77478337425 6822.33732657243 7441.35457509668 7568.09629838037 20525.7396268433 20927.4244415892 22121.3515529655 21780.4758379447 22301.1237466102 23833.3627630269 108657.88184605 97624.5219391065 99936.0742081993 102255.43644329 106429.972353648 110532.946962281 40203.5255585154 43352.6693367985 44463.3462009803 43472.7054733101 45877.4757489986 45329.8962684737 40412.0668732367 36448.2382738656 40407.4117657258
POS_3243 3.31 282.11923 N6-Methyladenosine [M+H]+ C11H15N5O4 VQAYFKKCNSOZKM-IOSLPCCCSA-N CNC1=NC=NC2=C1N=C[N]2C3OC(CO)C(O)C3O Nucleosides, nucleotides, and analogues Purine nucleosides 0.866 4734.00801018323 4879.78875380029 4022.47727949715 4191.17747696617 5125.08210390134 4057.91797683437 71823.7180611413 57587.6990503212 60980.7982190818 61800.3973339389 61830.3880024468 60800.5388930768 50868.3338556606 44016.4147567004 44021.3572793926 41833.1813806959 40605.2356496609 48597.5900849213 44059.604729992 46538.28585377 46631.1173604039 40756.9850129882 39775.4460064282 43780.3313015158 39619.3210396019 39623.8543511673 40343.8934562484
POS_3244 3.501 282.11948 1-Methyladenosine [M+H]+ C11H15N5O4 GFYLSDSUCHVORB-IOSLPCCCSA-N CN1C=NC2=C(N=C[N]2C3OC(CO)C(O)C3O)C1=N Nucleosides, nucleotides, and analogues Purine nucleosides C02494 0.893 6962.13428510226 7050.6422617058 6816.94626771247 7270.72430158907 9125.23021963608 10028.383568314 109317.621879351 110278.902277399 112059.70043142 108948.760153158 117513.878894116 125419.120258802 84883.3596393053 85637.581508686 85668.0713826725 91644.1993351022 83889.1712896074 85773.5018935717 80924.2847095158 82997.6867405435 81770.5389647654 88730.9741381462 87287.0951884406 90825.191853715 68534.9154315514 70245.9067233495 68725.5788482177
POS_3245 2.948 282.12045 2-O-Methyladenosine [M+H]+ C11H15N5O4 FPUGCISOLXNPPC-UHFFFAOYSA-N COC1C(O)C(CO)OC1[N]2C=NC3=C(N)N=CN=C23 Nucleosides, nucleotides, and analogues Purine nucleosides C04779 0.836 3384.7878062224 3857.95863658651 3813.75910572936 3522.06104475636 3601.31329967917 3586.29850862045 18107.2410803522 18793.7160400442 19666.1853675809 20319.8808768026 19337.286905464 19310.2547981486 52450.0521876107 60007.461275241 61794.2432090379 58545.8011144421 50882.8400037101 56828.4951743491 26099.380530841 25604.2029661291 26614.8681690647 24412.1060917742 22127.5696614089 28815.7096851438 29119.4262797287 31437.466012719 29097.2601000849
POS_3261 13.602 282.27994 Dodemorph [M+H]+ C18H35NO JMXKCYUTURMERF-UHFFFAOYSA-N CC1CN(CC(C)O1)C2CCCCCCCCCCC2 Organoheterocyclic compounds Oxazinanes Morpholines 0.873 275740.297822022 261772.574189715 258222.53163346 344737.933727178 317023.466212076 396094.98343789 389847.919295759 447883.42685656 340312.988844932 431671.333321829 475873.955346485 388203.899847702 568512.977935049 535609.768513791 551866.319076542 492818.135507081 479375.699926366 297327.783506666 389736.515755995 405599.392475748 449941.764534357 528889.807269457 432662.419148272 519318.893799375 405737.882536068 377699.585705329 376066.079213714
POS_3262 11.887 282.28128 9-Octadecenamide [M+H]+ C18H35NO FATBGEAMYMYZAF-UHFFFAOYSA-N CCCCCCCCC=CCCCCCCCC(N)=O Lipids and lipid-like molecules Fatty Acyls Fatty amides 0.727 470000747.791921 269653362.624668 447340659.03726 470287651.422396 462340862.25411 271059560.168431 373137790.43304 375099711.278043 382272914.240049 378083640.710351 376923503.816324 390789704.413157 371588425.706581 386051251.519722 379657453.09492 380992581.068784 389585173.05921 235771658.92176 416423369.869849 425574920.421728 407412293.388338 417226824.660429 404998151.890771 411023635.102487 400521290.693164 385856503.283911 400511621.901266
POS_3285 9.096 283.20251 5-[5-Hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid [M-4H2O+H]+ C20H34O5 VOCJFEUCJDTXSA-UHFFFAOYSA-N CC1CCC2(CO)C(CCC=C2C(O)=O)C1(C)CCC(CO)CCO Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.787 5624.03392517335 3830.7979634458 4388.67545061468 4419.83204384596 1877.36617083233 3648.16430679346 48464.4848448383 52307.2405218534 52163.0031074809 53338.574160306 50888.1327711855 55666.8184168745 13726.8682020604 12569.9484160927 12948.6583309778 13100.4606886022 16913.3091399237 14185.2968769007 10986.5125228231 10908.9527661132 10833.2206454673 11294.6048161324 13202.0483646369 12389.8583390306 21326.6476744168 21220.2656244804 22084.0710219178
POS_3289 14.182 283.23874 Pregnadienol [M+H-H2O]+ C21H32O AXSZNOPJKXHJAB-VSKKVOLANA-N OC1CC2=CCC3C(CCC4(C)C(C=C)CCC34)C2(C)CC1 0.723 9699.0694476093 2626.7775515298 2976.71184403923 5894.55221593108 4841.87135609785 4504.09888764451 48574.0564217818 55150.8484176576 53734.2184731294 44192.6300103983 49651.3783730383 54111.4387206743 17934.4773869268 15178.163558188 18934.0950683371 20707.6531245212 29297.0241468333 21286.9750154185 7190.83298933844 8616.17385064856 6113.84764459745 10453.5763073719 9586.75726257211 8367.69789922103 25122.4067055712 25252.8210021687 26314.8627106703
POS_3318 12.399 284.29535 Octadecanamide [M+H]+ C18H37NO LYRFLYHAGKPMFH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(N)=O Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids C13846 0.816 72922360.9399426 72445964.5123948 72033880.3105546 71770862.9150967 72800500.9166288 73033323.861679 35213549.9389747 35325038.973728 32406762.6223802 35086277.9140616 34255565.2642456 33975551.7555039 62078540.9360451 66513788.9554646 59715234.9457093 59557053.7092212 61839547.3042869 67019068.6265954 69877191.5114806 69603042.4137344 67741258.9025026 65513606.7697498 68037671.291858 71171979.3466475 58659130.4338715 60232101.4722928 59713252.0200977
POS_3319 12.321 284.30582 1-Deoxymethylsphinganine [M-H2O+H]+ C17H37NO UGVBFHUWZNNKIK-QGZVFWFLSA-N CCCCCCCCCCCCCCC[C@@H](O)CN Organic nitrogen compounds Organonitrogen compounds Amines 0.749 48869.1307647413 109353.06482003 10000.01 10000.01 10000.01 10000.01 2277.7179519513 880.291669027151 568.773777565235 1761.20367890212 1693.21220166604 523.305147645311 10000.01 10000.01 10000.01 10000.01 10000.01 5281566.0310192 3566.52729181713 791898.080017513 2463.11286333502 1696.83008524334 375384.740687405 1288.80217070097 6801.98791580583 6573.43857492604 139141.016950153
POS_3344 11.815 285.21933 Retinal [M+H]+ C20H28O NCYCYZXNIZJOKI-OVSJKPMPSA-N CC(=C/C=O)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C Lipids and lipid-like molecules Prenol lipids Retinoids 0.824 11968.4841695631 9732.85562903885 378.042732178865 12918.2778430127 418.776483002359 1045.90646314824 109959.834645937 98214.8346042685 98782.3038526951 98379.8155530485 101706.643999613 107596.219254029 8977.04886629681 8674.64793049999 10469.7031306641 11995.9674400945 7261.24833128437 10774.3008335352 4991.31431292807 4277.50651618065 7126.83060422505 9341.59138433689 7541.88396318322 5891.72379334274 24058.0497956186 24095.5605325145 23146.9061178057
POS_3348 13.034 285.24136 2,3-Dihydroxypropyl tetradecanoate [M-H2O+H]+ C17H34O4 DCBSHORRWZKAKO-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)OCC(O)CO Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 0.882 182468.848362052 57949.6574621064 50494.36858103 59901.6484802321 49087.7457941342 58180.6531205881 181020.471813832 36123.1614158437 36549.2083596832 38626.8481912737 38702.4227251439 38586.0673054416 63731.5564273117 337688.763842189 352735.33924394 346938.321113845 353414.134990528 359915.627385882 187775.455915411 200817.733532346 192855.911417483 214040.138946678 222931.934079004 217473.363139282 4972.21075789817 5348.97340612399 5087.00000447667
POS_337 0.693 124.03803 Hydron;pyridine-3-carboxylate [M+H]+ C6H5NO2 PVNIIMVLHYAWGP-UHFFFAOYSA-N OC(=O)C1=CC=CN=C1 Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives 0.873 180133.144418784 177944.358314721 148499.329851239 96020.4767047989 110517.184910049 117644.636703612 189701.78204255 193722.040194171 362282.172250845 182998.652607922 173722.680955607 173805.02384495 398219.741939036 393833.540032496 424504.365663132 228164.493717068 329016.581067274 377761.801154264 81881.1554286946 82216.3995998101 97064.5376866937 81691.7535335229 74407.7464066277 74668.7475935177 183098.726307102 184046.435630278 209203.517155454
POS_3399 9.829 287.09119 Melilitocarpan B [M+H]+ C16H14O5 QDFJNOVWEADTGJ-NHYWBVRUSA-N COC1=CC=C2[C@@H]3OC4=C(C=CC(=C4)O)[C@@H]3COC2=C1O Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids 0.803 3370.09687545102 1001.9162947174 738.44583896309 473.203545922389 512.124895964627 591.185281902163 13870.1149816219 6499.35229678915 4144.52373613838 1174.48287394856 2717.31636494736 2385.90755485403 716.329021210903 582.270620444802 1032.26617749001 538.323720841318 353.636712675005 1510.81638682852 404781.51951803 410995.362420787 412523.521039794 421659.974642421 429658.117528759 436811.396714233 86631.4509398032 86932.6782706627 86932.6499041641
POS_3412 10.374 287.23495 (2E)-3-Methyl-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-2-pentenoic acid [M-H2O+H]+ C20H32O2 JFQBNOIJWROZGE-YSNLAMCCSA-N C\\C(CC[C@H]1C(=C)CCC2C(C)(C)CCC[C@]12C)=C/C(O)=O Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.708 2692.94675061849 2963.05355986408 1990.56374476192 3006.90698525 3206.80719214992 3096.28062588972 10450.264794509 7154.680148139 10613.0824611381 7626.48542479348 18593.8806328998 9941.37998021289 63932.9913368204 65206.1841146578 62588.3620329794 61165.9187738198 62422.6607619383 60271.0815942479 10201.4261869259 10180.7022450182 9605.9422276707 9543.14342628161 10361.9856266939 10323.6579923217 18146.0595317904 22568.8208953021 19381.8043242085
POS_3438 9.657 288.25247 Lauryl diethanolamide [M+H]+ C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N CCCCCCCCCCCC(=O)N(CCO)CCO Lipids and lipid-like molecules Fatty Acyls Fatty amides 0.759 8481.14610614855 8581.75596407323 9213.98857209967 8221.95353774318 8484.08234967535 8847.81250546662 6440.70998298685 6052.84751224652 5873.06652964034 6552.30850333936 6038.96560502694 9256.97957981769 30393.7421658244 31378.441392644 30439.9375997011 31842.0110337894 31685.8625266271 33186.5125750137 1983.38911417155 1965.4466824791 1823.42349016999 6654.47433206074 2813.5699299734 1636.55971254543 8501.65991267709 8006.21494680981 8263.99999361119
POS_3448 5.368 289.07031 Dihydrokaempferol [M+H]+ PADQINQHPQKXNL-LSDHHAIUSA-N O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(O)C=C3 Phenylpropanoids and polyketides Flavonoids Flavans C00974 0.87 18751.1019232753 19212.7957683893 20216.7259906368 18801.4062404522 20295.317883491 21279.0078976807 6668.74906979694 6915.26159100797 6823.6241729978 6972.87487384878 7228.39439965046 6470.52493992931 50599.9715838738 50313.9638070874 46641.5941045032 49255.967863381 49587.9415993252 50704.0994781058 20053.4985849888 21488.4820831746 20705.1715611629 22000.7964721436 21494.3274753345 22361.772490145 21268.6628851841 20781.801768132 21268.2128317771
POS_3451 7.868 289.17789 12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyl-2,4-tetradecadienedioic acid [M-3H2O+H]+ C18H30O6 QFZISQBFEIXWDM-UTLPMFLDSA-N CC(CCCCC(O)C(CO)C(O)=O)CC(C)=CC(C)=CC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.796 10313.9240261158 13346.5612213277 12296.8950615071 11919.9884453205 13523.8810580905 13755.8653667953 92295.7307037496 88828.7063614394 90607.4670176178 83288.7345323084 85808.1182371068 82562.4114746392 15688.648108434 19754.8357420728 26725.856734819 25010.2768710805 19037.365896263 26331.7850730139 7849.82583170292 9893.64801499916 5848.92179848431 7531.06946455153 7012.49409824233 7216.41802323281 37661.5810848848 28468.6977711403 38113.9707792224
POS_3458 9.729 289.21335 h_61_17_Epioxandrolone [M-H2O+H]+ C19H30O3 QSLJIVKCVHQPLV-ZXOYHYBESA-N C[C@@]1(O)CCC2C3CCC4CC(=O)OC[C@]4(C)C3CC[C@]12C Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones 0.734 7874.25381270216 7751.70339842159 7043.81775385249 7533.03256643177 7167.68183642421 7433.25691987552 62147.2183703284 62954.4666825161 63795.3676379758 59870.81975323 64373.3503383962 65054.7882630027 9376.9875036407 9557.03305649901 9913.8823040992 9692.99021158326 9048.75762995927 10691.1475352578 6559.29876383977 8214.75446881335 3973.71730110587 7593.7371249091 7116.07739807493 7620.51878880169 24819.2614159631 24195.361017606 24893.7173215036
POS_3467 1.952 290.08609 2'-Deoxyguanosine [M+Na]+ C10H13N5O4 YKBGVTZYEHREMT-KVQBGUIXSA-N OCC1OC(CC1O)[N]2C=NC3=C2NC(=N)N=C3O Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides 0.842 46935.3704660099 48452.0849734629 18574.6659005575 48692.7936011707 38366.3665291542 40498.2570799693 993.772798396811 306.646046834284 246.789598517029 1319.43287419471 390.750403659395 613.804155414811 90952.2291912909 93414.0890856964 4700.34560123583 96386.722973999 104097.622887045 100419.715943557 285002.779906046 292035.966188166 296737.324741553 303957.320169232 189390.810864945 323543.664648835 96313.7672548647 92906.8024494058 97153.4246939647
POS_3479 1.483 291.06686 Inosine [M+Na]+ C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N OCC1OC(C(O)C1O)[N]2C=NC3=C2N=CN=C3O Nucleosides, nucleotides, and analogues Purine nucleosides 0.793 6465.91893559337 6468.63582378201 5840.83433837517 7009.26516289509 6809.71947423492 7618.35038861362 6446.16885910114 6375.79024315626 5603.74108528611 6479.01418991898 6197.86007754328 5752.70377112953 3128.13984205322 3261.48998332907 3971.79509441157 2963.02854606761 3867.72251208784 2084.70812432678 8076.84974318665 7809.22501839246 8669.20260708408 8656.21873022497 7502.27775660616 8333.88061059813 5783.54295777438 5560.84290539931 5602.40395781678
POS_3482 4.064 291.08502 Catechin hydrate [M+H]+ C15H14O6.H2O OFUMQWOJBVNKLR-NQQJLSKUSA-N O.O[C@H]1CC2=C(O[C@@H]1C3=CC(=C(O)C=C3)O)C=C(O)C=C2O Phenylpropanoids and polyketides Flavonoids Flavans 0.93 93637.1543255584 95922.0231744557 94238.3586544942 99490.3151602363 99811.5912921691 101821.515120657 14516.3255022698 15667.9731206247 13627.3650839749 18011.4816330314 16129.9068066043 17234.5798755803 4438.48929899089 736.373445838177 2896.4840597318 3380.57026944854 2116.91443100936 4864.04971979384 24903.8246090727 24733.3608907119 24753.4644738582 25832.4631812881 25483.6712652513 26071.6840246021 31744.8769572606 31882.6018427004 31881.8640962429
POS_3483 4.563 291.08765 (+)-Epicatechin [M+H]+ C15H14O6 PFTAWBLQPZVEMU-ZFWWWQNUSA-N O[C@H]1CC2=C(O[C@H]1C3=CC(=C(O)C=C3)O)C=C(O)C=C2O Phenylpropanoids and polyketides Flavonoids Flavans C09728 0.847 31964.0439060002 31888.837360766 32379.2331130373 28517.010322642 27304.7466851198 32211.9989031239 1142.27146611913 2610.30509803938 1238.01013670432 3322.09037211192 1629.16259510547 812.549062288742 809.895946213305 1172.38854564092 515.49211600041 639.086654637379 501.760451540024 306.399500660749 7364.9978080401 7418.84524102789 7825.51566416838 8012.84500919698 8108.9028648324 9088.27801863456 10019.000008244 10220.6044870058 9553.89465448529
POS_3502 8.03 291.19357 h_92_Oxabolone [M+H]+ C18H26O3 GXHBCWCMYVTJOW-DNBWYCQVSA-N C[C@]12CCC3C(CCC4=C(O)C(=O)CCC34)C1CC[C@@H]2O Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids 0.709 23249.7136542334 25859.3006485888 25774.3678820974 24562.716561838 25779.4661560736 26530.5965120199 147946.677757867 144567.874207799 147609.013648362 157791.62521943 160676.175795728 154712.296390052 24568.7667697899 24564.2689589907 26434.8727952984 26368.8047277307 27793.211760092 27824.4418454346 35914.3561037642 38204.5422982556 37155.4981538189 39410.1031792094 41190.100600283 41002.3827101611 58966.8146860484 58535.7505025569 58535.9946810191
POS_3542 3.512 293.02924 Brevifolincarboxylic acid [M+H]+ C13H8O8 JFJWMFPFMLRLMI-UHFFFAOYSA-N C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O 0.894 1368.79711038846 1298.46972038758 1391.43405531561 1307.24474540404 1627.83153256011 1460.3338264552 41413.0623697532 43719.340011794 43473.9532291551 40779.4232541587 45165.1964680819 46089.1866921643 2796.19046213694 1628.29077006488 1835.64909540255 1680.88383653518 1891.06641597751 1849.72004922248 1881.95841716822 2070.11096431056 2724.68298465708 1960.24667641194 1862.29179089129 2089.58454996283 12627.4517578574 12411.3167863077 12627.5356229487
POS_3544 4.691 293.10043 Norcimifugin [M+H]+ C15H16O6 FHCHSXPHLRBEBR-UHFFFAOYSA-N CC(C)(C1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO)O 0.823 294344.095584542 305210.760310375 294601.724652298 309330.548140854 312400.041720537 320886.720244132 2461.85591527197 764.556246867813 1719.15349551084 1868.3091821467 1476.34932572022 3118.52193491946 861.06986637921 1042.0263904825 960.422785840333 1606.01641324078 1704.54995532578 1141.91531493945 1822.75852315478 1286.97478995937 2141.52960996058 1250.17057854249 2015.48602051536 1309.38358702478 30822.4774416334 30238.3414570746 30536.9999926271
POS_3562 8.856 293.20963 8-[3-Oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid [M+H]+ C18H28O3 RHVWQVSLVMXMBR-XVNBXDOJSA-N CCC=CCC1=C(CCCCCCCC(O)=O)CCC1=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.887 313190.345137941 323113.625692469 321534.744048946 324442.932580323 331145.395455015 341272.446821298 2383397.67412734 2409092.94992863 2383815.21503648 2459026.60026922 2475830.75934459 2551536.55936005 224260.240785982 224320.094547905 224256.372760076 228262.505863645 237877.363124895 240625.319959747 112928.025253211 92368.247733381 99942.8097862526 115000.245728396 90271.3564944409 115000.841938127 716199.928890669 712642.188610728 712629.551363043
POS_3569 11.836 293.21066 8-(4-Oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoic acid [M+H]+ C18H28O3 PMTMAFAPLCGXGK-UHFFFAOYSA-N CCC=CCC1C(CCCCCCCC(O)=O)C=CC1=O Lipids and lipid-like molecules Fatty Acyls Eicosanoids 0.786 14272.7582606816 13143.0577986469 10142.8575213781 8918.36412718105 12998.6004540896 10760.1521854002 54405.1099556602 44038.359457375 56159.7134998333 59445.0341641445 53274.9420552813 50279.7331974329 20559.6692867689 24233.1376033272 31532.4401210175 26302.1736175747 37773.5481363633 32517.5520613199 14208.9597628991 13660.8302142687 13089.9422501607 12703.8100749679 18019.4316043625 15546.1462092807 21736.3515903518 20759.4149452372 21730.4075532214
POS_3577 12.262 293.24789 3alpha,17beta-Dihydroxy-5alpha-androstane [M+H]+ C19H32O2 CBMYJHIOYJEBSB-UHFFFAOYSA-N CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2O Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids 0.928 1451200.3868714 1509624.18468425 1506236.79605182 1538775.68133813 1585089.05966859 1610724.10542238 1980530.10601932 1944134.2320927 2021678.3498297 2019139.71284373 2154902.1446779 2137872.50097577 861157.451402238 860274.240258921 859796.101158229 858056.764057095 853665.565620224 862466.230241047 1893703.91464562 1988795.52283137 2013071.20013248 2021004.33277551 1961579.2758896 2087026.14861628 1533515.72875963 1533517.36904666 1534982.04862954
POS_3580 12.484 293.28384 (2R)-1-(5-Hydroxy-3-methylpentyl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenol [M-H2O+H]+ C20H38O2 MCHQEVJMCLOQAZ-AKMRJOLWSA-N CC(CCO)CCC1[C@](C)(O)CCC2C(C)(C)CCCC12C Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.795 2460556.04532288 2573268.44446115 2524784.419718 2532362.27209112 2697877.27126402 2601605.76182422 1602949.37622585 1681047.23730654 1690515.7071382 1679270.76235134 1663774.38092622 1862331.95515537 2017089.37399376 1899501.56684183 2018059.43469061 2005070.54195375 2028798.97982457 2148753.11529203 2792565.74953261 3211630.49965319 2819398.28520172 2911661.35956342 3025974.50469213 3129191.29471088 2078533.11666861 2106964.8010564 2084238.85818336
POS_3585 8.529 294.21378 Pramocaine [M+H]+ C17H27NO3 DQKXQSGTHWVTAD-UHFFFAOYSA-N CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1 Benzenoids Phenol ethers 0.722 29119.0049434313 30767.7228348451 29574.2259567079 33162.0499657952 31400.3146717201 34876.2097340563 57362.4895305774 110225.611240873 149626.136119592 148201.493167794 149989.61571484 146414.520972108 53793.3767071497 53012.9389906928 53579.3944362822 52025.6789048406 54737.1535769661 56649.3807901314 12733.335159201 13953.6067937209 15649.4978655974 13608.278893547 26197.7815937826 12941.0360590018 37162.999929447 32736.4084871568 38572.180604756
POS_359 0.657 127.0384 4-Hydroxy-6-methyl-2-pyrone [M+H]+ C6H6O3 NSYSSMYQPLSPOD-UHFFFAOYSA-N CC1=CC(=CC(=O)O1)O Organoheterocyclic compounds Pyrans Pyranones and derivatives 0.703 113157.527160781 115395.410137403 111330.077148901 116303.446501763 116890.493395699 114161.733977398 306817.899875593 315688.038272838 327647.396069491 329340.315822347 314893.336545071 340530.74701232 220966.20742559 220519.865426219 222632.034327463 228438.522228629 208513.916464337 224470.960661923 206297.917047443 208742.129265384 227345.77607828 227631.190209309 220634.152190407 222440.521270977 212055.786817266 219019.413220377 212039.063040821
POS_3592 6.433 295.05707 Microminutin [M+Na]+ C15H12O5 AZYVCLJYWIHOAD-UHFFFAOYSA-N COC1=CC=C2C=CC(=O)OC2=C1C3=C(C)COC3=O Phenylpropanoids and polyketides Coumarins and derivatives 0.715 82447.3643365757 91362.8975310849 79124.381785636 94026.1896939815 93382.2672026677 99309.8803251602 162.534644381229 178.057966889128 106.11280469073 229.843999952895 165.075104486388 83.2296251908323 622.446112290014 956.24465807739 484.589483294942 881.128895758087 631.137179560202 625.680663912484 37356.6333274443 40264.4832774467 39061.2157930195 38048.6517235384 36268.0971201604 37900.3973249819 2124.95506419306 1792.11088446198 2129.04318259188
POS_3611 6.364 295.18652 Cinchonidine [M+H]+ C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N OC(C1CC2CCN1CC2C=C)C3=C4C=CC=CC4=NC=C3 Alkaloids and derivatives Cinchona alkaloids C11379 0.724 3416.05068700739 856.461812748865 734.711942408713 1505.44308531375 2651.41337177921 2457.37708920233 16658.655403898 14082.929665822 13798.6852755344 16203.1056392254 22690.057641486 17794.9438279416 36617.6141860534 41256.8525858364 35595.1133770372 39782.0047404232 34899.0864142112 39314.9494258668 20668.2635303226 18536.0863029513 18599.2488354062 19716.3547073426 17766.6952683646 19892.9455464296 27001.9567851359 28379.0294127282 27425.0000164379
POS_3622 9.232 295.22614 9-Oxooctadeca-10,12-dienoic acid [M+H]+ C18H30O3 LUZSWWYKKLTDHU-UHFFFAOYSA-N CCCCCC=CC=CC(=O)CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives 0.761 458917.531241545 468852.520887241 487148.930214492 486662.254756805 481543.99053084 483836.823881043 626004.751152955 564451.873526603 618953.296572339 582361.538688143 628994.438993132 642485.660413251 244853.340038159 300127.98153106 309727.230396314 222372.537462234 321105.711752243 325563.552229582 184456.282322507 186319.587689963 189659.780141625 184159.921294218 193994.470403237 191647.187136476 335784.026239542 351710.508118371 351411.85793775
POS_3627 12.637 295.2623 Methyl linoleate [M+H]+ C19H34O2 WTTJVINHCBCLGX-NQLNTKRDSA-N CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC 0.938 428539.460004399 451420.421029905 470427.619360709 469116.285457354 476296.44539567 477936.834703268 149320.516930919 177807.028991905 167262.209234804 165315.56527228 185929.164726296 174350.64956619 194655.742778578 197927.57101121 199379.578116381 200603.365744237 203963.90668253 206159.878855587 1405274.09229368 1456296.24382843 1445535.51254486 1470212.11374551 1475755.8309526 1502085.64904149 626652.083336438 626644.796821452 615291.504485269
POS_366 5.377 128.10538 N-Cyclohexylformamide [M+H]+ C7H13NO SWGXDLRCJNEEGZ-UHFFFAOYSA-N OC=NC1CCCCC1 Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives 0.789 52154.0187598451 52611.9719165039 79824.0279024883 51625.1579480817 48938.7945905786 50790.5763937993 35294.8646786955 30900.1259962017 32820.4730058631 35732.0505148203 31396.052017296 28887.8271201233 45616.1648240208 38403.2774096272 43519.3685175849 41712.9562791749 61408.5356520542 41906.2480778322 44279.3421593445 40652.5887138783 43576.3202570676 39991.8825374965 66098.1674606203 44843.1911350872 44161.0419986615 44656.0669413523 44654.4054522812
POS_3672 4.214 298.09796 5'-Deoxy-5'-methylthioadenosine [M+H]+ C11H15N5O3S WUUGFSXJNOTRMR-IOSLPCCCSA-N CSCC1OC(C(O)C1O)[N]2C=NC3=C2N=CN=C3N Nucleosides, nucleotides, and analogues 5'-deoxyribonucleosides 5'-deoxy-5'-thionucleosides C00170 0.882 37931.818945395 36589.6991336655 33862.9620473376 37811.8105882598 37764.5933255773 39653.8748957488 189892.197822191 190175.306238347 190021.958247049 191810.461851171 200475.318707958 203814.899974335 1164001.13705554 1175027.60753116 1166497.97476096 1166178.29156004 1160290.91908124 1190829.82755377 709273.414304512 709243.527261334 721522.987862854 735517.44859399 716541.273929787 744266.695923897 471023.597103981 473026.608385947 473021.050778211
POS_3677 11.938 298.27029 Palmitoleoyl Ethanolamide [M+H]+ C18H35NO2 WFRLANWAASSSFV-FPLPWBNLSA-N CCCCCC\\C=C/CCCCCCCC(=O)NCCO Organic nitrogen compounds Organonitrogen compounds Amines 0.706 27335.4473844641 23732.3169386724 25278.594586203 20710.1063434757 31960.0431439128 22455.4140900935 60367.4178180251 48767.1949633462 51667.5619585545 56375.0115817402 68981.0166123996 59733.9559281304 98738.4909281473 82292.8306678013 101176.348941601 91182.7326861885 68791.1527733681 73734.1150086131 140644.015081939 132771.768113162 131634.847338791 131715.903028949 125653.681285982 144422.073494907 74312.9999011169 68097.7334975169 76302.5686904127
POS_3697 12.883 299.2012 Norethindrone [M+H]+ C20H26O2 VIKNJXKGJWUCNN-XGXHKTLJSA-N C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids C05028 0.722 989.386133935754 365.716532529426 368.01767027717 715.118077926854 258.941260623857 310.005141236285 4544.71227059912 6768.95360227348 13847.2673029687 11742.722077764 7744.07187915056 3935.21332531825 67094.4888639033 79470.7528420781 73312.5402980575 75735.0944201111 60506.6618612187 70041.0588374357 10550.0270171494 14888.917590583 12092.4481655665 14180.8559240403 12835.9859508077 8946.22822490338 28806.9798244066 27400.8467486687 28797.4106946042
POS_3717 11.162 300.23038 Dehydroabietamide [M+H]+ C20H29NO AKKQGFKWEDCWJK-UHFFFAOYSA-N CC(C)C1=CC=C2C(=C1)CCC3C(C)(CCCC23C)C(O)=N Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.771 732218.606670705 742766.807265878 706701.231620711 769729.448496326 768908.805714339 778557.061237524 421904.06670693 431282.030202347 442394.745090195 425921.195343173 433170.724748419 435693.393478629 169240.859642218 174894.906936936 256413.484012999 258419.744020568 177889.847650381 165595.080128328 502045.213740952 534034.807889663 530821.945159566 518310.742574075 518207.698620499 524955.301824543 466456.336231736 453814.838358902 466448.962554287
POS_372 12.865 129.07014 Naphthalene [M+H]+ C10H8 UFWIBTONFRDIAS-UHFFFAOYSA-N C1=CC2=CC=CC=C2C=C1 Benzenoids Naphthalenes C00829 0.786 542.58602482773 629.753843542814 395.062661701864 2073.23013181265 674.975161836574 1574.92286886839 1686.9329504844 3488.08888404259 1125.57842881665 847.648625153088 9684.31784312507 933.785631433721 49335.2743442027 66725.9259201779 58343.0858581225 64360.4585169627 61094.5930725931 59893.6477805377 9758.78524183311 12154.1838483125 10542.5946691546 10098.7704223659 10551.2291768135 11710.8753413118 22370.3889042757 19780.2387501274 22368.0189797788
POS_3720 11.689 300.28806 Sphingosine [M+H]+ C18H37NO2 WWUZIQQURGPMPG-KRWOKUGFSA-N CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO Organic nitrogen compounds Organonitrogen compounds Amines 0.701 33841.2806927471 36044.7511045231 44674.0441102777 32086.9300041588 30702.667683642 31275.8507099556 26947.3954633088 23750.2343432258 25273.5750181209 24022.8370982312 24210.4932353338 24321.387551468 108777.585428865 101712.204342877 113785.5263914 105968.266170062 112214.306567914 102355.954222907 58468.8028070588 58742.2533359079 61762.8919950351 55358.1501252642 66921.9672170538 60865.5582173075 48465.0249232682 50174.8965233568 48563.0153645641
POS_3747 9.118 301.21313 Grandiflorenic Acid [M+H]+ C20H28O2 RJIPNPHMQGDUBW-LGEIONFXSA-N CC1(CCCC2(C)C1CCC34CC(CC=C23)C(=C)C4)C(O)=O Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.761 3406.19563060592 2782.08369893968 3846.8408727448 2601.50976344273 3756.99015359388 2120.69800244532 40397.8078651626 42874.186601055 36173.4520641698 41140.8012046109 42040.9256396155 43728.1998202199 9207.48992406705 8891.50781675151 10891.5500752555 8279.84022011271 10065.8607523659 9185.99057489763 10494.9089792674 11249.7131008132 11169.5915341993 11528.1843895457 11053.665658966 10997.6022258127 18124.2049741471 17870.5406179845 17870.6802726702
POS_375 0.609 130.04938 DL-Pyroglutamic acid [M+H]+ C5H7NO3 ODHCTXKNWHHXJC-UHFFFAOYSA-N OC(=O)C1CCC(=O)N1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C02237 0.866 190385.520889958 182938.634697797 181021.053018578 194200.911270519 207690.795030072 200490.34690536 1052982.30383462 1027298.73690373 1078639.01876376 1074007.51556647 1055279.70648705 1073119.96449664 1635548.43305152 1629362.96948047 1574426.06775288 1687397.05860874 1577848.29032768 1681607.91531559 1100920.02599066 1109440.83078413 1145537.80310609 1155077.31658328 1103260.15236033 1114388.27410029 1032491.90138221 1032491.49924664 1035524.19818367
POS_376 4.336 130.06287 Indole-3-carbinol [M+H-H2O]+ C9H9NO IVYPNXXAYMYVSP-UHFFFAOYSA-N OCC1=C[NH]C2=C1C=CC=C2 Organoheterocyclic compounds Indoles and derivatives Indoles 0.79 1905.18634104524 1717.59633539536 3498.39637569412 2470.6592803187 1972.92599773013 2088.05589802053 29464.0473949743 4288.23045374605 6635.98521466307 24416.6116787921 1689.85122890959 1496.46179200852 68717.7405531263 67580.3168050601 69602.1317234426 69452.4407832135 70735.4000543288 73998.9348186024 4198.32258331804 4131.40781286062 4989.03103906649 4826.98901016424 5064.4837879171 3447.10831966322 23384.4957977329 21650.2060678933 23386.2449165961
POS_3769 11.033 302.30319 2-Aminooctadecane-1,3-diol [M+H]+ C18H39NO2 OTKJDMGTUTTYMP-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(O)C(N)CO Organic nitrogen compounds Organonitrogen compounds Amines 0.838 34263.9526691374 37147.3138852106 31769.8827149463 34290.9198213819 32265.1962199734 36576.9423768586 3371.88551858603 2426.97600148249 2802.70246243793 2713.29818867161 2834.50622838369 2458.47348909473 23204.4769174409 22774.1144242762 24774.70588039 25152.2045730332 23071.8633006637 25170.5606727868 35416.6473753125 37786.6397847585 39090.1428245825 42683.7144313377 37452.0606588856 39428.7629617003 29038.8634323807 27946.8658059663 28405.9999856218
POS_3780 3.204 303.04926 Herbacetin [M+H]+ C15H10O7 ZDOTZEDNGNPOEW-UHFFFAOYSA-N OC1=CC=C(C=C1)C2=C(O)C(=O)C3=C(O2)C(=C(O)C=C3O)O Phenylpropanoids and polyketides Flavonoids Flavones C02806 0.817 3692.49111806637 610.490850290637 2213.16797951791 2255.38496386507 3527.19265476205 3572.87105014049 94971.8367849803 100364.981614623 115888.077102247 108659.921997244 90581.076811042 77262.9941389949 1743.40030586099 1520.31225124515 990.498006104129 940.429942059616 2675.87495717593 975.821484042327 46404.5525994231 48862.4495475818 38357.265226216 52696.897737525 19415.0339867188 53755.032146345 19398.7249022902 19846.504543052 20179.2695916034
POS_3784 6.469 303.08575 5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one [M+H]+ C16H14O6 AIONOLUJZLIMTK-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C2CC(=O)C3=C(O)C=C(O)C=C3O2 Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 0.765 5302.53802217578 5134.50861108204 6036.54282765792 6065.98572145102 6159.36766678179 6190.52121360137 1198.13443990739 1344.15173301214 1631.47793383118 1384.21737977891 873.243903203069 917.521596912296 18392.1371322019 16568.8493616153 17651.1144340739 12995.3331097201 19803.9985070302 16251.8694100746 2931.94113875213 4351.47706662396 3981.80875872065 4035.66889319379 3654.57137055635 4223.06691669004 6235.55263114379 5752.39647977259 5844.54936143412
POS_3794 11.228 303.25082 2-Monomyristin [M+H]+ C17H34O4 TVIMZSOUQXNWHO-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)OC(CO)CO Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 0.742 30111.3946585273 31550.3002062224 30915.4874121638 31012.9647033575 28469.1566636161 29177.0869508895 22217.8170527536 16190.2606207336 22261.3139438139 21419.7995656203 20275.7727375671 19170.5070973294 21562.6396506964 23704.9143124848 22894.6160635243 29364.4095019607 24500.1940223941 26550.5252535038 33702.9332181575 30630.3194934762 33096.7006868237 32774.5239107992 36562.6704164775 35239.0634533354 23228.74333366 24370.949449732 24295.6624142135
POS_380 0.798 130.09511 Pipecolic acid [M+H]+ C6H11NO2 HXEACLLIILLPRG-UHFFFAOYSA-N OC(=O)C1CCCCN1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C00408 0.804 37451.5016352866 37151.4614825527 31601.3380555874 40005.9034612359 40943.2059359283 42870.485129518 151026.573739127 132220.310000568 193821.978931451 141835.085990531 191103.480904737 195718.881748897 279948.925491817 238210.014585928 243448.481468757 271821.264170554 262082.361118343 273632.484516436 109451.971482801 101029.279133227 100744.338280906 83217.6082422369 68555.4336345429 119057.46077734 143521.95301468 139425.779278624 144367.464753454
POS_3805 11.898 304.25888 Fenpropimorph [M+H]+ C20H33NO RYAUSSKQMZRMAI-ALOPSCKCSA-N CC(CN1CC(C)OC(C)C1)CC2=CC=C(C=C2)C(C)(C)C Benzenoids Benzene and substituted derivatives Phenylpropanes 0.853 26896492.0642251 28059334.4639205 26342821.1088113 28656208.4849558 27677324.2203404 28106230.0246531 20336037.5592993 21024141.3296809 21414259.7240351 21273342.2068048 20794891.9489215 21355106.2076463 24268941.2966958 25641706.6726984 24045527.5606109 23763504.4818191 23536330.887153 23272073.289841 25931117.1350356 27586734.3950522 25297396.9071017 26744032.8104802 24302315.2603216 25303501.2466532 26313222.522935 25042444.8935425 26312987.0339267
POS_3812 9.47 304.297 Benzododecinium [M]+ C21H38N CYDRXTMLKJDRQH-UHFFFAOYSA-N CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 Benzenoids Benzene and substituted derivatives Phenylmethylamines 0.754 21462.2410089002 20192.1664243541 21089.8058078354 20082.8556329382 20547.7670443862 21522.8818025747 48814.4122467848 50400.938867519 49490.5202450677 49610.2299051321 51259.3397152081 49644.3702553238 29795.035679811 29400.9300526466 29416.1672395348 29573.4735278186 31267.1435335005 30890.9380416319 15276.3816406842 15720.846352704 16099.2981781444 17129.830343217 16715.4906225407 16321.6698162092 29018.5019730077 28063.879074867 29022.2750955254
POS_3815 4.808 305.06415 Taxifolin [M+H]+ C15H12O7 CXQWRCVTCMQVQX-LSDHHAIUSA-N O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(O)C=C3)O Phenylpropanoids and polyketides Flavonoids Flavans 0.761 5978.35167167008 6276.00417233371 6636.95487299695 6350.95246718427 6875.32709923759 7637.61151185476 15435.6961188244 15656.9772986615 14484.1913537012 16236.5661890713 15318.6578050165 16682.2195760573 7971.98763244713 9303.93685203903 9840.52503655943 8150.63235042583 8642.6079188424 8958.02954308337 22730.1628855225 22734.2561148002 23698.0458496339 23855.4385397927 24058.791303486 25161.6775535188 10786.3903318516 10786.7774339231 10869.2473950288
POS_382 1.055 130.09673 (S)-2-(Pyrrolidin-2-yl)acetic acid [M+H]+ C6H11NO2 ADSALMJPJUKESW-YFKPBYRVSA-N OC(=O)CC1CCCN1 Organoheterocyclic compounds Pyrrolidines 0.755 16998.1255988265 18851.1826573636 14767.0197980939 16165.9599833219 18836.5978025154 18521.0987720107 279695.966177086 270085.253456591 280920.716301295 283397.494462274 288319.54349621 293482.018868325 646326.053472578 646227.0651877 703208.33505943 672467.187031549 678405.592812137 701507.60843725 108285.161214929 101799.6398841 105880.435385007 108684.448320683 101257.853418201 112976.697758894 290040.729115532 281712.805153843 287669.999899459
POS_3832 9.021 305.24597 13-Hydroxy-7,14-labdadien-6-one [M+H]+ C20H32O2 SGKBPTZDIUXCMW-LWCVALJOSA-N CC1=CC(=O)C2C(C)(C)CCCC2(C)C1CCC(C)(O)C=C Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.727 1797.30255378501 1566.53577076704 1570.81103457524 1000.68612730087 725.612184816432 815.802338186716 52115.1941019393 48938.7795610442 57154.0360266655 51016.5412413603 52117.2460722472 65909.0633386455 3482.82399212937 1546.82526095397 1759.15151669392 3976.85708236294 1645.92640058817 4567.8755853926 3549.49545984319 2811.25410702813 3216.46882936172 2439.53490556472 1985.89958589852 1306.77901237405 14405.9999995962 14394.1161548355 14425.3318375512
POS_3853 12.841 306.27771 Cyclic cmp [M+H]+ C9H12N3O7P WCPTXJJVVDAEMW-XVFCMESISA-N NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H]3CO[P](O)(=O)O[C@H]3[C@H]2O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.906 120824.481264723 239669.461116543 227876.188771259 237554.969195169 213300.879778831 237493.159876416 61770.3216157302 12906.8786277752 15465.7269784101 10196.5098586538 18971.0991154324 10521.4626590664 121456.641771537 83644.5426074364 89976.7516313374 95017.5005137384 85940.8378844983 96171.4243424425 120247.405080266 89159.7467052969 89801.1012894789 93476.3373719893 99778.6395864596 97826.7143534112 8723.16332926777 11281.2435428171 8607.38806249024
POS_3871 4.367 307.17624 Feruloyl agmatine [M+H]+ C15H22N4O3 UBMDAKWARMURDL-UHFFFAOYSA-N COC1=CC(=CC=C1O)C=CC(=O)NCCCCNC(N)=N Benzenoids Phenols Methoxyphenols 0.869 348451.790107923 374994.098552825 376609.575240247 290771.326816624 282101.327158354 314469.346899415 595615.604028033 568418.069842881 601084.181411048 593866.187934484 597821.949417723 636346.117168852 124649.248653937 127619.036734561 125793.301908593 120363.05292902 128975.447505472 126268.487321709 122196.61703781 132543.986968908 130083.928167009 133465.387629978 131298.888076579 136983.577032988 298078.690311819 290767.905095449 295897.999911571
POS_3889 10.834 307.23325 (6E)-Heptadeca-6,16-diene-1,2,4-triol [M+Na]+ C17H32O3 XGZOTDFONIAWEC-VAWYXSNFSA-N OCC(O)CC(O)C\\C=C\\CCCCCCCCC=C Lipids and lipid-like molecules Fatty Acyls Fatty alcohols 0.72 20835.371475877 18829.3483533028 22517.0845082687 22393.0220602184 18575.1064284985 20342.0202456496 27594.7171676355 26745.8324446265 27488.0672978089 27275.79119934 25671.763621903 28330.1920788851 25183.3658794739 25761.9535064654 25441.8612659855 26140.3742066433 17440.6476176877 23711.8140106294 32964.2619493501 40797.5600395719 39508.6385228748 40060.7851275777 44713.8601027253 40352.6459588394 26714.4154436257 26714.4275766616 25809.1388342137
POS_3891 9.204 307.24753 Linolenic acid ethyl ester [M+H]+ C20H34O2 JYYFMIOPGOFNPK-XSHSMGBESA-N CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC 0.745 36857.2227154496 40517.4566609067 60432.7528370544 41478.5558310222 41022.6611923407 35568.4791720272 27353.3718276027 27897.0188572184 40044.5688544486 27030.7532138923 40159.8184904057 40787.8550220363 36441.1997855509 33966.5794709801 28899.1869406832 31326.3409685052 58404.9116280357 32836.9133699202 43532.2289994598 44423.8935436426 40682.3385172643 29860.2501835456 47147.7153559175 39623.2928269161 38610.8496871918 42408.5622295459 38613.2415382164
POS_3903 4.877 308.08755 L-Glutathione (reduced form) [M+H]+ C10H17N3O6S RWSXRVCMGQZWBV-WDSKDSINSA-N NC(CCC(O)=NC(CS)C(O)=NCC(O)=O)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.918 4459.8005885227 4812.47127953504 4411.36716063447 4611.91820430167 4868.81488459138 4908.68587168603 234950.152748044 241422.000750155 243575.749375954 246916.47428514 261182.412803624 267614.510931628 8688.98735044147 9213.06348781471 8741.36640174385 7811.45334047506 9348.65101424993 7932.11969576856 4309.11403415725 4765.1851526301 4430.61370812569 5187.80893766984 5323.54023033707 4803.2395437914 53900.6233784151 53410.9232362064 53900.0253512658
POS_3920 2.73 309.0929 Salicin [M+H]+ C13H18O7 NGFMICBWJRZIBI-UJPOAAIJSA-N OCC1OC(OC2=C(CO)C=CC=C2)C(O)C(O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates C01451 0.706 13029.0339522602 13243.9336182603 13326.6392498928 13500.2230902824 12508.8293558812 12662.2082842965 726.150352803688 1078.25023364698 1243.90351706506 992.374816115203 1353.83594937336 694.777895198919 4587.57869678499 5331.70300779729 4417.81445423401 4411.62854725652 2722.89200897056 5209.76104392051 3858.45511632131 3642.90172185169 4965.64185886573 4374.12025675678 3787.74045521529 4556.48575636261 4470.72415423068 4474.95510944433 4566.27081538822
POS_3932 9.072 309.2041 Albocycline [M+H]+ C18H28O4 BYWWNDLILWPPJP-REXWONOSSA-N COC1C=CC(C)(O)C=CC(=O)OC(C)C(C)CCC=C1C Phenylpropanoids and polyketides Macrolides and analogues 0.775 26987.6683783591 29261.074265987 27193.2117723611 28733.7970021852 28767.5437337562 31644.6855348203 113543.471389685 114252.196005382 114360.724131889 115150.19071054 110201.041108046 123633.753391951 15662.8271983405 16872.5103035559 16955.3958431089 16448.4565207318 17854.3210671152 18574.8867966477 13085.9479088134 14797.0684158197 11353.5713074044 10405.8395367203 11067.7113780899 14073.2801962604 41490.7756761526 40293.1457003328 41560.4150117567
POS_397 0.782 131.11635 N-Acetylputrescine [M+H]+ C6H14N2O KLZGKIDSEJWEDW-UHFFFAOYSA-N CC(=O)NCCCCN Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids C02714 0.713 86093.1334928866 103316.674933784 94615.5741810278 119256.358854845 87553.3369648928 111239.112667537 14060.5768986594 17753.2358879507 15469.0001888973 14112.5189089218 19062.1789514924 14419.4863637622 17006.1574967102 13844.216715024 28874.5172731623 15728.155080888 11330.0224737089 11349.9283947902 16568.9060101934 12740.9456589002 14785.8210604708 17077.1850488014 9284.08905342189 10665.7032269291 26932.1282122846 26921.8914193066 29666.5881787199
POS_3985 0.806 311.13474 gamma-Glutamyltyrosine [M+H]+ C14H18N2O6 VVLXCWVSSLFQDS-QWRGUYRKSA-N NC(CCC(O)=NC(CC1=CC=C(O)C=C1)C(O)=O)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.706 4517.64679332656 2199.25075170497 4874.27895028147 2352.66054003543 3814.41884550742 4652.28197881129 4091.45150205313 3899.05219114775 2748.83142054735 2717.05846235087 2586.39902243946 2796.17392617324 8706.81315869544 9712.75967332904 9438.10909145142 9747.16452463504 54390.776513716 7989.68294736732 2458.69795332982 3446.06490051086 2947.05980896339 3233.4639168805 8010.68477589647 2852.22276783347 4483.78756928301 5012.10575069853 4489.76873251409
POS_3999 12.241 311.23611 3-(10-Phenyldecyl)Phenol [M+H]+ C22H30O RZNASAROZKRKEJ-UHFFFAOYSA-N OC1=CC=CC(=C1)CCCCCCCCCCC=2C=CC=CC2 0.853 10348.9448859986 8417.51497299932 9092.51970240267 9063.26762752712 9523.47357661921 8922.62138935123 245736.219267955 239075.365702984 240771.394520965 250905.647638966 251907.408293195 252741.96497508 53165.5307607555 46975.3146319837 52581.201329282 48829.5677822063 54380.2051479933 64324.1415882402 34229.9530452335 31772.509104629 40723.0883690303 36485.8620116305 37130.7584688894 37531.3741615033 87907.0480313679 87905.2853644362 90705.1806701852
POS_4006 13.243 311.25702 Avocadene 2-acetate [M-H2O+H]+ C19H36O4 LUIGTZGBXWZJAX-UHFFFAOYSA-N CC(=O)OC(CO)CC(O)CCCCCCCCCCCC=C Lipids and lipid-like molecules Fatty Acyls Fatty alcohols 0.797 113653.283654446 77902.7093868776 80660.6500750238 121199.521144096 79811.5972102447 90379.8754678108 358008.394276814 257830.734792828 262205.609307124 263413.027603397 268171.981642226 278340.366901887 112595.706109364 161458.155277341 163080.783426679 158200.732833801 102262.173877391 154503.857305745 124333.18416053 187642.326898157 134315.715942517 147220.002866806 144375.660709846 172516.764057972 61658.9999207515 58490.9179425255 64513.801077902
POS_401 1.195 132.1004 Leucine [M+H]+ C6H13NO2 ROHFNLRQFUQHCH-YFKPBYRVSA-N CC(C)CC(N)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues C00123 0.936 86305.8207038 53851.9463738092 79721.3099387842 94811.6352451308 94557.4458443133 101204.294030416 106270.252057466 94904.8558060626 100003.794197186 99714.479605242 101520.445809525 108903.745801796 453351.904055667 444790.997784766 437220.836225073 467047.167422047 384722.494874399 459881.928331358 269091.501833632 278015.482853957 287719.499097183 296766.629285273 254354.344544265 312330.619830978 220877.363013045 211989.050236998 215535.999881777
POS_4045 5.064 313.06876 Aflatoxin B1 [M+H]+ C17H12O6 OQIQSTLJSLGHID-WNWIJWBNSA-N COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1 Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins 0.815 920.665778183198 613.784686911645 728.76521861753 387.305678916956 459.880328978466 373.938487070862 66236.4777637746 64295.5832293491 66998.6498616122 69205.2859518712 75108.2471325377 77630.6148736795 5045.52833452101 4545.33449586371 4916.55932303422 4970.6950175433 5053.73775024953 5004.77399420025 2036.3357281962 2191.57895210728 2083.39312271239 2028.33097309262 2395.32957288779 1953.80673244798 24464.0666142446 24464.6707786034 24312.7420459844
POS_4047 3.668 313.07812 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid [M+H]+ C14H11F3N2O3 JSXNJGKWSWRIGA-UHFFFAOYSA-N CC1=C(NC2=NC=C(O)C=C2C(O)=O)C=CC=C1C(F)(F)F Benzenoids Benzene and substituted derivatives Trifluoromethylbenzenes 0.789 1234.90599057793 2756.07052570735 2599.54354698889 2961.5348540834 2281.52213030716 3044.77548132356 102869.031519487 98729.3070286261 97807.3724889145 99420.6106017924 99984.5064496742 101570.114031371 14971.5813052713 15549.843478647 14496.3656035359 16185.7716939761 16064.0089847368 13301.1640801477 153062.701093254 144435.917831615 150342.260585586 154440.194747596 149452.133076274 154475.067924761 60613.6248236468 60612.8709966252 61631.0386261369
POS_4049 4.616 313.11826 Norclozapine [M+H]+ C17H17ClN4 HESZUPIXRNZIOI-UHFFFAOYSA-N ClC1=CC2=C(C=C1)N=C3C=CC=CC3=C(N2)N4CCNCC4 Organoheterocyclic compounds Benzodiazepines Dibenzodiazepines 0.75 10570.0928159765 8658.63962342371 9550.08029342583 8263.52030195157 10704.7978256651 8683.85706240301 15352.0879015839 15922.4287096538 16692.327218627 16777.1685592029 16500.9126413545 16144.5238128038 9283.74873425748 8953.1276535026 9686.55662619633 10563.1094046177 9677.96600167256 9391.12485750513 5796.22710894995 5538.68214845655 5069.73002798555 7400.36003047611 5529.21869759636 5849.2921459159 10123.1615140979 10092.6283133003 10446.1967608577
POS_405 4.311 133.06462 Cinnamaldehyde [M+H]+ C9H8O KJPRLNWUNMBNBZ-QPJJXVBHSA-N O=CC=CC1=CC=CC=C1 Phenylpropanoids and polyketides Cinnamaldehydes C00903 0.812 51275.2594909828 51937.1174974464 51726.4054987365 54807.1938368653 55295.3240155833 52317.2207885802 59574.6415739773 58508.4394006849 63262.4168762145 64820.4178040312 68240.0071268413 69991.576300375 13752.7934482839 8898.35449762252 12007.1307091923 12431.2249209154 8836.00592302765 10680.8585972738 10011.6836784727 8491.75384676258 4452.08985920929 8548.31296693214 8908.43234580531 8857.28131101921 31426.5910385583 32925.2477790076 31728.8379441793
POS_4059 8.947 313.23459 Dihydroxyoctadecadienoic acid [M+H]+ C18H32O4 YJNRBSIIJBOEIF-FZIQOSRTSA-N CCCCCCCCCCCCCC=CC(O)=C(O)C(O)=O Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives 0.718 16828.6504977998 15906.3049196504 16599.7091459628 16239.3896400466 17198.9960772187 16239.4096885271 14362.2137394828 13650.5993320885 14995.1909304589 15755.6270092142 14006.6821209166 16970.8441027735 17153.2482574768 13344.148197737 17999.8727620194 18193.9684001753 17562.3129373191 17041.9469706979 9361.35855270784 8321.72712829232 9126.3050674824 9374.02501908695 9192.92376220174 9345.70689426642 13248.8655129154 13249.1532692033 13103.6641876566
POS_4067 11.66 313.272 2,4-Dihydroxyheptadecyl acetate [M-H2O+H]+ C19H38O4 ZBVKFVTUHVIICH-UHFFFAOYSA-N CCCCCCCCCCCCCC(O)CC(O)COC(C)=O Lipids and lipid-like molecules Fatty Acyls Fatty alcohols 0.785 3972110.78095754 685036.3421165 944963.329085686 362815.436639055 999140.512117509 121813.910472173 1437599.66364419 360782.945092839 438613.7870445 417614.857378349 329661.869141882 478708.945394464 1338814.25627047 247799.070868792 324274.605918755 178754.875859825 475826.064197741 578714.988435706 950307.192262189 2095441.52553875 1723519.14363836 2126952.69989286 266425.072623336 2095446.68446235 39534.9561848705 199697.97602783 200137.822535707
POS_4119 10.492 315.19122 Pergolide [M+H]+ C19H26N2S YEHCICAEULNIGD-MZMPZRCHSA-N CCCN1CC(CSC)CC2C1CC3=C[NH]C4=CC=CC2=C34 Organoheterocyclic compounds Quinolines and derivatives Indoloquinolines C07425 0.725 34326.8103382158 33960.998288135 38291.2773060427 40174.1808704497 35112.062004868 36396.1421812819 65513.4653036474 63061.8690527782 59215.7199380278 61170.4606767562 56819.2976585288 60468.199571029 74258.3252812312 75300.9001401741 77343.6110631894 81204.3909784524 73268.4926107418 74568.8344647637 32443.0109339432 33000.2539814957 32844.5006931436 33805.4733474188 33394.4959360545 34530.8147546694 54857.9628160716 54818.0211141552 54708.1957347555
POS_4121 9.15 315.1926 Kahweol [M+H]+ C20H26O3 JEKMKNDURXDJAD-HWUKTEKMSA-N C[C@@]12C=CC3=C(C=CO3)[C@H]1CC[C@@]45C[C@@H](CC[C@@H]24)[C@@](O)(CO)C5 Organoheterocyclic compounds Naphthofurans 0.865 1188243.58506585 1207142.24535417 1232670.23172633 1257050.64554407 1250568.41943962 1242617.16724719 2707183.80892462 2795835.87575306 2612352.33508829 2829380.59963372 2738064.29754331 3088295.67286287 2080158.66196772 2062919.96981299 2096121.04871925 2036751.49156275 2199710.1974965 2175348.52350087 1345504.43505816 1368118.19010296 1369356.6430538 1417562.3858934 1375303.58315363 1415370.0861039 1901694.80685189 1850094.89925297 1901655.27835459
POS_4127 12.269 315.22943 Progesterone [M+H]+ C21H30O2 RJKFOVLPORLFTN-LEKSSAKUSA-N CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids C00410 0.738 416151.683956021 447831.738805982 431475.961933048 458529.845350947 466787.139684425 471150.299932725 281216.860880268 271050.573520807 272601.489124183 268438.579626106 290726.82187487 282532.522896028 144474.136867622 141264.015584682 122687.861410722 131685.06674555 133579.747104973 124919.184142634 321557.802578954 343703.630455275 345184.436790005 333708.035559007 316521.366759176 344129.64743228 271480.000670469 271486.321716228 272800.288974281
POS_4136 7.761 316.18774 (E)-Piperolein A [M+H]+ C19H25NO3 MIWPBXQTBYPJEF-XBXARRHUSA-N O=C(CCCCC=CC1=CC=C2OCOC2=C1)N3CCCCC3 Organoheterocyclic compounds Benzodioxoles 0.769 244121.85774075 247389.37133729 321928.186667331 247903.207614804 249372.724059935 242579.774314828 92390.3549872717 84084.009925669 84020.9509974717 75436.1685577221 71666.988257853 72497.7441535849 128678.760187967 125221.062489726 122884.893623047 124784.899954517 166053.754469017 114914.364890849 235452.442647262 227708.8124756 225668.300250679 236361.354879562 292787.420661098 225245.687094477 182547.655097997 182549.376051613 185755.051610769
POS_4155 2.325 317.11819 (1E,4E)-1,5-Bis(4-methoxyphenyl)penta-1,4-dien-3-one [M+Na]+ C19H18O3 IOZVKDXPBWBUKY-LQIBPGRFSA-N COC1=CC=C(C=CC(=O)C=CC2=CC=C(OC)C=C2)C=C1 Benzenoids Phenol ethers Anisoles 0.735 932.922180180748 753.333823234267 506.958982706593 1226.99021354966 1363.0632706178 809.380645251284 1469.43460248109 4731.99024540268 4964.1613826522 2555.79466460191 2721.2417707947 2941.66117607926 3295.84243783376 4444.16419577674 97513.5885767907 4678.65716962648 109164.785011429 5681.20087918164 918.469440642514 1344.3420875349 1019.49578119247 1489.43418286822 1656.31835030786 1758.79197818175 2697.36260757282 2645.49682565527 2697.3486717278
POS_4168 8.501 317.20959 12-Oxopimara-9(11),15-dien-18-oic acid [M+H]+ C20H28O3 VNOMXNULTAUIDL-UHFFFAOYSA-N CC1(CC2CCC3C(C)(CCCC3(C)C2=CC1=O)C(O)=O)C=C Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.84 11604.0036426631 10579.4629284499 11409.5959665164 14762.0954073819 13190.0256910813 8943.25184789605 73591.1981162356 71447.4653035138 74040.0411502164 73217.4588807417 77241.5064541777 84534.098915781 6518.66639657179 6171.87006772725 6824.61560057544 6174.9221885904 6081.41405797716 5810.12302582708 3986.18541785832 3716.95572121188 3855.20002343752 3724.66352903753 5770.4510867266 5512.12053723672 21857.2692595539 25082.8397210134 25077.2309540389
POS_4188 9.997 318.23923 Drofenine [M+H]+ C20H31NO2 AGJBLWCLQCKRJP-UHFFFAOYSA-N CCN(CC)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2 Benzenoids Benzene and substituted derivatives 0.772 141566.324119133 142910.320409857 121298.476835993 133642.031067159 128164.470832596 143358.192067972 173533.955616231 184799.601755271 188340.746726427 181392.225905383 194685.185631436 71205.2917147586 186130.151296328 193632.723393972 193593.218464027 193762.172822095 192290.453312523 195713.786973522 176403.732602314 182440.407711658 186349.064084541 189877.809215099 188826.88145121 191754.130634812 201143.198723369 193737.462021766 193725.639092185
POS_4195 8.928 318.30011 2-Aminooctadecane-1,3,4-triol [M+H]+ C18H39NO3 AERBNCYCJBRYDG-UHFFFAOYSA-N CCCCCCCCCCCCCCC(O)C(O)C(N)CO Organic nitrogen compounds Organonitrogen compounds Amines 0.802 470169.87465885 487205.175354134 466389.190506765 482756.569655281 489804.528748584 504065.103552205 362767.743984934 359067.521463689 365536.820643725 359844.046279797 378322.127216568 393478.403090817 585339.893088262 575007.608819901 602249.888676624 585018.44765128 613681.940109743 610155.620815035 588991.89925594 592626.983766539 614898.610392385 606643.137997342 587466.043990171 639581.747344991 479070.789383115 479679.863161989 479679.861261123
POS_4196 10.689 318.30017 Phytosphingosine [M+H]+ C18H39NO3 AERBNCYCJBRYDG-KSZLIROESA-N CCCCCCCCCCCCCCC(O)C(O)C(N)CO Organic nitrogen compounds Organonitrogen compounds Amines C12144 0.947 148310.762787493 150375.090200074 150736.601661869 151048.889553873 152785.67426926 142949.912139611 38567.9149403879 36964.3915806462 35487.4929645125 33407.5658615575 35721.5631202467 36354.6977886903 242444.246636869 254827.140816953 256804.763098408 253625.028464491 259425.185099502 255879.430791443 554486.544513819 556098.533460626 553641.50289652 580246.238702779 582055.180424412 595760.909954255 270782.287719602 270782.770881552 269973.359697265
POS_4251 10.486 321.24176 6-Oxocativic acid [M+H]+ C20H32O3 JJGYRVZPUJUFTR-DRWSLCSESA-N CC(CCC1C(=CC(=O)C2C(C)(C)CCCC12C)C)CC(O)=O Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.744 37560.7509157269 40353.090858317 38864.8622288144 38501.6097798835 41815.4511237359 39262.2647070289 45980.593644424 47927.9905297844 51218.602808143 51748.1838969832 48942.0165747805 52159.8750577128 476437.927645645 470171.653143502 479822.256997498 474494.862472683 482199.251279402 488088.688953939 38037.487693201 33375.7039143945 38781.989261465 36514.4762201069 26945.310948929 39506.1299678763 136164.000001358 136213.849780917 136106.269563078
POS_431 0.587 134.04369 2-Aminobutanedioate;hydron [M+H]+ C4H7NO4 CKLJMWTZIZZHCS-UHFFFAOYSA-N NC(CC(O)=O)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.986 19581.0202175624 20789.537840099 20255.3473809464 22352.8293144199 20420.5957752766 20053.650242645 79596.8023692764 73266.7175526034 75560.4511774907 78308.7853396195 78207.3022607754 77707.6845781886 48226.2047503081 47410.7514772103 50934.0722786428 49727.2281125073 45176.4450189145 46487.8504852465 25012.7256772912 22585.9871286517 26823.3625378858 25901.3773347824 26388.9170877581 27075.8674429865 45112.2515821492 45565.2972085216 45563.1819740436
POS_4326 4.682 325.13943 6,7-dimethyl-4-(2,3,4,5-tetrahydroxypentyl)-1H-quinoxaline-2,3-dione [M+H]+ C15H20N2O6 SLOQSNHEHSCLGS-UHFFFAOYSA-N CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)CO)C(=O)C(=O)N2 Organoheterocyclic compounds Diazanaphthalenes Benzodiazines 0.741 115729.71541538 117716.649170014 113003.214063513 118625.711958302 126511.626696837 124683.945499171 475305.52107338 462911.917606566 450340.260727869 462769.057485818 485223.125352548 498971.735415454 585285.328117312 576499.558742952 599839.193014133 584721.851342627 591841.515912405 628387.946694274 409531.045726676 418485.782926081 424089.169452799 429531.821476064 439273.335929355 454423.582600953 339889.341651844 337629.456198941 339889.906731675
POS_4329 5.681 325.16019 (2E)-4-{Methyl[3-phenyl-3-(pyridin-2-yl)propyl]amino}-4-oxobut-2-enoic acid [M+H]+ C19H20N2O3 NQGDWANJMZMGLN-ZHACJKMWSA-N CN(CCC(C1=CC=CC=C1)C2=NC=CC=C2)C(=O)\\C=C\\C(O)=O Organoheterocyclic compounds Pyridines and derivatives Pheniramines 0.726 70985.3837234365 78055.8795961454 74007.9249761256 80076.078377536 86616.7213662837 82595.9434844281 36834.4114546759 10580.8054307055 38061.6394623848 35506.1624203169 37751.6560873289 10189.0544039587 1838.8987317285 978.448163786199 2883.32936206323 1563.59486330479 3963.89195767601 3299.59035953333 5203.60717878816 5017.63127126685 4979.93607407996 4132.72614983828 4369.32436566268 5938.85149721871 16396.2434755467 15848.7930218237 16093.9999928845
POS_433 1.371 134.05882 Indoxyl sulfate [M+H]+ C8H7NO4S BXFFHSIDQOFMLE-UHFFFAOYSA-N O[S](=O)(=O)OC1=C[NH]C2=C1C=CC=C2 Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates 0.741 38817.5195924357 45059.68610535 25019.0629354254 47955.8004610663 47757.5862982261 49158.7457241172 202512.436184322 209816.593879729 210361.601840189 221402.814752537 220875.998175253 232568.764959667 103920.475428478 92869.8980503879 82056.4439676599 92966.9230994979 102300.072971069 80741.2555707087 89850.3216459204 86902.9958091035 93163.2051839009 95287.2037725056 86885.5371734413 89815.4710387858 109476.000041081 110952.493897777 107642.173539233
POS_4332 11.723 325.17822 Citalopram [M+H]+ C20H21FN2O WSEQXVZVJXJVFP-UHFFFAOYSA-N CN(C)CCCC1(OCC2=CC(=CC=C12)C#N)C3=CC=C(F)C=C3 Benzenoids Benzene and substituted derivatives Phenylbutylamines C07572 0.737 8136.66606438004 6914.71989195996 8789.24701737466 8380.95570470172 3166.04382950179 8842.01850183045 5342.81838379105 10271.8456604311 9568.01701128699 8397.25655940773 6982.71464250182 10794.2716343825 7892.77447635988 8376.24148242625 6858.72832665788 10272.5093583632 7737.01085252087 3637.67332363789 7300.34605588285 9645.14532579209 7348.15216354804 8681.4881414461 13845.3079231832 8058.74356114512 6993.00000491335 7115.4746519869 6721.38686234035
POS_4333 7.671 325.19748 Quinidine HCl [M+H]+ C20H24N2O2.HCl.H2O SGVZDMWHXVXUBY-HFUYCMBESA-N COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3CC4CCN3C[C@@H]4C=C)O.O.Cl 0.81 4314.68205429478 3868.78485769927 3968.63142737189 4280.08086812162 4429.30237145868 4385.91749618467 38433.8811040985 35932.6284413536 39416.5115117993 38300.5812505532 35381.6096004807 36400.47403149 49538.6440244934 46522.5783654155 46953.3169106677 51729.9977611064 50652.62341279 53135.2917728135 9708.66618779105 10366.6194025766 10971.7966477073 11007.2239043794 11836.9535566118 10787.8130517727 26416.5729596624 26255.0463713476 26416.4895515954
POS_4335 11.936 325.20822 (1S,4S,9S,10R,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid [M+Na]+ C20H30O2 NIKHGUQULKYIGE-ADPGWCSISA-N C[C@@]12CCC[C@](C)([C@H]1CC[C@@]34C[C@@H](CC[C@@H]23)C(=C)C4)C(O)=O Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.742 91396.6613917235 88598.206466698 108561.311751652 102295.629438812 94784.0485959258 111180.647024804 124531.299685399 109549.795177249 119270.832193351 113544.263295584 100025.698883738 102339.828181457 175366.292442982 190900.696433514 185462.014337957 187419.359861281 156087.0400365 171721.447482807 220467.075160759 241511.499963938 227413.870602427 220020.335406014 202031.931484392 211150.418748082 205224.350909585 197923.165309283 205227.652874618
POS_4340 11.227 325.23355 Denatonium [M]+ [C21H29N2O]+ ZFQMTVNLDNXRNQ-UHFFFAOYSA-O CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC2=CC=CC=C2 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.807 282791.552816377 290892.052592866 279391.489035941 292189.948220437 300260.087010057 291029.284808847 244259.541901144 248376.024116173 264967.289294379 253912.629480771 251477.556496162 260574.399662135 257315.34722831 283703.651676386 268228.187220889 263976.550220645 252073.202380561 265500.016633116 395035.579812612 429974.981921827 427116.948305463 423343.132769909 441654.980680613 426232.677877283 306446.313075083 305463.513997396 305456.690897295
POS_4342 9.153 325.23514 (2S,3S)-4-Methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid [M+H]+ C19H32O4 WZYZDHVPSZCEEP-IRXDYDNUSA-N CCCCCCCCCCCCC[C@@H]1OC(=O)C(=C)[C@@H]1C(O)=O Organoheterocyclic compounds Lactones Gamma butyrolactones 0.761 34403.8755020598 36038.8477937323 37526.5090705598 37226.8470327556 37606.6263902836 37669.4938585457 35823.2428204293 37207.9112334686 31339.239610834 40666.4427717211 32928.7192889194 44152.066102993 20660.2905875962 20056.1887688838 19438.0216899104 19185.4463260357 21389.7310988924 19909.956323083 33051.4321726818 31510.3357321383 33274.1988272567 34198.0269617907 33486.1748129119 37003.7332689078 31153.6731327999 30414.9664481854 30409.0256216659
POS_4356 2.939 326.16693 Monocrotaline [M+H]+ C16H23NO6 QVCMHGGNRFRMAD-XFGHUUIASA-N C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 Organoheterocyclic compounds Pyrrolizines 0.724 3398.19421687421 3526.41650934278 2491.17316521968 2316.92847071453 3455.39313961411 3938.79300240345 17543.6593993813 13865.0846311373 15750.4491303784 13484.8528773947 15676.6407974247 15671.5682348856 87220.6733047252 82174.5260082373 85033.5878855356 86664.1094657214 85648.5932015595 92451.8580740796 4102.89485413352 5501.75193545506 4313.28550754265 2095.60997144325 6034.3927366082 1882.63607886748 38009.3790664034 36498.5089737343 38013.7157350927
POS_4361 11.835 326.30493 n-Oleoylethanolamine [M+H]+ C20H39NO2 BOWVQLFMWHZBEF-KTKRTIGZSA-N CCCCCCCC\\C=C/CCCCCCCC(=O)NCCO Organic nitrogen compounds Organonitrogen compounds Amines 0.741 19920.3395926178 19768.6041745539 19163.2621303829 19175.4239103963 18508.1808470633 22252.394148511 2946.91613984323 2418.89154176651 2871.5070712571 3833.73328403796 3174.07967251101 4527.77912715545 36953.4296872142 37444.9110927897 33698.6940138065 35646.8383183243 37401.0007735455 33840.4688582572 19012.4794013789 18933.6093260109 15421.959437212 19530.5686464541 19234.124416087 15896.6020507777 16602.2083769328 17481.1389081627 16610.0800716345
POS_4365 7.925 327.00735 Tris(1-chloro-2-propyl)phosphate [M+H]+ C9H18Cl3O4P KVMPUXDNESXNOH-UHFFFAOYSA-N CC(CCl)O[P](=O)(OC(C)CCl)OC(C)CCl Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters 0.891 45648.4352661289 52312.9001073219 66282.1328466497 49759.5298345052 49815.3917577824 47763.6120334883 44682.1072433893 36025.213318111 38587.1962189249 38217.6507619208 41496.6671895319 40797.8298393396 45246.4366415776 48431.0755195825 47156.6083321383 49851.61301667 69401.0389663361 53969.3192229884 59573.7418173834 55596.5334795977 57672.3359184711 57795.4860958964 66393.4291472903 53927.8294338324 52293.7521381284 51548.5475429558 51543.3038259023
POS_4367 9.081 327.07855 Triphenyl phosphate [M+H]+ C18H15O4P XZZNDPSIHUTMOC-UHFFFAOYSA-N O=[P](OC1=CC=CC=C1)(OC2=CC=CC=C2)OC3=CC=CC=C3 Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters C06017 0.936 68324.4517981844 69401.9882681142 78430.4274040248 71325.1557669856 66492.5944713172 69709.0692263062 55335.3571988832 57351.8740659256 47136.7182463727 52830.3055445299 46238.3888234262 48446.2052004895 63465.6262031249 58563.2250798151 62726.6478096744 58986.3137338678 77767.903210322 62391.3752962877 63692.232313773 66476.7017078859 63428.0689376901 61232.1025021834 78745.8654586733 62032.9552528083 64998.3045496629 63735.1425871817 65002.3876421963
POS_4372 4.714 327.13956 Clozapine [M+H]+ C18H19ClN4 QZUDBNBUXVUHMW-UHFFFAOYSA-N CN1CCN(CC1)C2=NC3=CC(=CC=C3NC4=CC=CC=C24)Cl Organic oxygen compounds Organooxygen compounds Ethers C06924 0.768 6895.42077855133 8215.11994373844 7790.73670121971 8959.53093110859 8090.28412410675 8467.05398125085 24810.5370182835 26253.4350290414 25565.3799383771 26626.5906735646 28697.387752759 25121.7586716761 68116.1773237232 68918.8912007642 50392.7634184228 69962.9025997368 70377.7063202497 70321.3005004788 73034.825362293 70346.324816385 72094.8671982582 71052.6986533047 69096.1545549326 66912.1850839483 29195.217408764 28387.2019359325 29197.9932918088
POS_4377 5.686 327.15753 2-Methoxy-4-[1-hydroxy-2-[2-methoxy-4-(1-propenyl)phenoxy]propyl]phenol [M-H2O+H]+ C20H24O5 WCFYXOLUODJLKB-AATRIKPKSA-N COC1=C(O)C=CC(=C1)C(O)C(C)OC2=C(OC)C=C(\\C=C\\C)C=C2 Lignans, neolignans and related compounds 0.725 104720.826867281 105449.022346998 103818.026433821 109486.877711338 115571.555576457 117343.875659555 251293.183057465 258153.039373018 251287.300350718 251029.716709819 260017.428703036 270490.321156217 143489.305664089 140762.354951263 142973.293276272 151552.663822148 144789.023066967 148463.695765 53670.2402438252 52370.1387251722 53130.6520458799 48702.291373063 52953.3075670918 54980.3370194198 127656.999967356 125684.837037265 128397.581748149
POS_4380 6.456 327.21072 Hydroquinidine [M+H]+ C20H26N2O2 LJOQGZACKSYWCH-NBGVHYBESA-N CC[C@H]1CN2CCC1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O 0.753 6494.33233881851 6218.11580068929 5695.08974095909 2813.12934343426 5217.2732549386 3583.56496094583 62441.1801213545 63646.4776235137 62741.7798466645 62210.3987648344 61086.5196741487 63708.3720751691 5591.58411007302 5369.28238032921 2516.82995451256 16822.2138848979 4538.16857324708 6189.61935526199 10556.620234995 10347.5153166315 5951.36558956324 9166.10132238023 7991.11695615004 10416.3685702915 23927.9131525143 22825.5716080149 23935.0578228012
POS_4381 6.71 327.21283 Aritmina [M+H]+ C20H26N2O2 CJDRUOGAGYHKKD-UHFFFAOYSA-N CCC1C(O)N2C3CC1C4C(O)C5(CC24)C3N(C)C6=CC=CC=C56 Alkaloids and derivatives Ajmaline-sarpagine alkaloids 0.772 3681.69304142102 2614.31187498702 2895.61918256399 2525.46375206885 1828.59602730159 1072.60473523445 41150.3175937402 41070.6409452556 40236.1890257875 39436.29525921 39163.7902739708 43046.5077312413 7547.72197548322 2829.37719450825 7521.39821218259 4433.90695480296 4145.36552785702 8316.80496496019 22151.9574799252 14555.9881404584 22928.4457985038 26752.5433952114 23652.5804696556 16376.6208291016 16815.9999903467 16439.7995882322 17190.4207514118
POS_4383 10.211 327.22885 Ent-17-Hydroxy-16beta-kauran-19-al [M+Na]+ C20H32O2 ACXLVKYMISNUFD-UHFFFAOYSA-N CC1(CCCC2(C)C1CCC34CC(CO)C(CCC23)C4)C=O Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.781 3837.06823946926 6493.42564146136 3988.15711774314 3484.74797649693 6561.43632866064 6086.97319610573 137760.870474795 132137.885868456 128534.396282178 133890.238778462 138561.712934807 141834.406585617 12751.8588794332 25700.9629299554 24648.5423566491 25700.2916800225 57777.6057311977 59681.8398857884 5674.30203801766 4163.57394026689 13310.222885769 5729.42919393498 14020.042884394 14786.5939640501 46200.9999898388 45944.4968706414 46708.7223736372
POS_4408 8.562 328.24533 (E)-4-[(1R,2S,3S,4R,8As)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one [M+NH4]+ C18H30O4 GUVJPXABQYFWPD-GSZDNMEJSA-N CC(=O)C=CC1C(C)(O)C(O)C(O)C2C(C)(C)CCCC12C Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.815 9645.23511427987 37149.0363632818 9639.60723956223 9452.22838682688 12974.0656560145 9233.73688295994 192040.789970973 198996.564189297 193528.197210394 170150.780429047 201708.451408616 188574.372314919 21209.9361359971 20887.6638191528 25047.19141697 20016.9605895762 20452.8828042932 21331.9832413961 8860.85731266145 10011.0721066722 11105.3151335989 10808.9348816976 10635.428908954 9381.35666480957 60359.2796800057 59315.1511294885 60358.9798501785
POS_4426 4.712 329.06396 Aflatoxin G1 [M+H]+ C17H12O7 XWIYFDMXXLINPU-WNWIJWBNSA-N COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1 Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins 0.837 343.647465749589 384.943384400438 600.112280488285 511.658699421273 911.62038477724 491.354856236049 228779.069372999 229425.12813492 219231.222948695 213591.537493315 238720.050854777 213102.441635212 3706.15874446607 7643.76117521295 4273.79913312672 3469.12157026092 3665.4340601562 3285.85379477336 3558.94805706819 1720.22325394914 1305.96930885689 2022.22052773502 3331.36851145137 1629.49337461201 86053.5719191481 86054.5383669043 86676.4608205082
POS_4432 6.774 329.15765 Tiapride [M+H]+ C15H24N2O4S JTVPZMFULRWINT-UHFFFAOYSA-N CCN(CC)CCNC(=O)C1=C(OC)C=CC(=C1)[S](C)(=O)=O Benzenoids Benzene and substituted derivatives Benzenesulfonyl compounds 0.764 67583.9914337392 65589.7107350467 66031.1126731208 69512.3669901818 68468.1128979415 67402.984674015 3792.53192265918 3032.1944163014 3475.35814886243 1456.75424213889 3450.34285203405 3632.03463151394 3056.44775562642 3400.24172651975 3032.53756363774 4760.57514603149 4359.125642547 3092.77152458772 4339.39174659693 2462.31743003135 2303.88038703362 2304.92667635196 1525.23300615591 2542.28650232946 9452.76742098025 10794.9380908333 9461.1349819558
POS_4475 10.967 330.33588 Cyclic AMP [M+H]+ C10H12N5O6P IVOMOUWHDPKRLL-KQYNXXCUSA-N NC1=NC=NC2=C1N=C[N]2C3OC4CO[P](O)(=O)OC4C3O Nucleosides, nucleotides, and analogues Purine nucleotides Cyclic purine nucleotides C00575 0.884 2360481.80071225 2443778.60801796 2457969.56631893 2491117.50418756 2485820.05009077 2542208.06991346 401321.48048136 402168.66329997 402705.043072103 411670.209312897 420943.903417057 421536.770264781 1392342.28826097 1400845.27585266 1396856.90538858 1423566.66796317 1440601.50895334 1434901.50943383 2716633.11409194 2846736.62433457 2842356.49344441 2945210.98098791 2824982.91645337 2958838.77222157 2102479.81911624 2082944.03240212 2100339.65579051
POS_4488 5.208 331.15253 4,8-bis(acetyloxy)-4a,5,6,7,8,8a-hexahydro-3,4a,5-trimethyl-, (4S,4aR,5S,8S,8aS)-naphtho[2,3-b]furan-9(4H)-one [M-H2O+H]+ C19H24O6 FBUJYYRONHLNQF-JTGGRASYSA-N C[C@H]1CC[C@H](OC(C)=O)[C@H]2C(=O)C3=C([C@@H](OC(C)=O)[C@]12C)C(=CO3)C Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.812 106979.339699788 117575.49303974 114810.533164693 116020.018102142 117547.561631529 125837.102721631 410418.673613636 360433.01952491 399814.433504514 392940.888602027 411358.534753662 446570.745976777 153138.197476572 155505.451266561 152938.814520761 143857.586884768 137091.36670739 152516.360223306 65381.5143756887 70693.8662319908 71334.1850099514 72976.1336461843 72017.1440020511 78065.2044265317 220208.317980127 217063.51261474 220205.410087374
POS_4489 5.789 331.15256 Tetrahydrosappanone A Trimethyl Ether [M+H]+ C19H22O5 KXFFLWDYUNIJNU-BFUOFWGJSA-N OC1C2=CC=C(OC)C=C2OCC1CC3=CC=C(OC)C(OC)=C3 0.813 123871.74944563 129248.52619131 130391.247934385 137910.25079478 140066.319668983 138160.369997447 129849.31699002 127738.866201179 125827.502553995 133151.579282162 133267.421780102 133483.060261287 69362.0888029402 65133.2654592026 65146.1053749942 58650.2152190976 63306.9196520592 60736.2588021727 21801.0622507916 21277.6431513694 21720.8988058941 20487.5810862859 24092.3611975677 21897.706483564 81137.9999799592 79994.3223934075 81649.2181779778
POS_4513 11.828 331.2825 Glyceryl palmitate [M+H]+ C19H38O4 QHZLMUACJMDIAE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC(O)CO Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 0.834 64878.053975982 24546.8414687443 63328.1760295073 62978.6181290701 58449.2343057888 25113.7439236535 34429.9527963784 32224.5198913355 30315.8078579537 37981.8006803707 33031.1719452801 31993.662589034 75077.3477538387 70245.4551273186 73770.7396979768 81523.841922822 96276.7937448846 94508.2075010902 135992.835595179 135077.953175211 129298.731397082 131234.587742861 144984.999735151 173816.203002873 66334.5450956049 62701.5598216741 62715.9063898912
POS_4519 1.607 332.13199 Pyridoxine + O-Hex [M+H]+ C14H21NO8 MDLTWTOQCHCLSZ-UHFFFAOYSA-N CC1=NC=C(COC2OC(CO)C(O)C(O)C2O)C(=C1O)CO Organoheterocyclic compounds Pyridines and derivatives Pyridoxines 0.754 16335.591305625 14960.8403800945 12250.4866513883 16468.5808127479 13638.7916629777 17846.9994283609 20068.5225489137 18026.4130758934 16321.289133821 17182.4387075244 17871.7244670655 19224.4747449731 22184.3937283261 21754.661180519 26167.8496093909 22252.7339798638 20726.3619697131 24911.6205821236 33575.7021435455 34562.810472167 38743.3527360171 39680.8209551274 33683.4249867278 38506.4915048664 25677.1081453978 24632.9112611508 25681.779918748
POS_4541 5.366 333.05801 2'-Deoxyinosine 5'-monophosphate [M+H]+ C10H13N4O7P PHNGFPPXDJJADG-RRKCRQDMSA-N OC1CC(OC1CO[P](O)(O)=O)[N]2C=NC3=C2NC=NC3=O Nucleosides, nucleotides, and analogues Purine nucleotides Purine deoxyribonucleotides 0.709 4986.39430836209 5105.6612944854 5007.77990575973 4937.93128101857 4417.1838896161 5291.12428223079 45161.091187464 44120.9785870511 45335.2733363313 47123.8470697919 47332.2592873426 48526.5993032313 4267.29540152479 3484.47462732116 7852.68472031867 7803.66569893051 4386.08196231511 4370.8484127734 9162.59134376689 9083.76073125217 7862.47555251453 8718.32395065667 9174.97211007992 9669.4542000633 17034.6214688501 16500.2161747184 17033.2756951701
POS_4567 13.516 333.23871 (3R,4R,5R)-3-[(11E)-11,15-Hexadecadien-9-yn-1-yl]-4-hydroxy-5-methyldihydro-2(3H)-furanone [M+H]+ C21H32O3 XVTXMBZTDMASHY-JCHUFIKGSA-N C[C@H]1OC(=O)[C@H](CCCCCCCCC#C\\C=C\\CCC=C)[C@H]1O Organoheterocyclic compounds Lactones Gamma butyrolactones 0.781 116312.558375224 92412.0465123871 77903.7649151731 93900.1578886409 92933.3181000436 100992.538711834 1357514.35473215 1332033.67085229 1382247.73638237 1296154.74873306 1484275.06019409 1379480.17148717 599224.766142528 562399.195282088 534446.44793605 538684.149612867 506098.189609243 518241.508563591 173953.821029497 200098.004244088 200318.622746066 231252.157785291 195412.783251208 212940.158923431 586639.42970777 586997.478374817 566923.680381841
POS_4612 4.646 335.12259 Nor-Dentatin [M+Na]+ C19H20O4 WYMMNGQSPNWCIK-UHFFFAOYSA-N CC1(C)OC2=C(C3=C(C=CC(=O)O3)C(=C2C=C1)O)C(C)(C)C=C Phenylpropanoids and polyketides Coumarins and derivatives Pyranocoumarins 0.704 11818.5237392717 12025.0539168997 11159.1170192942 11556.3092078085 10071.6501329524 11482.7441935812 16264.161022745 13012.8520429908 13423.0758609445 11999.7200748973 13070.1282789026 14190.6037545709 9843.62146224292 10429.9890196248 10423.048109641 11273.4668811101 9167.42810587309 11126.7481251082 12108.6387506544 12063.1183222818 11919.0956482574 13039.4530814857 12107.5333555275 12914.4507738062 11115.222803919 11741.7095632198 11087.4220155685
POS_4616 8.116 335.1828 Strychnine sulfate [M+H]+ C21H22N2O2.1/2H2SO4 GOOCRIHPADOQAS-ZNUXJMJHSA-N C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.OS(=O)(=O)O 0.807 2307.75118942079 2600.32906231686 3397.06334424848 2796.90964305543 3335.67260921563 2083.48932339801 227221.547780184 226963.87388598 224687.892417443 227591.101469178 234490.562870398 242875.980284592 17480.6482720663 17786.0817903392 17752.3500560506 17079.6510372635 18533.953326333 17506.1187232765 20779.6875364681 20150.7801223022 20609.1949380209 22533.9127249086 23619.847948445 22272.696734449 72352.6130422465 72353.1232607668 72665.4559123101
POS_4675 12.643 336.32382 Docosa-4,15-dien-1-yn-3-ol [M+NH4]+ C22H38O HEXQBSKJVUFXNG-RGGHYAJCNA-N C#CC(O)C=CCCCCCCCCCC=CCCCCCC 0.749 547965.927873435 650001.532792128 665180.971250485 720634.95824072 673179.326189112 792260.553122312 478724.612126193 580020.974071232 601521.10546315 552482.819633982 584982.342067573 589093.958109825 640564.001479273 533520.289302264 428281.132095915 420497.088616342 412254.86144564 436272.764263615 790438.31179064 839389.943114843 816891.312474258 869626.238004982 916235.090032552 834174.798280868 1323932.40326393 1270933.52197252 1323769.44080395
POS_4689 0.671 337.10944 Glabrone [M+H]+ C20H16O5 COLMVFWKLOZOOP-UHFFFAOYSA-N CC1(C)OC2=C(C=C1)C(=C(C=C2)C3=COC4=CC(=CC=C4C3=O)O)O Phenylpropanoids and polyketides Isoflavonoids Pyranoisoflavonoids 0.847 60852.8096179425 69856.4101223994 61769.4677618219 65061.0034613003 65378.0806987803 70234.5501477599 132036.453872616 132209.055202194 135157.521991291 133700.842491233 134653.851810138 142959.380205042 70684.2116595831 69278.7473624229 67357.8120313354 69359.9755191521 61891.2937240599 71783.0934925511 235510.863702135 250356.956466793 257705.259383062 231247.642836488 217843.236620606 251792.665535193 106223.136307149 112506.621997829 106271.427669817
POS_4699 6.941 337.19751 Tabersonine [M+H]+ C21H24N2O2 FNGGIPWAZSFKCN-AHTKWCMKSA-N CC[C@]12CC(=C3C4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC 0.752 3561.49449755285 3750.57220455228 5767.88516975784 3384.30640315148 3436.71988870797 6343.355240241 299382.485099683 295635.73023843 290883.457068846 303303.869929635 294691.433706238 299137.500519281 14454.7403809462 10716.9755830905 9246.48208481367 9618.22210712061 13515.1898449192 12786.8959202439 10331.783487643 8788.05589932906 12024.7645581903 10439.0431401137 9106.76203155968 11279.4227297074 85447.9674836019 81850.3719318027 85347.1063992073
POS_4704 6.681 337.22034 Fentanyl [M+H]+ C22H28N2O PJMPHNIQZUBGLI-UHFFFAOYSA-N CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 Organoheterocyclic compounds Piperidines Fentanyls 0.702 14143.4229923694 15286.8165356714 23752.3529012837 16058.1697325571 16633.7371923336 15422.038653887 26132.1786412858 23342.0671169809 24141.4461518806 30023.9657235584 26871.9037298464 29330.304180575 15200.6968966573 14329.8293845845 16107.5483303659 14577.5337169587 19360.0075615946 16312.3389759677 17001.398496247 15429.7736385941 16932.3068813102 16103.9595999316 21790.2276886658 16584.6078204866 19095.467475603 19096.1853055028 19213.6463891569
POS_4710 13.133 337.27161 12,19,20-Trihydroxy-14-methylenegeranylnerol [M+H-H2O]+ C21H38O4 GNDMMQFAFXCKOZ-HQNHMHSFNA-N OCC=C(CO)CCCC(CO)CCC=C(C)C(O)CC(=C)C(C)C 0.737 1985198.73618134 1081240.78636803 1006824.18000502 1011106.89873901 916281.962386886 1037951.08834542 4146168.84422904 1823688.95601453 1863031.12860446 1775293.45276864 2138733.31222199 2241735.30182642 1338576.34411064 2256576.78092099 2469189.20431014 1806040.3522857 2451648.20073875 2433722.49357053 1572332.82796588 2871215.28814854 3002425.13453352 3026454.02697782 3149917.5728867 3550223.69436393 449450.959837839 687535.536483632 436572.948613662
POS_4754 13.036 338.34085 Erucamide [M+H]+ C22H43NO UAUDZVJPLUQNMU-KTKRTIGZSA-N CCCCCCCCC=CCCCCCCCCCCCC(O)=N Lipids and lipid-like molecules Fatty Acyls Fatty amides 0.978 59442712.6076839 58413379.9676762 54855486.5109016 59833109.8442899 64195418.3453953 60843084.940714 41031918.3590213 37670685.9269738 45885258.9809523 39783874.5820728 39921453.5591808 46435398.206815 51184857.3944605 50189237.9818693 49668415.0965126 47700481.1701799 50875848.5106591 48362829.7074966 73896063.9199247 76593114.7157161 72814223.7626367 78966037.891859 75153032.4215517 72759636.1959259 75221806.7672903 73714077.8943402 73716587.7597803
POS_4766 5.894 339.10489 Gerberinside [M+H]+ C16H18O8 DXBGTODWNFZHCD-LMXXTMHSSA-N CC1=C2C(=CC(=O)OC2=CC=C1)OC3OC(CO)C(O)C(O)C3O Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides 0.711 961.201229025693 1184.71985519344 1872.00666447816 633.030377985464 603.853543985193 1005.89244075731 119289.502636643 115243.874536121 109474.823599352 110232.615258318 107133.854917396 107473.692832223 19723.7819651027 19814.7971418775 12853.2404963905 16413.9931848316 21153.7199903775 16030.0740655389 22103.9099098512 31749.4729012701 31233.6630777362 48120.447976449 21944.9210403568 36142.4625469824 36202.1565294044 29817.7865546745 32917.9999082161
POS_4767 4.229 339.10715 3-p-Coumaroylquinic acid [M+H]+ C16H18O8 BMRSEYFENKXDIS-QHAYPTCMSA-N OC1CC(O)(CC(OC(=O)C=CC2=CC=C(O)C=C2)C1O)C(O)=O Organic oxygen compounds Organooxygen compounds Alcohols and polyols C12208 0.775 7597.46972796039 6727.61196754882 6676.59223528436 6704.4025395339 7690.45116150219 7715.27923367806 66135.1359788723 68255.5293769935 66548.8845525007 71562.0551216176 73582.876383556 73889.2721443221 20964.1862967374 20171.9929537384 18603.7927001239 18694.8252980088 19121.0363377629 19046.0180936011 27147.4041094843 28410.20900979 29082.6510890341 29434.3786869733 29367.2877145503 29845.0626619327 29723.3393732437 29871.6313179702 29890.4518636777
POS_4772 10.708 339.15546 Sodium tetradecyl sulfate [M+Na]+ C14H29NaO4S UPUIQOIQVMNQAP-UHFFFAOYSA-M [Na+].CCCCCCCCCCCCCCO[S]([O-])(=O)=O Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters 0.754 62416.7675986641 62935.8617498216 61131.9101678431 62355.0080634049 63602.8183691436 63409.3314430666 49736.6874100058 50422.7998681848 52011.4335233407 51509.709926037 52812.261761327 53733.0550032379 56268.3284685591 56749.6588777438 56962.2325900753 58017.053186981 56981.8486669156 57254.7716872085 50904.9810297848 51756.1529128653 51396.5634677352 51885.639868052 51903.9035379897 54299.6366181957 53019.4317389482 54645.937430378 54325.7359282703
POS_478 1.048 136.07346 p-Hydroxyphenylethanolamine [M-H2O+H]+ C8H11NO2 QHGUCRYDKWKLMG-QMMMGPOBSA-N NC[C@H](O)C1=CC=C(O)C=C1 Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids C04227 0.772 20057.4872858856 20477.1088372775 19553.7005644343 23751.0529193527 27011.7918532415 27727.3254280198 19022.4025966297 9013.03524532942 19282.4801618873 17055.6299713682 20314.9496575994 26966.2751123266 38384.1996630878 34367.7291582089 37791.0932670866 39931.6196965382 32560.900913097 43355.9584821878 46527.7654703956 44526.1251157275 44351.4434142527 51040.6777248916 43343.6780804317 51435.5460985803 29482.157754011 27862.0845678191 27798.7806157099
POS_483 5.691 137.05855 Sabinene [M+H]+ C10H16 NDVASEGYNIMXJL-UHFFFAOYSA-N CC(C)[C@]12CCC(=C)[C@H]1C2 Lipids and lipid-like molecules Prenol lipids Monoterpenoids 0.75 51460.3994045252 47109.0297979667 49997.4735576533 48764.8585688104 52588.0382559612 48579.8666242082 80415.5633266695 80603.4228017722 68674.9982872171 69570.8615932131 65951.1729430287 81986.2916067206 43979.7304770858 59316.2084230795 58230.6173761984 49856.0354787934 58965.5861565626 53996.456902902 32579.6896679143 32800.9271744366 28317.1917640631 31601.8620789569 29046.9878987282 31933.6981591002 49483.2001519134 48533.25655792 48517.6720592919
POS_4843 7.695 341.13193 8-Prenylnaringenin [M+H]+ C20H20O5 LPEPZZAVFJPLNZ-SFHVURJKSA-N CC(C)=CCC1=C(O)C=C(O)C2=C1O[C@@H](CC2=O)C3=CC=C(O)C=C3 Phenylpropanoids and polyketides Flavonoids Flavans 0.734 6575.68987403558 6893.31071383525 6386.02056215157 7293.97438934457 7169.09685468064 7369.15347999057 3152.59280251767 2738.05431344669 1579.31237917261 4115.84000029627 1302.66850694905 2528.20427307696 649.198439280922 557.996880550547 563.16666219691 409.99316475329 743.80605394001 679.190174385227 1903.64586471758 1956.31929663174 1792.68785796212 1942.71377721951 1807.54653158065 1957.66536816835 2488.88040483009 2259.23835801952 2487.49354162459
POS_4858 10.202 341.20432 (Ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid [M+Na]+ C20H30O3 PLKOJNUQWAKPNC-UHFFFAOYSA-N CC1(CCC2C(=C1)C(O)CC3C2(C)CCCC3(C)C(O)=O)C=C Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.773 180564.471949098 181363.94585274 174177.640626392 185152.407917746 178364.739942261 203868.781286774 270593.423288666 274507.413734859 272216.673456617 270208.492306431 270780.410197507 282801.824355905 171996.861305353 168219.121013685 161640.93205426 158661.818721258 159726.120754231 150013.979302447 140383.90518211 136996.985659621 139083.501653904 136342.9561454 136061.653088174 140902.505830799 206148.534057211 206148.340841339 206305.077355514
POS_488 5.389 137.05904 Phenyl acetate [M-C6H10O4+H]+ C8H8O2 IPBVNPXQWQGGJP-UHFFFAOYSA-N CC(=O)OC1=CC=CC=C1 0.775 25359.378837302 28535.1441688294 28063.8809902927 32254.1218371537 28358.465217642 27290.3244906314 50301.8419221469 63633.8798284807 64273.5905410847 65143.7424392291 49109.1109722486 67492.9105498753 23790.0357394559 15817.8173106562 18468.0218163043 13504.0550810277 13481.8407750548 24305.3926265378 15730.7413306372 25824.5499913108 26266.9988370658 20365.239196683 19058.7936015093 23148.1484280556 31543.2229103906 31588.0285562489 29117.6637396667
POS_4887 3.09 342.1745 Naltrexone [M+H]+ C20H23NO4 DQCKKXVULJGBQN-XFWGSAIBSA-N OC1=CC=C2C[C@H]3N(CC[C@@]45[C@@H](OC1=C24)C(=O)CC[C@@]35O)CC6CC6 Benzenoids Benzene and substituted derivatives Anilides C07253 0.701 5997.88414205236 5494.33194002697 5909.54244827715 6390.99853503323 5740.88452542745 4840.87477526601 80206.4401795577 77630.4480626368 76548.1751211782 75502.2854957842 75499.1203527464 78964.9889608317 26617.5595075629 23204.9981703112 26638.4934898729 23989.9043250852 26062.6298130627 33737.244121508 17309.7779604981 17833.6540877476 16616.2872623465 15567.0015698428 15691.8853526275 16941.6958287554 26213.0788701875 25805.1395633993 26212.2437517956
POS_4915 10.7 343.22122 2-[(2'R,8R,8aS)-2',4,4,7,8a-Pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid [M+Na]+ C20H32O3 XLWWERNKTLITEF-FOUFQHLJSA-N CC1=CCC2C(C)(C)CCCC2(C)C13CCC(C)(CC(O)=O)O3 Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.722 14486.0857246062 13902.95828313 14021.0777684005 14393.272697631 12601.9078289972 13229.3818401522 18176.4287036591 16202.3155854952 16049.5632555898 16691.1140820519 15130.5458615415 15454.5430414291 11657.5743767907 13427.3120099973 13445.1858184108 13164.5414932183 12443.7132906497 11813.1594416388 12578.6775413849 13257.4898662627 13712.9416291887 13233.2136685568 14488.5776292816 12965.0852805563 14350.8142367108 13771.9808149379 14045.9999925025
POS_4918 8.935 343.22379 5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid [M+Na]+ C20H32O3 BARZJLALPXZLMN-RJGDCVCESA-N CC(CCC1=C(C)C(=O)CC2C(C)(C)CCCC12C)CC(O)=O Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.818 1323.0291670705 1217.92483829075 1980.72579466086 1323.19242102248 2033.92955761373 991.506122370746 155586.775253294 152109.722058969 148455.099701251 155125.333773098 160679.719216019 181582.256703266 22125.255809811 20157.9168875387 21157.5755640219 19557.3776568983 21390.6900610484 21513.1086368505 9173.80358190055 9026.60776164404 8474.7081486055 9159.9302266583 8238.90384244145 8084.09596492214 47687.9999938232 47337.324325273 47848.0182069967
POS_4928 9.374 343.2933 Lauramidopropylbetaine [M]+ [C19H39N2O3]+ MRUAUOIMASANKQ-UHFFFAOYSA-O CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.902 125416.956313861 126910.86745749 133217.248457496 129008.519678621 137983.226042209 142225.178012655 26704.1164886224 26687.2625994357 25537.8994331328 25741.9798828069 26453.6701607065 24577.7858966544 33172.6879418945 31164.9477075344 32916.8158733423 27594.0550603881 32477.333237183 31758.8793071275 23032.0951620313 24501.6679800445 22390.3276529419 24666.7787429535 27148.2618511002 24279.918789099 48191.2718896707 46517.8582656858 48193.2819056914
POS_4935 3.132 344.13223 Coumaric acid O-glucoside [M+NH4]+ C15H18O8 LJFYQZQUAULRDF-FDGSXQGBSA-N OCC1OC(OC2=CC=C(C=CC(O)=O)C=C2)C(O)C(O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.833 508.098081643529 495.465757020575 1091.26815025702 749.946632395438 424.145016928003 496.120401926631 68271.5246382181 66631.4165057045 64965.5025703206 51117.6549915241 68169.6234212942 76019.9143695776 6051.3749399361 5361.68533123782 1755.46518463578 6907.70036325822 7105.37378769279 5840.84044361394 1801.15093020973 1372.36134788201 2192.54185288522 1869.14470086094 1721.57971194834 2134.75388318196 14807.7727650967 13363.8329973867 14816.3926284647
POS_4946 10.94 344.25552 Bullatine A [M+H]+ C22H33NO2 OVXLNQAYPUEDSI-LVIQKLEBSA-N CCN1C[C@@]2(CCCC34[C@@H]2CC(C31)C56[C@@H]4[C@H](C(CC5)C(=C)[C@H]6O)O)C 0.846 8359.47572407855 8605.26922334037 9804.50333527286 9557.18533458623 10586.0595766389 11414.7282810546 5150.20535968543 4096.79297702998 4287.14476456382 4676.27549614897 5414.87958598108 4560.68321061932 193640.128606497 197889.755669737 190506.48776652 194312.165601455 191804.472195022 191511.8857181 13249.0065834366 14445.9171192582 13954.0236544983 13673.5612642717 13769.1552226644 14457.6349929882 63572.9999955988 63386.6606693688 63739.5955846087
POS_4964 9.644 345.20233 3-[(4As,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol [M+H]+ C23H24N2O LEPBHAAYNPPRRA-WMZHIEFXSA-N CN1CCC2(CC3=NC4=C(C=CC=C4)C=C3CC2C1)C5=CC(=CC=C5)O Organoheterocyclic compounds Quinolines and derivatives Phenylquinolines 0.753 20483.5815546987 20831.5068290665 22532.1835128503 20344.4332905556 21885.2910064094 20243.8917105538 20079.2505494395 20412.3734989307 20500.6746488241 18459.4470328127 20323.3863220807 18069.0843092307 14607.7793497891 14403.6215284993 10185.0350760013 12236.1557467999 11713.5330933249 10597.0824386718 10604.8910641025 12300.7786694671 11571.4984510866 11823.6663594077 12972.4687252142 11623.8288241386 16433.7484417935 15721.7789095466 16431.4267760719
POS_4979 10.849 345.23694 2-[2-[(1S,8aR)-1,4,4a,5,6,7,8,8a-Octahydro-2-(hydroxymethyl)-5,5,8a-trimethyl-1-naphthalenyl]ethyl]-, (2Z)-2-butene-1,4-diol [M+Na]+ C20H34O3 QKFYQBBBSKOMPQ-BKOATVBFSA-N CC1(C)CCC[C@@]2(C)[C@H](CC\\C(CO)=C\\CO)C(=CCC12)CO Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.863 595190.991700156 628777.014955983 602763.373563144 590211.631818602 557034.347256734 630310.14504568 466408.342020793 456802.752137034 458996.640502596 455401.180086187 449035.516624228 444617.291066223 486585.472982679 512201.494362096 497041.599195454 496551.464620626 502190.701895494 479086.284481747 348980.068234049 362617.173943736 361939.971602723 358164.299714141 368535.474654303 352237.363305639 493465.44707229 493469.319839174 500162.71922375
POS_5015 11.383 346.26883 Himbacine [M+H]+ C22H35NO2 FMPNFDSPHNUFOS-UHFFFAOYSA-N CC1CCCC(C=CC2C3CCCCC3CC4C2C(C)OC4=O)N1C Organoheterocyclic compounds Naphthofurans 0.788 34309.6857764822 33276.995697589 35364.195865768 38948.7969770104 34093.7993812543 34862.635279507 6384.24709100747 7345.72287343109 6969.62897373099 6709.99692319568 6786.9365435388 6666.2827966499 465713.067501013 437587.431319057 437524.013532638 437794.321309325 453580.251534926 447836.087258829 156658.769955094 161002.95505734 171206.124154384 159603.106408321 163862.655178507 168073.365474823 150846.311170912 154380.867813261 154381.906039494
POS_502 12.559 137.12949 (-)-alpha-Terpineol [M+H-H2O]+ WUOACPNHFRMFPN-SECBINFHSA-N CC1=CC[C@H](CC1)C(C)(C)O Lipids and lipid-like molecules Prenol lipids Monoterpenoids 0.854 109572.148576202 115802.892547873 121543.545313347 95975.2115961043 110200.319938137 102113.29210805 67644.0732526439 62630.8485569841 66810.0316535049 65586.0426004871 60044.7144456876 60945.7528572056 131848.815946576 138284.503043871 149815.120428076 164456.830375925 151770.26811002 168837.182505066 107730.629027994 125269.61410407 119142.993803313 115734.23379047 116738.011540843 121029.875634499 122416.884528247 137691.107893193 122219.123933752
POS_5021 5.133 347.07224 Limocitrin [M+H]+ C17H14O8 IBXCKSUZOFKGSB-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C2=C(O)C(=O)C3=C(O2)C(=C(O)C=C3O)OC Phenylpropanoids and polyketides Flavonoids Flavones 0.869 266.71838874569 338.689660618863 265.650307901769 368.021296766411 388.092306561379 504.797095393296 55132.9062659894 54336.8405845698 57148.4860008319 58028.7067063072 62292.5854588348 62439.0188305345 1037.81242727237 1375.23933099402 1755.07597115649 1837.70355624727 1504.27145545762 325.045462145421 1797.20743348011 1305.51683758366 1486.24800963678 2064.68405633459 1387.9722522769 1708.66389705051 13971.1717182342 14327.5839421834 13943.7464097995
POS_5039 9.721 347.21854 Corticosterone [M+H]+ C21H30O4 OMFXVFTZEKFJBZ-HJTSIMOOSA-N CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)CO Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids C02140 0.718 46905.0239367716 47886.0192502291 49250.04937631 50057.8354186606 52748.4778948976 55288.0299217442 170106.395384205 171943.912952194 159508.907154794 168358.174977404 169297.372505677 162884.212572052 54452.2887277759 58745.6185508968 53710.4373489187 58680.6149994281 60188.6505264347 59277.8839205071 35483.0127315866 40841.8180243809 39635.5239235209 37845.1954300246 35818.5985858964 38246.0169246406 79009.7101246681 56869.6729975866 79229.1074651933
POS_5064 7.755 348.27292 (Z)-5,8,11-Trihydroxyoctadec-9-enoic acid [M+NH4]+ C18H34O5 FITAKYVPWCVTII-QBFSEMIESA-N CCCCCCCC(O)C=CC(O)CCC(O)CCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.765 9248.94907007645 8770.60151270741 8318.30584553902 13807.7063827171 8469.14869818304 8933.1203020326 13542.7746982156 11731.3440435174 13159.7305475006 14390.5686522324 14594.6632332894 25978.0151552451 22597.4082202121 57109.6399307487 24870.0744083708 26224.7941031149 22947.0210708528 22336.297728956 20980.3301207869 16685.3430923677 6784.53165412775 24171.5702635728 8399.93762803815 12461.4511440065 15886.7260798679 15958.8489480119 16579.6352073241
POS_5090 4.189 349.18103 Imidocarb [M+H]+ C19H20N6O SCEVFJUWLLRELN-UHFFFAOYSA-N O=C(NC1=CC(=CC=C1)C2=NCCN2)NC3=CC(=CC=C3)C4=NCCN4 Benzenoids Benzene and substituted derivatives N-phenylureas 0.807 11495.5863444258 15536.8113147291 10347.5293774749 15115.9406965262 15914.3315111546 18782.6155091521 23724.6797223549 23314.4363928502 23717.1691983728 21349.2457714288 23465.6063127304 21756.217178275 23605.3997097665 25046.2979967049 26409.6863640459 24183.4715652461 28818.1360013932 23717.5306277589 11502.3671669476 15185.9026304386 15266.0150682923 14048.1351112019 11005.0899243467 13196.0377248351 19708.7817163905 18254.5497537088 19715.7607197522
POS_5100 11.274 349.21225 Bexarotene [M+H]+ C24H28O2 NAVMQTYZDKMPEU-UHFFFAOYSA-N CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(O)=O)C(C)(C)CCC2(C)C Lipids and lipid-like molecules Prenol lipids Retinoids 0.812 9704.60937025672 9950.7738571008 11829.4224454888 8545.47113251783 8579.30053294854 9193.19945008644 11672.5204160255 11884.1735396355 10655.3700181026 12171.5644628366 10750.8260608497 10521.0137157233 9181.20722362372 10020.1578463918 9007.77829541472 8611.8918944184 11838.1448492464 9371.80763294072 9984.63821364765 10396.4364584718 10511.535175323 9100.61294287251 12272.2909046872 9796.24639504231 10467.2615872406 10544.9592703549 10544.7418755933
POS_5108 8.635 349.23608 (5beta,8alpha,9beta,10alpha,13alpha)-18-Methoxy-18-oxokauran-17-oic acid [M+H]+ C21H32O4 YDAVVXOXSSFVPF-BBBHLOGDSA-N COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]34C[C@@H](CC[C@@H]23)[C@@H](C4)C(O)=O Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.764 115555.799187873 118963.425510365 117240.122856908 118733.453727331 125860.979314472 125986.271754094 8457.55968307691 9813.08648914906 9102.15384761706 8196.9553894271 12676.1798194808 10709.6545921219 4407.11942340952 5530.56329112213 5622.12682997247 5183.28685294312 5327.90684907818 5430.36873455636 3097.26067632852 4089.91047902838 4401.64796951634 4528.89319229899 5129.70923008728 4715.85636693917 33847.9839732814 33338.1923255034 33334.6569920674
POS_512 0.68 138.05447 Trigonelline HCl [M+H]+ C7H7NO2.HCl TZSYLWAXZMNUJB-UHFFFAOYSA-N C[N+]1=CC=CC(=C1)C(=O)O.[Cl-] 0.945 1642475.30820196 1679651.02720094 1581144.46968144 1686434.02986527 1707801.68290187 1743506.44535684 2245882.8378127 2215639.31384226 2264606.79135119 2278271.30659341 2198677.61133314 2318839.33331073 1334882.33517709 1286610.26674014 1355939.29465428 1366718.27800041 1118687.80811711 1341914.71566477 762973.263533914 753092.33766389 826311.393811254 803571.958003812 758582.210858888 793834.380528904 1458333.28532281 1471352.57184806 1471340.19625391
POS_5122 11.674 349.27396 8-[5-(Acetyloxy)-3-methylpentyl]octahydro-4,4,8a-trimethyl-7-methylene-2(1H)-naphthalenone [M+H]+ C22H36O3 LZGVQJDYLAUCGI-UHFFFAOYSA-N CC(CCOC(C)=O)CCC1C(=C)CCC2C(C)(C)CC(=O)CC12C Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.793 18171.6880612334 12266.4246702332 12856.0555390415 9595.87038186464 8612.01351406496 8004.83344928015 1681027.24652738 1677579.76496069 1789398.80044528 1725552.131116 1799414.76362191 1798854.99310109 137270.929187621 131883.994693934 149065.329434149 137786.000736273 146139.479969616 133602.387164603 171991.861998197 163580.220796231 177015.431879915 177999.778202608 185313.940679612 178768.457484966 519880.879707506 519977.180141267 524619.06281584
POS_513 1.549 138.08955 Tyramine [M+H]+ C8H11NO DZGWFCGJZKJUFP-UHFFFAOYSA-N NCCC1=CC=C(O)C=C1 Benzenoids Benzene and substituted derivatives Phenethylamines C00483 0.946 890.461562465963 470.114402202722 827.374179241397 697.619779651715 1269.53770378527 537.084559960977 40336.7120036781 39327.703771785 38929.3076460278 40373.8636911574 40386.3244942884 42719.4740367624 112602.465632937 110190.777880997 112106.594900363 114913.469870027 107013.074085291 116259.84470431 92140.0668360053 96233.1033983574 97923.5717326679 97844.1894437659 90626.2712663104 102967.323677157 58182.2812533589 56359.6663179155 56334.5330282454
POS_5147 0.678 351.06851 2',5,6-Trimethoxyflavone [M+K]+ C18H16O5 IQWXFMQSQNSHKI-UHFFFAOYSA-N COC1=CC=C2OC(=CC(=O)C2=C1OC)C3=C(OC)C=CC=C3 Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 0.722 72311.9657549522 80124.6404133089 69204.3166449222 76936.8636132301 79321.6820493969 80313.1232058889 109960.149670726 113216.261862537 121019.881852391 120400.919291261 118629.139436208 119392.176833308 65020.3200544395 63418.0827713416 63051.4462409144 67073.7385338698 57256.6858511417 66426.0072142771 153289.020605485 151846.235690433 155235.333186089 155904.123799935 139322.695878605 167291.593936255 91548.542753462 94650.9658649105 94657.4175826001
POS_5150 2.694 351.10706 1-(4-Hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one [M+Na]+ C15H20O8 NPAQHLFPEOMKAL-UXXRCYHCSA-N OCC1OC(OCCC(=O)C2=CC=C(O)C=C2)C(O)C(O)C1O Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 0.777 12238.0019414265 10745.7866405411 12833.8781947402 13359.520429741 11667.7401184346 13078.7042687358 6305.09392407287 4795.25282210364 5343.90211310426 5676.73636236471 5652.40373669438 6255.26672167718 6282.60147094221 6393.39873593345 5928.61077989389 6849.66661697633 5901.26302132345 6884.4530573846 6256.91161017809 5756.63470336645 6346.57134399147 6194.72980589819 5944.65575710284 6320.09791144106 7557.21537534151 7012.5666793046 7560.31469292394
POS_5152 6.078 351.1188 6a,7,8-Trihydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione [M+Na]+ C19H20O5 CRULJZWXPCYLAC-UHFFFAOYSA-N CC1CC(=O)C2=C(CCC3(O)C(O)C4=C(C=CC=C4O)C(=O)C23)C1 Benzenoids Tetralins 0.715 5474.91749650216 6181.37354987291 5381.887990654 5679.69565695357 6044.42987825525 5547.45579570358 2293.71002470799 13280.4805253889 12420.3377663771 12614.6803579238 10895.7599791117 14634.4010016362 314.508886087145 234.711890273513 151.975439920876 516.131350258482 679.005585431035 467.779024074946 455.852115781672 2040.45034352071 197.13149606648 187.820916751251 706.722939969144 527.335794037188 2897.00001093247 3308.15603961295 2169.84148459832
POS_5164 2.946 351.1998 Vinpocetine [M+H]+ C22H26N2O2 DDNCQMVWWZOMLN-UHFFFAOYSA-N CCOC(=O)C1=CC2(CC)CCCN3CCC4=C(C23)[N]1C5=CC=CC=C45 Alkaloids and derivatives Eburnan-type alkaloids 0.716 13631.066755706 13037.6350231866 13101.3464871574 13925.0728528596 15164.2445471301 16717.8891576511 977.588851278575 4774.82329676668 3220.03035054418 4218.71663737295 3958.83340253527 4624.81595987653 5539.66865144392 6287.37468889456 5714.77895148963 5386.06316711817 6533.10688270292 18179.6488581202 4727.85341004878 4461.65554760934 4189.84341180347 3894.97026551486 4424.89648686254 5009.70760783829 7156.68235664223 6903.10997610281 6902.32089880581
POS_517 4.574 139.03796 3,4-Dihydroxybenzaldehyde [M+H]+ C7H6O3 IBGBGRVKPALMCQ-UHFFFAOYSA-N OC1=CC=C(C=O)C=C1O Organic oxygen compounds Organooxygen compounds Carbonyl compounds C16700 0.717 36200.6339473278 37162.1171363715 38992.5890976431 41389.8957811836 41775.6963760202 43237.2098573235 4342.03661833679 4259.83570339657 2148.25876158354 3540.04840063158 3243.8958047034 1546.03737091497 4930.71784850785 1578.74908484307 1371.01126978046 3655.98146302311 1592.65904118164 4112.12799170218 5995.12508321768 8240.32809657842 6212.49510475241 12468.3153701764 11371.9206901429 6632.38298110347 14122.7931340179 14127.6304794243 13485.6850021916
POS_5176 11.594 351.24619 Avocadene 1-acetate [M+Na]+ C19H36O4 NLBYRERHXBTBBR-UHFFFAOYSA-N CC(=O)OCC(O)CC(O)CCCCCCCCCCCC=C Lipids and lipid-like molecules Fatty Acyls Fatty alcohols 0.736 12352.4003170704 9222.83961270962 19032.1213061505 12928.1916923464 7772.9867522574 10192.6813852108 56000.4923157986 54577.1822467392 54248.9073513681 57346.4098113181 53557.7872718891 56219.2645955362 11826.3193079382 16607.9576467986 13138.8048108621 16792.3430739296 17439.6598784869 12055.9767931818 5263.42917356921 7631.67293738508 8190.6060003447 8003.75161342484 7021.43701863799 7467.61656799332 25043.7353621458 25044.2786771667 25656.5377305309
POS_5183 13.621 351.25201 Avocadene 4-acetate [M+Na]+ C19H36O4 MFLWBVVCOWPUBA-UHFFFAOYSA-N CC(=O)OC(CCCCCCCCCCCC=C)CC(O)CO Lipids and lipid-like molecules Fatty Acyls Fatty alcohols 0.722 131571.55234879 113304.338024968 103561.936192618 133070.542656185 114898.749465781 148598.254888908 122098.726587984 122791.906063307 128270.945059485 123023.994917586 130367.829375669 120465.377925394 150035.160100568 145946.225163052 156538.534462792 160496.680554353 163358.349244948 159777.148474276 99825.7301397409 96936.4135431241 99650.8091453829 117053.304236344 109421.22944849 102058.759228849 119149.601788415 115150.877167125 114958.407870376
POS_5185 12.644 351.26474 (6a)-21,21-O-Dihydroophiobolin G [M-H2O+H]+ C25H36O2 GUXDHNIKRQCWIE-WMZUYDDLSA-N C[C@@H](\\C=C/C=C(C)C)[C@H]1CC[C@]2(C)C[C@H]3C(C(=O)C=C3C)\\C(=C/C[C@@H]12)CO Lipids and lipid-like molecules Prenol lipids Sesterterpenoids 0.753 7204.40992807946 7989.12177347745 25301.2147362431 22060.5875671612 24751.3557422821 10421.7346525574 155297.500364182 143966.487907022 143173.663300686 131136.824817003 156844.496092763 153212.555414771 92772.2271712557 77939.4190033447 78685.7920567558 92637.2564487402 106062.303218875 100782.032890999 88271.307334086 79720.4907208113 77860.0514861331 80003.0387625779 79380.906605036 76813.8864220045 109990.832326106 102896.636410265 102888.191510748
POS_5199 4.561 352.16202 Zeatin riboside [M+H]+ C15H21N5O5 GOSWTRUMMSCNCW-HNNGNKQASA-N C\\C(CO)=C/CNC1=NC=NC2=C1N=C[N]2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O Nucleosides, nucleotides, and analogues Purine nucleosides 0.901 3094.66913630302 2439.22049046757 3329.20652960137 2464.34008995085 2764.48770155253 2842.60450109382 38795.6790652925 43363.1233866768 42726.0548550455 46704.7711789709 43269.9538301582 42890.9287716276 97778.7921204534 94929.6234895502 101325.212774434 104363.46878861 95890.5267951593 103473.881342648 33016.9708923965 34741.3547365942 35540.3056083207 35915.4661547734 35091.8711657723 35415.0905616318 43886.4519459853 44635.2525864064 44078.9868958807
POS_5200 4.736 352.16214 (2R,3S,5R)-2-[6-[[(1S,2S)-2-Hydroxycyclopentyl]amino]-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol [M+H]+ C15H21N5O5 GYWXTRVEUURNEW-QPIWWKSXSA-N OCC1OC(C(O)C1O)[N]2C=NC3=C2N=CN=C3NC4CCCC4O Nucleosides, nucleotides, and analogues Purine nucleosides 0.816 3990.24745117548 4279.73785722126 4496.46124455192 4092.19194701982 4369.50964269473 4521.68630925284 13608.2134608315 14893.2694165402 14991.0507356513 13306.0337600161 13216.7962936415 15922.1769587631 40359.533024411 43670.9744345432 43165.604423413 43619.4208290957 42490.7404548428 41431.0862342581 10748.1399049022 11424.3420702275 10598.9819678736 10436.756691794 11635.5480279626 11637.9616901208 17910.1331678107 16769.4081326023 17914.4687448509
POS_5205 3.54 352.18417 Jacobine [M+H]+ C18H25NO6 IAPHXJRHXBQDQJ-WKMWQDDRSA-N C[C@@H]1C[C@@]2(O[C@H]2C)C(=O)O[C@@H]3CCN4CC=C(COC(=O)[C@]1(C)O)[C@H]34 Alkaloids and derivatives 0.737 3901.35353773661 3926.510906599 4018.46188373044 4227.53493642453 5835.5962916117 4303.14584465152 15925.7105033711 24295.756881133 7609.10825391051 9077.04295726077 7223.97958429599 8494.24440438848 76304.0971218824 64950.1614059904 58701.9134724518 64673.7694654068 80056.896338453 56725.9100074244 6689.91791727668 2994.59597866917 3515.78227098974 7137.01116824123 5323.65292356518 3719.94239405923 35349.5238697001 34961.0135512543 34961.1692524871
POS_5230 3.397 353.08353 N(4)-Acetylsulfadimethoxine [M+H]+ C14H16N4O5S DQWIIKBKAIPUPY-UHFFFAOYSA-N COC1=CC(=NC(=N1)N[S](=O)(=O)C2=CC=C(NC(C)=O)C=C2)OC Benzenoids Benzene and substituted derivatives Benzenesulfonamides 0.758 4699.64219575075 5209.07793769332 5265.54012952653 5119.65554719811 4636.64052491644 5332.90520958135 4010.49244816597 3994.3339499652 5233.71204677561 5118.98498493726 4388.66080527917 5267.09506643919 24142.6015768971 18317.2798719194 17658.828927607 21868.631788101 16611.6063067023 19418.8878037954 35036.951664889 33329.2209689392 37932.9017529239 38297.7065616099 34859.7774619126 35987.0418572323 13598.1347400843 13640.5098175247 13598.1454660653
POS_5236 5.688 353.13373 5'-(Furan-3-yl)-4a-hydroxy-4,7-dimethylspiro[5,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-2,2'-dione [M+Na]+ C19H22O5 DLHZVTVUHATYAU-UHFFFAOYSA-N CC1CCC2(O)C(CC(=O)C=C2C)C13CC(OC3=O)C4=COC=C4 Lipids and lipid-like molecules Prenol lipids Terpene lactones 0.735 15564.068429493 18288.1255593185 16373.9225411092 16884.6514373355 17442.2366925134 17184.1722498337 9797.07327213469 8809.26144831907 9556.68166201057 10028.5419109755 10850.2979768123 7276.9103842066 3358.80133536626 3438.5485979624 4234.90670243416 3139.74558321332 2977.99194506157 3246.51513930911 2106.36387000692 1688.50773669672 2229.87329160377 2739.98376604632 2448.74836623459 1768.51716665171 5803.84176706126 5810.18870197723 6025.07776849839
POS_5238 6.149 353.13547 3-(4-Hydroxyphenyl)propanoic acid 3-(4-hydroxy-3-methoxyphenyl)propyl ester [M+Na]+ C19H22O5 ZXQHQUXJMNGVJP-UHFFFAOYSA-N COC1=CC(=CC=C1O)CCCOC(=O)CCC2=CC=C(O)C=C2 Benzenoids Phenols Methoxyphenols 0.785 14366.8752116179 13087.9230851205 13904.291143285 13938.2652680853 13923.4552979137 13756.865598348 6482.29260613497 3797.5061480969 3841.04954032655 3792.94463183551 4620.90585914181 6098.06878673661 1028.16494112266 892.7419941381 351.031350879525 779.052778031751 1057.11105428888 1166.76939801522 1328.70621623718 974.667115286176 870.353523074414 388.679574717253 753.483737279895 852.588473083969 2548.78524375907 3117.72348793761 2534.27318068878
POS_5244 3.027 353.17776 3-O-Acetylpinobanksin [M+K]+ C17H14O6 BJYHZSNSMVEQEH-SJORKVTESA-N CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 Phenylpropanoids and polyketides Flavonoids Flavans 0.716 503.475161182139 1108.57507260338 1882.09565643428 2401.06031461879 5009.83052679188 2511.34164721591 28079.5773975903 26943.1957787605 11421.6468628622 29379.8361289929 27938.1080977914 29602.2425790939 104392.213351749 99843.5576114567 97472.780879756 96372.0284265996 97764.305316817 96649.9212430705 10235.2966649006 9231.83688630988 9251.4793289037 8707.73036125064 9618.3761977941 11285.2095675856 44992.0511460607 41343.5323886467 45004.8175263158
POS_5247 7.418 353.21875 Anileridine [M+H]+ C22H28N2O2 LKYQLAWMNBFNJT-UHFFFAOYSA-N CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C3=CC=CC=C3 Organoheterocyclic compounds Piperidines Phenylpiperidines 0.723 18822.8716127384 23516.4372499184 23946.990056143 23379.8917343667 20695.6072048214 22870.6811264563 125780.771829922 123135.041095421 123846.300123835 130074.135669739 138733.652886621 140081.853310603 130372.556405197 129732.571390651 132291.339466948 126958.131760394 124620.957726307 133530.486647208 41976.6387419496 50973.3717111027 54580.2471968025 51700.3239551873 49697.4997122758 51352.8763350224 86507.521634786 84826.8370820352 86508.6977128883
POS_5249 8.087 353.22824 (15Z)-9,12,13-Trihydroxy-15-octadecenoic acid [M+Na]+ C18H34O5 DNWUYCUUEGGVPR-CLTKARDFSA-N CCC=CCC(O)C(O)CCC(O)CCCCCCCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates 0.801 137210.407030508 139944.177152358 191048.408736406 138625.424680545 140795.70596616 137624.74606106 162494.25397737 162160.594813861 162919.090331805 166838.902299224 156959.118356079 157600.292974404 177128.611486829 184486.109552408 178056.142167709 180803.141675684 231652.736347131 181870.061391343 133112.966191392 132155.641714374 137730.614680564 136928.794813204 193538.313260752 139054.030341009 156107.23849781 156107.493147758 156450.696562471
POS_5335 5.405 355.16931 2-(Hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol [M+Na]+ C16H28O7 DIPALNDKWHCLEA-UHFFFAOYSA-N CC(C)C1=CCC(C)(O)C(C1)OC2OC(CO)C(O)C(O)C2O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.745 44385.7029936093 41218.5104086537 41072.8609593225 39715.2192014357 40552.9414495704 39268.9369044296 20895.3289264481 28499.8886563074 28543.0809024199 21051.5598911755 19959.2628459408 16358.3411531808 21506.6885472125 7662.04984722458 7382.13044962463 6182.1679340877 5941.12647150206 6645.12634277371 24041.1038044833 17016.8236246228 17428.542721394 14507.2751172407 23187.9169811534 14334.6251914343 26854.4227763427 29877.6594627283 29752.6335332643
POS_5337 6.064 355.17218 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol [M+Na]+ C16H28O7 WBDMFFSFFQSHFV-MUGRSDNVSA-N CC(C)C1(CCC(=CC1)CO)OC2OC(CO)C(O)C(O)C2O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.839 23469.6428974629 20581.3302627347 21956.7891693569 23049.3116843623 26723.4174351147 21692.4893688082 62481.9155864868 59573.4361979338 64710.9473926559 63020.6472116185 67951.7158884745 66664.2589354492 9270.62655404952 9563.90883673552 8863.01870468855 9133.56438577368 9913.40009526983 11748.3647020351 21259.2921690409 23471.6078818345 15940.3155121829 20956.1210690073 22976.3774468154 18473.6847106092 56967.6677723901 54502.1693192171 56975.6768094472
POS_5356 11.65 355.28317 [4,6-diethyl-6-(4-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid [M+H]+ C21H38O4 PGURXSLSPSOJSS-ZHOBMISMNA-N O=C(O)CC1OOC(C=C1CC)(CC)CC(C)CC(CC)CCCC 0.821 524092.316938346 488297.206480658 477424.663590942 489749.576060167 477277.34885402 547331.622879066 22606.6013280333 19779.1451713261 27761.5272622012 22274.7074632097 22552.012795117 24054.3439981517 359023.031189854 308472.966567342 374161.259471831 330713.507086361 338490.734607734 350567.344754316 966675.829037526 1096523.62294029 1037956.71431703 920846.746943156 1066147.47924279 1115609.59930031 409003.977513396 413344.39310387 412443.884531882
POS_5376 11.254 356.35034 N-(2-Hydroxyethyl)icosanamide [M+H]+ C22H45NO2 AUJVQJHODMISJP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)NCCO Organic nitrogen compounds Organonitrogen compounds Amines 0.78 108994.633951306 112022.676432319 117495.473843957 109543.92745814 120915.36092328 116450.413440707 34395.0461856588 35060.7807367495 29034.1509633421 34980.7292704273 33069.6118596938 34661.3001208616 81620.2219305809 77717.2426169207 75667.2900917381 79619.3288365562 74368.535187086 76090.9648424658 128653.828460092 136651.031857559 136372.333799846 141049.671071354 147772.708582325 145377.806546507 103073.018562356 103082.886545293 101074.238787179
POS_5393 9.256 357.198 Fibleucin [M+H]+ C20H20O6 KVIOMDMYQSLLQA-UHFFFAOYSA-N CC12CC(OC(=O)C1=CCC3(C)C2C4OC(=O)C3(O)C=C4)C5=COC=C5 Organoheterocyclic compounds Naphthopyrans 0.755 127070.498805106 133630.03480106 133324.435553196 137638.256019417 143166.499211602 149719.28431186 131949.128881218 133524.817064023 130470.151360299 132366.453638333 141613.374926571 131944.875930413 67507.9850814415 71799.6969293104 68729.7467457107 67983.2131873588 68937.8879475645 69229.2598692345 73367.0892945227 77769.5043372185 86436.6754887966 77311.046704444 83530.8605480714 86262.1217199625 99229.1219675299 94895.0935446725 99239.7519663183
POS_5402 12.072 357.29688 Glyceryl monooleate [M+H]+ C21H40O4 RZRNAYUHWVFMIP-KTKRTIGZSA-N CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 0.922 488877.118832231 438514.562138125 491626.464269266 493647.450737699 447671.544167947 501446.311866365 28137.7792632 27271.7039772101 27933.5414831961 32714.3499884922 27674.5853405385 28009.2381870258 167453.519405023 158943.002438116 158845.19836341 170002.321451251 170723.945431606 177926.950411295 333577.020760724 322708.530791211 325561.17239493 366921.305767727 315141.189431292 338852.307967014 223059.275291841 223919.21572569 225132.578891132
POS_5411 2.762 358.08829 Indomethacin [M+H]+ C19H16ClNO4 CGIGDMFJXJATDK-UHFFFAOYSA-N COC1=CC2=C(C=C1)[N](C(=C2CC(O)=O)C)C(=O)C3=CC=C(Cl)C=C3 Organoheterocyclic compounds Indoles and derivatives Benzoylindoles C01926 0.722 38240.4330422633 38822.8152324202 34409.0155496794 41998.1766318582 45847.4028149457 44608.8029020069 68719.3726003782 64580.105759254 65558.6123079797 66227.8276420779 69875.8314825592 67553.9091113985 9582.93011041535 8697.13990402621 8312.23148229751 10168.7678921282 7608.91675093806 8737.95382614675 14166.6568276936 14251.1941163725 14581.4889461583 15299.0801042503 13715.8232978989 15464.4688525496 33353.4951207567 32501.4044647252 33356.538389133
POS_5437 4.99 359.14844 Matairesinol [M+H]+ C20H22O6 MATGKVZWFZHCLI-LSDHHAIUSA-N COC1=C(O)C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(O)C=C3)OC Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans C10682 0.741 86229.0936518676 82355.8449711406 83093.5580360535 86117.2795501111 88430.4272559398 87902.5553209284 14135.2086313635 11631.0273651061 14088.894573725 13173.0014053961 14051.0546188709 13752.5985337995 5575.19665617006 7052.56295481221 5507.59945654049 6534.01899251321 6720.85629885356 6344.40227795614 2003.51655381703 3553.34309120111 2041.6290359815 3448.28925988178 3595.47318936484 3412.61196163259 22267.674169988 23061.5896610774 22059.5317632737
POS_5447 8.188 359.21695 (2E,6E,10Z)-12-Hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid [M+Na]+ C20H32O4 GWVCYAYKRPLWGK-AAMZJHKISA-N CC(C)=CCCC(=CCCC(C)=CCCC(CO)=CCO)C(O)=O Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.743 16993.7628885393 16721.3192670787 18492.9760343149 19932.3304725185 17485.8920927914 19693.2402911046 48676.2585542808 49327.3810043072 57671.5937684288 60612.994933496 49616.3820149166 56630.2151423755 22779.7552615791 17959.8900676717 23281.0049230774 19420.1122722021 18755.6727675573 18686.2409006754 16912.3251663624 11478.4908220185 11477.3270432605 12156.0278815395 10932.9671041589 13678.9244452672 29327.3714548056 29328.7967242325 29898.8774535298
POS_5466 12.443 359.31396 Glyceryl monostearate [M+H]+ C21H42O4 VBICKXHEKHSIBG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 0.804 74097.223049851 87875.1164403119 82507.9091682301 73408.2098790924 76658.761764586 86573.1133941816 58346.6009782451 59553.9315506266 55274.1103910482 67916.141789547 61682.8440331215 69125.2638714536 109061.497727584 121791.885002921 96325.4437094001 96240.2756865953 103212.655794118 102063.648619526 749123.370857626 904374.121888257 826267.345393418 926913.240748872 914394.410024321 895785.451428581 211342.245677926 235913.201984948 211161.034789053
POS_5472 0.666 360.14984 beta-Gentiobiose [M+NH4]+ C12H22O11 DLRVVLDZNNYCBX-CQUJWQHSSA-N OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.887 27209.9793809345 26058.9610671513 25348.6556619296 28044.7668597501 25880.4051330863 27213.727960703 59993.1000989649 66464.4038221593 68567.3797564247 64988.6765393036 62753.2177183624 66953.0702748407 37403.5507060319 37670.0646746995 43875.9153400522 36899.5013663761 38252.6142017356 39975.6138307412 80074.1166518535 78290.8135443302 85242.169532828 75648.6647780838 90129.4407178667 75233.3835908594 49236.5663173796 53624.4350997662 49221.9690677727
POS_554 2.892 144.07872 Tryptophol [M+H-H2O]+ C10H11NO MBBOMCVGYCRMEA-UHFFFAOYSA-N OCCC1=C[NH]C2=CC=CC=C12 Organoheterocyclic compounds Indoles and derivatives Indoles C00955 0.715 36590.6011667893 45729.2666502384 47648.0938860098 37753.0601545021 53466.0019646814 49742.3675698175 90794.4697631625 73833.5521600878 73152.5167157836 71293.5736731959 69278.4083267421 95400.7703234786 108347.737414129 102204.578797271 108885.720439871 101543.761796779 105967.79114779 104252.396058889 92918.9090950445 93994.9130135866 97757.5525688247 98266.6284541744 100686.727429016 102441.847192918 78906.4629217888 78909.5723891916 79192.6012658243
POS_5545 7.663 363.21219 Hydrocortisone [M+H]+ C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N CC12CCC(=O)C=C1CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C23 Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids C00735 0.747 10001.9552483724 10640.8098058277 10843.2803245728 10060.5384439325 10690.9633429167 11237.8682481884 34138.7469461534 31783.681158214 34318.8556418753 34865.9826499396 32826.9012788947 33460.2189890607 3948.06961825087 4368.97454381003 4342.89335357478 4012.70886658957 5565.63272926082 4687.50226980607 2809.34564591021 776.434604116605 2829.24748372122 1540.52816552876 3632.39229037687 2357.29474204505 14914.336068696 14296.6059527372 14915.1113241471
POS_5556 13.945 363.28543 2-Methoxy-4-pentadecylbenzoic acid [M+H]+ C23H38O3 HDGBHYXZLPCUJI-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1=CC=C(C(O)=O)C(=C1)OC Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 0.717 47094.3581218504 45330.1207136053 70983.2574027772 49950.4103804857 42446.8185447012 48278.0439237972 119016.139569618 91264.0211704718 98910.4578277155 92027.4331931339 103418.609357587 109301.104365915 47982.2094301029 59268.096402078 52328.4857608918 60131.5084823584 55555.9126325599 118394.344099081 31607.3295573647 34587.8167173563 25147.0526604204 30000.4880957687 33561.9991818864 26082.1458655079 67511.0297415955 67511.8862270382 69469.9478583016
POS_5561 11.313 363.30963 Tetraethylene glycol monododecyl ether [M+H]+ C20H42O5 WPMWEFXCIYCJSA-UHFFFAOYSA-N CCCCCCCCCCCCOCCOCCOCCOCCO Organic oxygen compounds Organooxygen compounds Ethers 0.818 135202.057826448 132098.824148691 171001.128516686 137619.481490581 137485.915039603 139759.328172534 121509.010531892 119981.041885749 124104.149954581 119623.22397111 121416.643939019 128148.358744435 131141.580608079 121926.204923244 120740.33825049 125195.682792961 157971.172747327 126282.956117799 118123.36951433 114972.589743285 122339.21445772 113815.994857574 153177.318562272 117703.335107348 134511.428231296 131269.063742133 131552.554237653
POS_5584 0.659 365.10413 Sucrose [M+Na]+ C12H22O11 CZMRCDWAGMRECN-UGDNZRGBSA-N OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates C00089 0.95 98953.4177336246 102769.89228408 92760.8382207074 99074.0677478531 102478.173081473 99968.0259548462 331893.667209769 329523.405293907 353384.421476896 336305.210288269 338427.9508087 347007.939017839 108820.241976447 100185.415567636 106327.193601357 102692.007556518 96702.0715137935 114795.092666221 480782.83283544 466170.282353427 495615.032485531 486948.729633813 449497.630656846 519933.134646298 222917.220791906 228044.079704406 226040.000064759
POS_5585 4.23 365.11761 (7E,13E)-9,15-Dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione [M+Na]+ C16H22O8 MJMMUATWVTYSFD-YDFGWWAZSA-N CC1CC(=O)OC(C)C(O)C=CC(=O)OC(C)C(O)C=CC(=O)O1 Phenylpropanoids and polyketides Macrolides and analogues 0.801 42689.3907317909 45073.7451190997 41809.0852748976 43080.3443019379 43054.452128814 44503.3998400871 8391.77406652096 6665.97797181169 7226.19053551414 6384.48215012983 6932.0672545892 6082.73912837061 2103.18767173411 2282.99762432552 2111.59073701672 1643.60211063612 1867.57280609302 1700.25336057903 3772.63091452298 4439.30312447604 3768.37968156024 2962.42463881821 2492.99060290306 3281.52022294004 9513.26265108113 10133.6723518865 9430.81765853282
POS_5664 10.522 367.19705 Hirsuteine [M+H]+ C22H26N2O3 TZUGIFAYWNNSAO-AZQGJTAVSA-N CO\\C=C(/[C@H]1C[C@H]2N(CCC3=C2[NH]C4=CC=CC=C34)C[C@@H]1C=C)C(=O)OC Alkaloids and derivatives Corynanthean-type alkaloids 0.751 11775.2507949392 9522.77063996627 12290.6056337468 12354.2150981256 10807.5443766309 11815.4994990119 13310.6079185018 13373.9474795454 13879.4303591549 12461.307746243 11882.7008514833 11585.8118533226 10374.8996948209 14854.3224572644 14187.8288076238 12586.7640974757 13687.6762946278 13791.5421512984 10877.4921346298 12611.1533344718 12786.7970998124 11589.2133225449 11983.5448035091 12217.0862112774 12166.8717491709 11888.8963390955 11960.2971545178
POS_5675 13.671 367.24396 Isomuronic acid [M+H]+ C21H34O5 KYSXDEQQOVVLIN-GOSISDBHSA-N CC(=O)CCCCCCCCCCCCC[C@H]1OC(=O)C(=C1C(O)=O)C Organoheterocyclic compounds Dihydrofurans Furanones 0.749 28731.4086292735 21572.6711293544 23990.5262199786 24670.0368725806 23517.741506333 25411.809117594 220740.474137008 269719.326193353 290828.637285358 275455.635237674 267881.159481139 244409.2181038 23946.6440867153 29577.4524778356 27684.1846470928 17953.060841667 37172.1899442374 20420.4404726896 21884.17630644 6284.35429044591 6566.9894647632 36951.5767755997 7292.47645285229 36287.9648691319 77265.4379802375 73078.7875971406 72304.2282216687
POS_5678 14.283 367.24561 Muronic acid [M+H]+ C21H34O5 SKQHRBRVCRUFSX-MRTLOADZSA-N CC(=O)CCCCCCCCCCCCC[C@H]1OC(=O)C(=C)C1C(O)=O Organoheterocyclic compounds Lactones Gamma butyrolactones 0.703 11689.0321970567 2950.20774146678 4270.76088033886 4329.44403333697 1502.29660561336 2489.84129055247 104624.671964496 139233.657360852 129419.33062688 132681.655021686 111191.181675077 137122.196974533 3366.18913589884 10481.4412482762 6505.42313343121 13014.3643568589 9838.8054557723 8476.85513149919 15334.1116424647 19576.5157019514 2889.97250021532 19755.561189682 18081.4459892336 14798.0562610678 63323.2056681567 63574.5210652932 63323.1458981161
POS_5704 13.771 367.33447 26-Hydroxycholesterol [M-2H2O+H]+ C27H46O2 FYHRJWMENCALJY-CCDZVGGQSA-N CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives C15610 0.741 12559.6093694268 4879.12910661049 9182.27877909416 7981.30175528009 6002.47014957504 6703.84871976431 144764.699110599 144600.828602064 148676.828967365 132657.528791079 154762.83477172 133572.7919888 45841.138825072 57433.740351007 64982.0307383611 56154.4694033999 67443.1644275749 48257.3861554852 15827.9947163663 14538.6108214815 5310.93727879609 23116.6067879822 26057.2942595724 81826.4594772627 67923.2231438439 67935.7960390576 66597.7876040581
POS_5712 4.087 368.17636 Jacobine N-oxide [M+H]+ C18H25NO7 NKRQJWQYBNTAEV-SAJQNFQWSA-N C[C@@H]1C[C@@]2(O[C@H]2C)C(=O)O[C@@H]3CC[N]4(=O)CC=C(COC(=O)[C@]1(C)O)[C@H]34 Alkaloids and derivatives 0.769 16457.1777854248 9334.86032910974 18086.4187550344 22222.5020960831 20001.6062720477 19816.3636673675 230373.00036325 212344.430083483 216413.72546127 229169.827464498 222165.467268532 228702.290857467 160008.498726358 143412.5970938 158011.920935105 160367.432097351 137847.589009337 156586.095439989 26748.3408484242 25160.4765454583 26650.3065332336 25692.2794861259 26799.2303746621 27590.635490727 153113.598498785 148263.319142364 153113.520481264
POS_5736 3.506 369.11392 Dimethyl 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]butanedioate [M+H]+ C17H20O9 NKISQZKBGVJCKA-UHFFFAOYSA-N COC(=O)CC(OC(=O)C=CC1=CC(=C(O)C(=C1)OC)OC)C(=O)OC Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 0.73 2679.32237003701 3272.8864840659 9426.85584331072 9895.04568843468 2277.30313153426 2134.72087075156 99057.1483577252 97277.4289473214 87794.3098052189 99718.6989189223 100968.340289973 101692.405122085 1410.53949277111 1347.67959376365 1914.65626071562 1771.45485801249 1288.45971314726 843.783181987668 9878.36198407891 10213.0345732642 10603.1147472679 12264.1744139473 10647.2396233792 12043.6832861349 27475.4389110933 27764.0299439364 27475.4966226328
POS_5737 2.844 369.11526 (4-Hydroxy-3,5-dimethoxyphenyl)methyl-beta-D-glucopyranoside [M+Na]+ C15H22O9 VZSGMNVXQXYFPI-UHFFFAOYSA-N COC1=C(O)C(=CC(=C1)COC2OC(CO)C(O)C(O)C2O)OC Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.879 59061.8811405764 60957.5315629164 59634.4703977667 59878.0944384564 61279.8535419418 64340.0350954935 322882.310160967 316740.838220523 312908.975195823 316461.493737048 315417.899844562 306753.823632035 21395.2860007675 22056.8704072876 21564.1103204559 20576.5100632921 18173.2218940561 20398.3811985998 51413.4921829831 50034.3128446249 51754.8076299625 48013.0948151655 48364.1016276438 50833.0184844946 133440.208582066 131942.659599694 133009.999981963
POS_5745 4.914 369.13062 3-(3,4-Dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one [M+Na]+ C19H22O6 MQEOTHTYNCMSAN-UHFFFAOYSA-N COC1=CC(=C(C(=O)CCC2=CC=C(OC)C(=C2)OC)C(=C1)O)OC Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones 0.831 99847.6926334667 95439.8878233874 95846.5926840653 95604.9078030871 103251.021591661 99123.7448243897 7164.39715541082 8664.71782108382 10950.1809472633 8768.60949146109 7312.58557975714 9721.05907402259 3463.05649255634 3010.69831392916 2872.23857300533 3568.16013150103 2978.03826635741 3127.33481813444 4385.09511470585 3575.49939618996 3780.00208134391 3579.91463373528 4232.01202575656 4322.58858283629 18044.4657241554 19113.4065732731 18043.3587112081
POS_5758 6.071 369.2211 Hirsutine [M+H]+ C22H28N2O3 NMLUOJBSAYAYEM-GZRFBZBPSA-N CC[C@H]1CN2CCC3=C([C@H]2C[C@@H]1C(=COC)C(=O)OC)NC4=CC=CC=C34 0.827 1298.77034609778 1123.96629440372 1622.56216656556 613.978051263592 1507.84187625052 1557.85583218138 10158.7739911279 13422.1028809543 10046.4588659761 11185.0537058499 9126.49729158963 13147.9416629305 99843.9566461603 101731.498530976 86196.8139679825 94016.5141008233 98389.3749057989 105300.072178968 109095.446871896 115303.974118718 115675.084436094 117051.565211097 119416.676660368 121023.814026813 100250.615785441 99324.3863023666 100000.199134072
POS_577 2.892 146.05992 Indole-3-carboxaldehyde [M+H]+ C9H7NO OLNJUISKUQQNIM-UHFFFAOYSA-N O=CC1=C[NH]C2=C1C=CC=C2 Organoheterocyclic compounds Indoles and derivatives Indoles C08493 0.872 80875.7529257886 106417.856696649 82268.9628984414 87467.818584565 116377.834930189 120377.935440202 226961.378635996 218897.591086382 221567.886501731 187630.439537764 233707.3217651 241382.122805829 253229.971456602 246128.399138673 255939.363554295 251282.600135733 252544.015971824 256763.0297734 222142.449484364 229368.659684979 228153.629865678 240470.81529301 240172.091114939 254987.096918125 188822.740333496 189474.556675634 189470.152088751
POS_582 5.442 147.04202 Coumarin [M+H]+ ZYGHJZDHTFUPRJ-UHFFFAOYSA-N O=C1OC2=C(C=CC=C2)C=C1 Phenylpropanoids and polyketides Coumarins and derivatives C05851 0.785 4021.20281584172 2757.37916242241 3428.64846629842 1993.34708229342 1765.84339619963 3539.65057643201 113622.283702454 111456.054422313 112070.527417575 113216.004373299 116525.700438949 118345.03992357 22773.5666177638 23067.3404600233 24202.3620072178 24740.5932405843 25157.5691810776 25653.8405030231 15167.7617368093 13928.7947538782 14438.5829179167 14606.4964257291 15530.1464067109 16003.1967184631 34535.3881172131 33884.5602846631 33880.8929984894
POS_5891 11.651 372.31107 Tetradecanoylcarnitine [M+H]+ C21H41NO4 PSHXNVGSVNEJBD-LJQANCHMSA-N CCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C Lipids and lipid-like molecules Fatty Acyls Fatty acid esters 0.765 94574.8844532479 101295.470527257 119178.028674871 103293.583438881 94428.919299705 121256.328937626 16589.7052637984 16691.0057076241 16498.5690422255 10020.8255810788 16811.0183149272 19983.3742394138 84755.0752823081 76811.2763158703 85793.8452511317 75617.508082113 72969.4948891999 76290.530994047 181866.161035437 216428.339710551 207593.18764593 173117.281972873 205432.14985239 218998.728523176 85405.1765266941 88050.7851171425 86963.0000330608
POS_5906 7.408 373.19458 3,4-Dihydro-6,8-dihydroxy-3-(10-hydroxyundecyl)isocoumarin [M+Na]+ C20H30O5 YLEKEQNOOIMZQM-UHFFFAOYSA-N CC(O)CCCCCCCCCC1CC2=C(C(=CC(=C2)O)O)C(=O)O1 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 0.761 78234.3950715476 79507.138488351 79039.639082437 82053.5616075643 83170.3497699551 88167.1591121849 389453.011674231 392058.965124854 384476.307978501 398947.968425359 387214.399956611 404299.799926133 379367.66341307 390312.899246179 392012.807727496 400898.173900467 398471.137265824 389232.311337271 120064.40181795 132789.970773146 128211.115009434 116826.324280866 136750.219703097 142786.111180721 276166.971430414 269473.291636145 276159.344427452
POS_595 0.609 147.07605 Glutamine Analogue, 1 [M+H]+ C5H10N2O3 ZDXPYRJPNDTMRX-UHFFFAOYSA-N NC(CCC(N)=O)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.928 102282.587451956 104176.722485259 96761.3177428296 104646.37339272 109010.409289757 108849.082712319 581333.780454437 575302.19648392 599532.929744449 599554.557269746 582965.82464941 594946.614046654 964378.163956509 944340.921922868 922392.560213442 977396.904013562 908041.419540082 966352.011314748 602726.242992194 612814.625009153 629537.378737085 634677.58666156 603578.662876801 607569.117897809 580391.148610264 580389.465913346 584170.304957047
POS_5977 11.117 375.26562 5,5,9,13-tetramethyl-7-(phenylmethylidene)tetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-one [M+H]+ C27H34O GTBFQOGSRWBGDY-OLVXXURPNA-N O=C1C(=CC=2C=CC=CC2)CC3(C)C4CCC5(C=CC4(CCC3C1(C)C)C5)C 0.826 196901.67254272 189469.938792045 202176.357422898 276924.218319672 187983.533324635 221234.475834871 1069128.45868189 1062200.03349453 1093443.34741844 1101886.02191627 1144113.26023529 1182110.41093532 594506.135188467 541572.866804824 637306.973065951 529633.017810073 466255.157773125 629577.275954013 337281.687257241 285777.543259593 272482.334470574 260084.270952233 280036.498758129 282353.353379669 584163.11813139 613277.161537736 584320.215248775
POS_5981 11.169 375.28333 [5-(2-Hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate鑱 [M+Na]+ C22H40O3 NZKLGQRMNDHSPV-UHFFFAOYSA-N CC(CCOC(C)=O)CCC1C(C)(O)CCC2C(C)(C)CCCC12C Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.774 5202.9262520912 4965.73177700497 5189.53916479917 4692.18384266805 5509.73553749075 3293.8549556589 145730.286384535 151646.837320594 115694.468976818 97955.1797881139 131501.365445677 121115.705529177 14780.2577327501 14721.4418867806 17872.5035416043 19611.6212339425 23194.4216819516 21400.4239262094 7988.60501007822 13719.0270979418 13748.0489954203 14468.1832988866 13630.7164914518 16118.1924606155 20163.8018778143 16396.8956034678 16776.9944594472
POS_5992 7.687 376.25848 7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.04,12]dodecane-10',2''-oxepin]-8'-en-3-ol [M+H]+ C21H33N3O3 PVERDUFTDYLFAY-WXWVCVOLNA-N OC1CCC(OC21NC3=NC4(OC(C=CCC4)CC)CC5N3C(CC5)C2)C 0.905 129437.273419589 136568.030567139 137050.056887058 138319.414213043 142210.977265558 147369.692891356 80911.0904692217 78187.4871629034 87081.1894072159 78186.4936722917 84772.6767173002 83600.012277917 95893.3353949243 93816.3683696613 95188.137311549 92543.4355064408 92522.0144351674 94095.6505054308 95626.6437441765 95414.68270477 95375.3720840482 95749.7682485597 94926.4764989035 90164.0328021121 128353.479425662 128355.023929483 129269.706408066
POS_6002 2.952 377.14151 Propyl 2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside [M+Na]+ C14H26O10 YBKPQAJLYSMOBM-HCDYWNEASA-N CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.799 13030.9761652815 10762.5881459801 13815.0962649409 9760.50361003741 13453.6682216257 12675.0781218601 4484.09408599587 6557.67976769764 4722.82779936138 7082.93240293089 5951.52954337814 4912.01040757292 6104.2865233859 5982.24989418165 5124.97947081156 5634.03155466733 3203.6719781242 6791.19245828858 5331.57786148931 5787.81795790602 3736.8037761321 5338.99733979379 4815.29398092649 4685.48134415559 6381.44055406467 6691.73680451875 6384.20999130111
POS_6003 3.175 377.14276 Xanthohumol [M+Na]+ C21H22O5 ORXQGKIUCDPEAJ-YRNVUSSQSA-N COC1=CC(=C(CC=C(C)C)C(=C1C(=O)C=CC2=CC=C(O)C=C2)O)O Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones C16417 0.789 8789.06349353129 10018.8787980517 9029.15063245674 10731.3226097058 11076.4858197453 11851.6106050589 4991.63389225858 7845.61633660482 4809.23446139735 6261.18263448718 7201.06821408331 7896.91738331126 10160.7413641375 9608.69413552955 9701.74634317389 6021.70772781364 10262.7888017063 9645.64572686944 3783.21998854435 3317.8191422081 4102.38272154149 3597.37362001538 3372.03621353718 3764.16995130209 7330.93340379825 6160.29843013868 7329.58990670814
POS_6004 4.498 377.14368 Riboflavin [M+H]+ C17H20N4O6 AUNGANRZJHBGPY-SCRDCRAPSA-N CC1=C(C)C=C2N(CC(O)C(O)C(O)CO)C3=NC(=O)N=C(O)C3=NC2=C1 Organoheterocyclic compounds Pteridines and derivatives Alloxazines and isoalloxazines C00255 0.914 13844.4328655404 14986.1060360584 14769.829970075 15232.9972163414 15764.3546929717 17610.9102127653 203953.188770195 196206.436398741 203184.863041179 203258.518759237 212704.839661109 216694.788143874 203397.035181278 203878.144529092 202481.709393395 202689.306725556 210538.598261527 213092.931001763 84559.655725297 85180.9855790394 91403.1328052821 93569.0356117349 88462.5438348364 95657.8104092873 119648.660765927 118718.93331014 119152.999988208
POS_6025 13.177 377.28381 10'-Apo-beta-caroten-10'-al [M+H]+ C27H36O PJEHRCCPERVGEC-AMANCMKTSA-N O=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C 0.843 15809.4984173575 12670.6726309544 13976.5696421635 13143.1890768936 15319.283022057 10893.944603766 452345.872515499 437081.651665705 461835.13561233 444322.789709103 449236.274405361 449624.051923516 80505.969502219 84249.604167094 87295.6088939241 89789.0737088959 93654.7402473945 91510.9517929184 89315.5206661995 94881.1147743326 88215.90160927 80648.9926919198 93348.7122234233 96856.2957325901 196132.595246697 180098.124480508 196193.369471647
POS_6089 4.439 380.18073 Droperidol [M+H]+ C22H22FN3O2 RMEDXOLNCUSCGS-UHFFFAOYSA-N OC1=NC2=C(C=CC=C2)[N]1C3=CCN(CCCC(=O)C4=CC=C(F)C=C4)CC3 Organic oxygen compounds Organooxygen compounds Carbonyl compounds 0.743 28259.3487378764 28465.2727527503 28253.7274180738 27491.2620856399 31055.2629315045 30896.59348448 43519.3620544534 40667.8170896087 43122.3482257392 39667.5912639106 42445.3914929109 39328.0424126296 80812.555089215 77855.097769046 83624.7349025146 79895.4478194192 74658.3321726909 84495.5121578585 28330.3528165398 30353.4904869082 31602.5218451048 30293.3861262422 31362.9516181949 32316.0289308945 51103.7752412508 49933.5105385331 50540.9999852261
POS_6104 3.666 381.11398 3-[2-Methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid [M+Na]+ C16H22O9 VLHQGQCFFBCKMV-RSQMQNDGSA-N COC1=C(CCC(O)=O)C=CC=C1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.853 124767.933447075 112485.421244334 152150.100382754 535124.663766443 167344.273089666 611769.457852555 2147.24825744218 1571.98072034185 1487.88981152307 934.228476792393 1217.55608330924 1474.73324495158 52497.5652931477 14176.9399270082 12533.2459821205 48973.7033522639 14470.4692495275 43429.7328364143 11675.9821015879 10618.322041527 33887.8591650849 13918.3723382435 7040.93492007869 26703.1775281594 19721.7850313827 19296.8183272647 28181.5946185133
POS_6106 4.239 381.11472 Junipediol B 8-O-glucoside [M+Na]+ C16H22O9 YQZGDKAOATWZIG-YLHHEPAUSA-N OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC3=C(OCO3)C=C2 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.703 17244.4611237139 17500.8567180231 15390.444669149 16540.8953509015 17261.0628520012 17014.2723291269 10707.1821565046 12417.4819630255 12842.537249097 12562.9269785131 11863.9021590627 11666.4813138506 4088.48912312633 4051.14979706523 4446.21984144994 4265.81374406163 3372.75055137005 3858.46681664306 9232.69083795421 8304.90830043589 9207.70309058171 8666.4624836787 8052.13765790365 9202.38439503535 9380.3118003169 10084.3155814538 9379.12071160963
POS_6109 6.333 381.12991 Fumiquinazoline F [M+Na]+ C21H18N4O2 SUVZUTHVKIBYOH-KPZWWZAWSA-N C[C@@H]1NC(=O)[C@@H](CC2=C[NH]C3=CC=CC=C23)N4C(=O)C5=CC=CC=C5N=C14 Organoheterocyclic compounds Diazanaphthalenes Benzodiazines 0.73 18128.0383996806 18360.6618751649 18082.9120373237 19911.6494293478 21108.816691524 19935.9681494667 4453.23083943286 4303.10770187879 3916.37132550777 4784.00583791532 4763.31971417562 4499.43949329866 1503.40224054798 1914.7613880573 1898.92873027251 2003.34965675606 1058.35078516614 2418.07610613607 4992.1030815563 5634.31117121848 5584.08042906052 6128.32219890126 5295.89207761003 5963.4935206515 3941.94717249896 3626.43762299889 3789.99999587097
POS_6120 2.816 381.20718 4-Hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid [M+Na]+ C22H30O4 LSQRGMPMJOCLHX-GONBZBRSSA-N CC(C)=CCCC(C)=CCC(O)C(C)=CCC1=CC(=CC=C1O)C(O)=O Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.803 1471.70998878288 2393.606928814 4157.02211478728 1333.36924800502 2259.62341967369 1526.86303692485 11674.3360724622 10264.965670402 10367.1491831511 10319.1616188345 11774.1721713827 11531.9775923987 48112.2541243149 49346.9325712971 55120.0155160241 50554.0254980657 54143.944597105 47511.2440507595 4226.29639117297 4537.24352846877 5492.51543027025 4874.81676744142 4913.19591372583 4342.61123531731 18038.5200209418 18038.7069307941 18079.022757304
POS_6143 14.255 381.34933 6-{5a,11-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H,9H,9aH-cyclopenta[a]phenanthren-1-yl}-2,3-dimethylheptane [M+H]+ C28H44 RZLBBMDTYXMEEP-BBCOKDAQNA-N C=1C(=C2C(=C3C1C4CCCCC4(C)CC3)CCC2C(C)CCC(C)C(C)C)C 0.853 33977.2632459694 43774.8587441648 44508.0594317422 46451.8990927025 49395.3664641773 52543.6219108724 42144.0636746866 50789.0905190227 47368.8646383506 44220.8641263786 47644.7591448328 48383.5667604131 932305.48592816 695785.186111283 747788.875307179 680303.580285329 732586.68164239 694816.786771176 130552.9888612 155125.560066201 142861.386505011 149021.236587392 162287.303624432 145862.401732687 360890.816022998 335469.251747414 360693.740866513
POS_6172 5.195 383.13324 Junipediol A 8-glucoside [M+Na]+ C16H24O9 REHZVRNVHQFBAF-YLHHEPAUSA-N COC1=CC(=CC=C1O)C(CO)COC2OC(CO)C(O)C(O)C2O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.859 42799.9174674219 38064.1515039888 42250.4531325776 47053.8818295211 44936.801378538 49213.8444929163 16024.3351305995 12811.4672567923 14947.0428089481 11725.1227379776 17250.3742612067 27559.6571937441 6033.19478981047 6406.06944397811 5699.83431325845 5531.86777009353 6258.0871741731 5943.94177288902 6401.56774686284 6539.47297538576 5517.0315488821 5987.91182611423 6349.89630557187 6103.07986151893 18001.2148319291 18001.3403495534 17966.4716469026
POS_6175 5.793 383.14536 3-Methoxy-4-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]benzaldehyde [M+Na]+ C20H24O6 BOCUVDNZFZFUED-UHFFFAOYSA-N COC1=C(OC(C)CC2=CC(=C(OC)C(=C2)OC)OC)C=CC(=C1)C=O Benzenoids Benzene and substituted derivatives Phenylpropanes 0.781 180415.338627169 184989.915723552 178060.536180901 182749.507144008 191130.934804806 185436.905919288 46371.3554720825 47171.3887034111 45440.3005172859 46180.2119426244 48468.6783697855 46292.8699641807 25741.2853295196 25920.9858893881 25309.876029745 26118.8586005133 24709.7805718279 24748.5875717463 27848.0456234275 27413.4840473205 26895.684680013 27373.2731912173 27306.1280018121 27451.0577337971 49917.4205518206 48549.8941669766 49451.9999833032
POS_6176 6.003 383.14536 Loratadine [M+H]+ C22H23ClN2O2 JCCNYMKQOSZNPW-UHFFFAOYSA-N CCOC(=O)N1CCC(CC1)=C2C3=C(CCC4=C2N=CC=C4)C=C(Cl)C=C3 Organoheterocyclic compounds Benzocycloheptapyridines C06818 0.735 26249.6478518694 25085.3040316997 25939.9464698158 25507.695338887 25576.8169483119 27288.7368264387 35427.7146520878 34548.3707648782 38123.1988536454 35245.8761865487 36206.6848725587 37905.3581859379 19843.3028107014 18331.9107349348 19200.3513472988 18558.9857787978 18937.0194512424 19397.0880317612 14111.8060945383 13624.2596302241 13987.7094520992 14170.9111126182 13785.9749731841 14966.0597011564 18960.629432259 19667.4204021704 18959.5459309086
POS_6182 2.925 383.18698 Isocorynoxeine [M+H]+ C22H26N2O4 MUVGVMUWMAGNSY-VKCGGMIFSA-N CO/C=C(\\[C@H]1C[C@H]2[C@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OC 0.717 2429.12309073231 1464.55638252212 826.811500761452 651.815219889063 2645.5139766532 615.51212285616 635565.63208408 585670.388237975 626648.106671142 618867.73970921 664180.798612033 654523.089003905 41549.0989853579 38780.6668148132 37693.7998742785 37842.1369860385 39749.354072106 37926.5532836771 6887.59489198045 8086.37126306628 8178.37728190629 8375.29856975616 5203.82577759643 8427.51322326385 202060.248182016 209566.664609519 202069.283506841
POS_6183 2.594 383.18918 2-[1-(1H-Benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole [M+H]+ C24H22N4O FQFJIJMMCVBRBL-UHFFFAOYSA-N COC1=CC=CC=C1CC(CC2=NC3=CC=CC=C3[NH]2)C4=NC5=CC=CC=C5[NH]4 Organoheterocyclic compounds Benzimidazoles 0.709 165.498020980159 92.5659307666022 331.055552405089 586.184802098606 148.235651410161 464.160449542371 324585.383837893 336169.009923594 315068.328945255 346996.59019819 318612.892445616 351660.190246654 35316.1581761405 35067.7153224175 40410.5053619112 31693.9672230554 34819.5044545215 30667.1392087032 1586.94431307032 645.144759854141 585.525649654942 1744.05614776794 1860.57029516878 1058.32331149415 69226.999965313 67249.4272918207 70102.6925428571
POS_6192 10.375 383.2554 Apo-12'-capsorubinal [M+H]+ C25H34O3 MWEPRWWNHJVNMU-YGWWIANTNA-N O=CC(=CC=CC=C(C=CC=C(C=CC(=O)C1(C)CC(O)CC1(C)C)C)C)C 0.786 4954.99571441654 7739.72146136485 6801.08065666383 4775.23655499007 2707.37254413223 3420.31134748412 252847.546658079 206973.25561524 208242.365484317 251810.607495876 204310.599955984 220739.212778219 26982.0169017555 26865.9044057417 29510.5213122706 25952.8478407496 26395.212009411 26206.2013284728 17705.1671351104 20638.3311724265 19045.266849632 21853.0729644854 21804.2133757174 18887.5181196756 83294.9999720214 82195.5507184578 84395.1969552164
POS_6213 12.939 383.33066 Cholest-4,6-Dien-3-One [M+H]+ C27H42O XIWMRKFKSRYSIJ-GYKMGIIDSA-N CC(C)CCCC(C)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids 0.728 3416.68776156678 2931.43069010168 2405.80078187919 2435.41093362451 5123.94317696937 3218.79844479656 144288.691152071 139572.948492349 155455.890972565 93494.2921071878 108958.72205269 101612.462891748 20637.079965231 51617.9839446365 44026.8234238512 44152.2451645094 48320.4842757466 36743.2939818426 11010.1286061646 13930.6533287364 11952.8958711134 12007.1660710598 10880.3132594998 9890.86665753821 61136.7216853727 58070.274912889 61293.2251129328
POS_6216 13.182 383.36368 Campesterol [M+H-H2O]+ C28H48O SGNBVLSWZMBQTH-PODYLUTMSA-N CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids 0.702 26237.4676450265 34974.6897892813 5726.64930487671 36713.8534157487 34952.8305178689 3587.39179102418 43348.2069575283 41011.4222928781 40928.0816850934 38688.5227485747 42222.31712762 42891.7828931476 48356.6266143355 41900.782349554 13845.9001333469 23416.3045605113 51623.2637895982 44425.9187414016 20932.3080048704 22720.7231326504 31993.6011387556 17887.8364032136 21008.3919936913 20406.6355510139 28762.0999557645 28790.317533327 29692.8027708452
POS_6240 5.677 385.16199 THYROTROPIN RELEASING HORMONE [M+Na]+ C16H22N6O4 XNSAINXGIQZQOO-UHFFFAOYSA-N C1CC(C(=N)O)N(C1)C(=O)C(CC2=CN=CN2)N=C(C3CCC(=N3)O)O 0.727 175772.398336168 180014.356161067 176424.178072799 177085.830945149 185683.413222592 182749.189201761 105722.148366382 103299.492276656 100833.786456183 100070.850453398 99204.0272568457 92617.0660622118 28078.6344103738 32947.5595624069 34298.3331767392 32309.0457760174 31842.3587917388 27097.8896437406 54349.4200598484 56744.3950897671 55026.1295751169 55004.9200854615 54189.4420915618 58395.175969646 66032.5761562525 64036.0328839243 66030.2433714239
POS_6246 5.348 385.2186 Corynoxine [M+H]+ C22H28N2O4 DAXYUDFNWXHGBE-WMLLIFGASA-N CC[C@@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC)C4=CC=CC=C4NC3=O 0.791 1137.39667350943 277.026272251543 638.685927361379 589.663710353463 635.20771967671 454.047527933115 4303.94287528778 9496.99373864705 4221.9116125219 4641.7846501471 3754.48101533684 4156.03984746952 137711.333736511 158168.470508181 134743.371857181 169301.80710839 130423.544716509 133349.769785481 133593.820458559 135715.328395151 140790.195012835 137620.089932121 139301.433554026 137525.820247645 57000.4231110665 55587.6030728903 57003.1698025506
POS_6248 13.369 385.23288 Bufogenin [M+H]+ C24H32O4 ATLJNLYIJOCWJE-CWMZOUAVSA-N CC12CCC(O)CC1CCC3C2CCC4(C)C(CC5OC345)C6=COC(=O)C=C6 Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones 0.728 65536.6093988079 4850.23761211973 7465.35683859715 5911.10433497069 5152.98188484512 7184.97593639416 17686.2436942207 140690.127780217 133250.85122902 130841.288302069 135939.003284542 146038.021846742 8620.1391870696 50389.3746912132 51415.7454571596 52683.2378275513 50919.5369966738 52772.6900382045 67898.3771226386 13670.0500313907 13159.500511428 11182.6132045069 13820.0802773847 11327.6929962134 1898.99999604556 1745.13894971256 2036.11468194227
POS_6266 14.242 385.3432 Cholestenone [M+H]+ C27H44O NYOXRYYXRWJDKP-GYKMGIIDSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids C00599 0.842 9000.37985824602 15144.4382935807 10568.8154782462 10695.2011922607 9209.67096127855 12338.307386658 77409.1932320938 77671.776009543 74977.1859641119 61237.6084571883 72747.1947789915 78576.4102344885 221764.555005282 186718.464197452 176874.835948192 177589.922438709 218123.465494992 200078.136952023 153581.780333373 174507.580418292 157522.230354907 167424.044546243 169665.939895714 171367.125281285 124017.999932592 120236.542728252 125765.311115827
POS_6277 5.263 386.23038 (3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one [M+H]+ C23H31NO4 ZSVLMDBFFSSVAK-WJYWFEJASA-N CC1CCC2C(C)(C)C(O)CCC2(C)C13CC4=C(O3)C5=C(C=C4O)C(=NC5)O Organoheterocyclic compounds Isoindoles and derivatives Isoindolines 0.702 484.520734483078 868.074576920472 2020.52724223867 893.012871271934 704.427585777769 2098.99696696746 206595.218498502 192301.803261762 185389.227102875 189234.309543429 177430.900247754 170419.805431123 10440.2379913103 13257.0440175863 12349.1580898133 9699.17770725385 11277.0852137604 8372.42962415162 16588.1569593409 18661.6988058998 15916.7059686104 14460.966172693 11677.8346981533 10641.0141578909 68372.6465560254 33279.9325323408 68339.6075800171
POS_6299 13.774 387.24762 Bufalin [M+H]+ C24H34O4 QEEBRPGZBVVINN-NFFSADEVSA-N C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]3(CC[C@H]4C5=COC(=O)C=C5)O)C)O 0.775 56433.0301761657 25369.4364707647 25930.2000292246 23509.6979053769 20781.1249893484 23249.0093155854 158195.122388675 362031.815660109 213298.899291563 337431.664515654 335005.625279174 287524.043718471 75829.0865142401 86026.2899686785 111230.3268157 104421.014083758 105963.710752514 95545.4046089638 59607.0155420239 54174.618519784 55948.8666670975 83348.180782751 59861.1797627688 62995.1046624443 133919.758785135 138472.317480276 138340.083448302
POS_636 9.708 149.02303 Phthalic anhydride [M+H]+ C8H4O3 LGRFSURHDFAFJT-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=O)OC2=O 0.806 2550736.77275838 2429504.65688878 2966176.14322488 3094993.32913318 2525387.74334988 2656223.83105045 1870027.73410926 1450989.97728083 1842193.03171829 2003675.26572402 1996913.16435195 1899476.03913021 2439908.21972819 2412574.26280437 2589238.12830951 2437773.8477365 2731301.79452854 2167070.37716022 2510202.72832306 2181451.11278126 2091886.51122986 1995410.83096551 2457089.15400528 1983945.6931742 2159608.61768435 2161012.75657531 2261970.7633359
POS_638 10.112 149.05751 3,4-Dihydrocoumarin [M+H]+ C9H8O2 VMUXSMXIQBNMGZ-UHFFFAOYSA-N O=C1CCC2=C(O1)C=CC=C2 Phenylpropanoids and polyketides 3,4-dihydrocoumarins C02274 0.701 17812.6196600354 16163.5662201184 16745.0068717551 14527.9478126712 15500.3462862181 14561.7267833683 17082.0086395644 16964.1724572318 15827.3452468971 12342.1774298973 15405.5509679535 16984.2056085948 17470.0086267188 14980.0810609485 15191.4730193226 15137.2966914415 15976.6261164861 14639.961029034 15748.5424346019 15772.4295317674 13803.4705295209 16587.9024115653 13389.6109153751 12507.2655786562 16304.2506567915 18023.7936891724 16305.8254999151
POS_6402 12.482 391.28073 Dioctyl phthalate [M+H]+ C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N CCCCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCCCCC Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 0.944 117069.981645843 128412.514283592 131730.41317168 143707.133166038 101953.289748503 112102.4916665 131538.335777905 105091.974307041 106856.326287495 131673.103447954 86285.5039055683 144226.710818218 101605.101128906 112633.200794964 101876.659315095 116140.448313297 110012.68519561 119571.563070515 116622.093243714 134756.508942126 123817.569533963 119152.447506118 134555.160984878 110080.144139768 113453.726174301 107604.864339548 107450.872617006
POS_6447 11.574 393.27728 4,9,13-trimethyl-15-(2,6,6-trimethylcyclohex-1-en-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenoic acid [M+H]+ C27H36O2 VIAXZJZCXWZOOV-KSMLSKHQSA-N O=C(O)C=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C 0.747 5697.13392453926 2645.94153474072 335.78431238305 3233.67355343955 2636.13658246604 3032.89605490036 122665.393393575 121472.665825352 128593.94100072 127886.829464604 124750.573995737 137363.070030782 46021.5423644924 44598.1749588631 44351.0684137517 50504.3308115247 43515.0440780152 49107.3230882107 17269.4316479863 18736.7570000991 17981.4399018097 17504.6162455587 20325.0805958365 15969.580090515 49044.7762135818 52326.3896795983 52313.1351647086
POS_6475 4.357 394.19669 Glutamyl-valyl-phenylalanine [M+H]+ C19H27N3O6 FVGOGEGGQLNZGH-DZKIICNBSA-N CC(C)C(N=C(O)C(N)CCC(O)=O)C(O)=NC(CC1=CC=CC=C1)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.799 1279.12566285967 2302.92395056027 763.857500010329 2579.36673876674 1484.27627174169 1672.41115718724 30135.0096931835 33115.5474622919 35311.6382067247 35050.6446690345 37118.8859886881 41235.3257379855 69782.1293598392 50535.7624229749 53202.4373110132 34622.661848745 68049.9431800498 53936.9998558063 4124.20532011123 3089.59212371597 3876.35305550006 4362.79808558257 5130.58913033376 5805.31833591264 13988.3228629946 18845.3240121144 14034.0814946366
POS_6489 5.539 395.10727 Tangeretin [M+Na]+ C20H20O7 ULSUXBXHSYSGDT-UHFFFAOYSA-N COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(OC)C(=C3OC)OC)OC Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids C10190 0.813 995.603914784073 786.153761647852 899.137061748658 1638.58666281513 1333.94694412148 919.861612147149 19112.366796807 18784.0309188344 19199.2158566627 18714.8009297133 19914.0916080793 20331.1616236649 68687.5611607844 68604.4665607377 67805.4560899429 65495.3859944647 67493.0178128981 66181.3208599965 51152.199150122 51819.419688835 52328.4504197693 51192.6296613778 51429.8282713843 52972.7585433174 31349.4772339871 30295.0607513898 31347.6230032414
POS_6493 3.889 395.13202 Syringin [M+Na]+ C17H24O9 QJVXKWHHAMZTBY-GCPOEHJPSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C(=CC(=C1)C=CCO)OC Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.812 456717.041312424 473346.570892662 464239.00093095 482930.095664559 494064.468300219 501213.707702975 74619.6134282901 72251.4583101477 68257.8991260869 74822.9931426606 74689.940657708 118074.816565114 38491.3198535808 23337.4840237425 27814.2033529237 34265.5460346382 36539.8954666446 34572.0795735913 143016.292557602 137279.870153511 151341.374827709 156691.89295942 198506.492485617 204241.246367333 97227.1491233206 97228.4789617613 98372.8969052803
POS_6497 5.008 395.17758 Veraguensin [M+Na]+ C22H28O5 JLJAVUZBHSLLJL-GKHNXXNSSA-N COC1=C(OC)C=C(C=C1)[C@@H]2O[C@@H]([C@@H](C)[C@@H]2C)C3=CC(=C(OC)C=C3)OC Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans 0.77 544.906897257659 913.43002562763 1232.87287696177 4808.27757415311 996.831206186264 3714.8590518476 108432.278210193 99890.561727474 99819.6313520095 101961.211960103 101994.47669812 102113.750562935 9125.01293613082 9859.43176840209 10029.0986385123 9567.0895015294 8774.5171804104 9601.11855258476 3793.28984199596 3099.45976106466 3698.99384499706 3114.39377640085 1621.02506414019 3006.59602970065 44467.6251246722 44929.8518651338 44927.8294178092
POS_6523 13.951 395.36276 alpha-Spinasterol [M+H-H2O]+ JZVFJDZBLUFKCA-FXIAWGAOSA-N CC[C@H](\\C=C\\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives 0.776 69045.5620584473 47781.6023623883 45377.3672518354 39843.293430882 59849.8501863555 41548.4972887373 267371.15665467 249727.803083707 221339.711501001 198543.95425238 212909.319730633 209844.950308978 207260.372010402 242063.71832599 237578.403454505 212277.815069791 197314.649172868 211826.155652037 86557.4928593761 87244.4011955653 106291.17425538 141679.678406887 124268.019662841 137256.518430405 136643.050902198 134523.811879497 143815.533496705
POS_6532 11.423 395.36664 Fucosterol [M+H-H2O]+ OSELKOCHBMDKEJ-UHFFFAOYSA-N CC=C(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives 0.799 316393.313364894 20040.3607877644 30629.6824257297 30627.4757202885 25984.1148159741 10337.432399868 36143.7039064924 119524.499646782 124557.340118896 137220.132684335 126199.708890133 57627.1509493008 9099.23249576872 675021.089655764 566472.737935936 441907.506736441 465528.595965198 524187.925799923 111815.822525349 74379.5452231053 44683.8519031211 75125.1395753936 34910.8056634578 41716.0583795566 1286.99441220167 1358.56737588652 1382.93325019451
POS_6559 3.75 397.09094 3',5-Dihydroxy-3,4',5',7-tetramethoxyflavone [M+Na]+ C19H18O8 LLDTYMGZAXZDDU-UHFFFAOYSA-N COC1=CC(=C2C(=O)C(=C(OC2=C1)C3=CC(=C(OC)C(=C3)O)OC)OC)O Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 0.701 40783.0066909616 36414.7188334904 32411.9499512644 51137.3958391918 58113.992808786 57328.1794902636 1350.01162492034 1366.66276057327 974.721858013666 1890.55228381774 1198.16180592764 1995.41169368549 4721.89721153924 2316.39209723012 2879.22491384763 2664.01546064455 2190.85753687597 2520.8029394035 3380.67181916053 2778.5166685052 5306.47310177562 3671.44733441461 5732.66199621102 3562.40639935451 5226.69803049811 5539.59019078862 5226.17187900491
POS_6568 5.653 397.16281 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate [M+Na]+ C21H26O6 UWNADLMLMRTPFL-UHFFFAOYSA-N CC(=O)OC(CCCCC1=CC=C(O)C(=C1)O)CCC2=CC=C(O)C(=C2)O Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids 0.702 19623.2055650968 18193.4713748323 18201.5113999808 18275.8818145987 18258.9642056427 16639.4522922357 20167.5282311307 19917.1331678186 20883.9589038133 22550.0668311538 20432.3261686501 21103.3033803857 30954.6622185524 54215.0712789125 26337.7377276431 27652.6042211689 19481.0833110773 23290.1452542667 11311.3190309791 15962.8397258673 16391.3996947109 16215.7413511449 17205.5639003494 17302.5966762247 19018.4634531117 22202.9837652058 22151.2286234752
POS_6575 2.967 397.20392 Methylprednisolone [M+Na]+ C22H30O5 VHRSUDSXCMQTMA-PJHHCJLFSA-N C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14 Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 0.704 530.623981757009 773.030680327046 421.917578229765 3338.75472801112 3737.33774005832 3528.24940554691 14095.0590731354 6529.04680425556 7903.7452333393 6203.69304095414 10742.0196086512 9727.7647284685 70014.9332465975 67336.2538876736 62223.759586494 55562.9146512686 58643.499259693 56772.3489107887 1699.08720262405 3316.91101538977 1418.83583226175 3842.85511604235 2777.30202490413 3490.69691064037 28783.5030349641 31018.9852343696 28785.7520409384
POS_6598 13.008 397.34244 Vitamin D2 [M+H]+ C28H44O VERALBDTRFBBCN-UHFFFAOYSA-N CC1CC(CC(CC2CC(CC(C3=CC=C(C=C3)C(C(CC(CC(CC(CC(CC(CC(C4=CC=C1C=C4)C)C5=CC6=C(C=C5)OCCOCCOCCOCCOCCO6)C7=CC8=C(C=C7)OCCOCCOCCOCCOCCO8)C9=CC1=C(C=C9)OCCOCCOCCOCCOCCO1)C1=CC3=C(C=C1)OCCOCCOCCOCCOCCO3)C1=CC3=C(C=C1)OCCOCCOCCOCCOCCO3)C1=CC3=C(C=C1)OCCOCCOCCOCCOCCO3)C)C)C1=CC3=C(C=C1)OCC1(COCCOCCOCCOC4=C(C=C2C=C4)OCCO1)OCCOCCOCCOCCO3)C1=CC2=C(C=C1)OCCOCCOCCOCCOCCO2)C1=CC2=C(C=C1)OCCOCCOCCOCCOCCO2 0.77 12520.4696694471 7212.15055113944 5449.40329071396 5078.41434443493 7425.57816448556 10139.5926454991 111493.848918993 111462.920366506 136177.01004295 126468.756953293 128999.621321657 126841.194452624 184173.007994033 115189.373622809 108630.211242016 111246.317286971 114287.899549447 105228.974344358 42921.1095203792 85042.6598682795 45616.6848426981 89092.7028361839 43135.4189188492 42519.7952058242 93962.8020242903 88998.9314122512 93920.6975045802
POS_6603 13.56 397.37292 6-{9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}-3-ethyl-2-methylheptane [M+H]+ C29H48 ICCTZARHLGPHMT-AVTHQIONNA-N C1=CCCC2(C1=CCC3C2CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C 0.816 198066.178311687 23720.6354365995 71400.8544511937 73453.8250607542 27299.1876211757 83793.4158623821 1679939.01304415 2184605.08079138 2176887.77797201 2119697.00184857 2402756.46615227 1850551.42077632 1983665.18180064 1457662.34200894 1399164.71296722 1495296.14155211 1656440.45149806 1614133.90259035 348087.354087531 404372.884304551 323195.078054436 399877.109700266 376833.732765137 444490.376979676 2158008.44110167 2032955.02600472 2020365.32078781
POS_6632 4.939 399.14102 Ailanthone [M+Na]+ WBBVXGHSWZIJST-RLQYZCPESA-N CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]3OC(=O)C[C@H]4C(=C)[C@@H](O)[C@]5(O)OC[C@]34[C@@H]25 Lipids and lipid-like molecules Prenol lipids Terpene lactones 0.829 771453.709698013 875310.350402524 768948.926808598 856178.506961527 883587.064155017 942346.754946498 34497.5819222769 31589.9602229191 29358.2800389767 28149.3699639914 29226.7642400078 28372.9951435958 44815.7220972091 42163.5828692363 37053.6333665355 40820.6694604601 37544.4220368315 38215.7868665924 13159.6698954626 12386.564662419 11569.9183686624 10260.3030358267 10194.3910271296 8084.90825787553 130629.947619652 130893.091801072 168666.690641734
POS_6636 7.017 399.17398 8-Hydroxy-2,7,7,11,15-pentamethyl-5,12,16-trioxapentacyclo[9.8.0.0(2),.0,.0(1)(3),(1)]nonadec-13(18)-ene-3,17-dione [M+Na]+ C21H28O6 OYBHLUBLZHVTKK-UHFFFAOYSA-N CC1CC2=C(CC3C(C)(CCC4(O)C(C)(C)C5OC5C(=O)C34C)O2)C(=O)O1 Organoheterocyclic compounds Naphthopyrans 0.752 15719.8932174134 13264.246154799 17931.0936427445 14406.4554575667 17604.4923688053 14843.2928063023 6874.48058774978 5654.81007501149 5560.70931134303 2476.57130318456 4196.94093166919 5369.60634589802 5065.11165848218 5696.14881606487 5473.91827576689 5001.84963079734 6621.04066103507 5562.36267630081 13613.8016941808 12944.9586862786 12989.37946461 15571.3176173565 14976.2079152773 13557.4123136495 7950.99999807196 7848.87350289402 8006.71057098866
POS_6638 6.276 399.19049 11,12-Methylenedioxykopsinaline [M+H]+ C22H26N2O5 JVIKUDVTJCANPX-NBYDKTAJSA-N COC(=O)[C@]1(O)C[C@]23CCCN4CC[C@]5([C@H]24)C6=C(N[C@]15CC3)C7=C(OCO7)C=C6 Alkaloids and derivatives Aspidofractine alkaloids 0.791 5717.40946108162 5239.93691518539 5652.40369254087 4385.42573422727 6882.30789619967 6626.61600958055 90641.5654068888 85854.3134417823 88979.0349996186 94493.7014344026 92601.6257285276 82624.4422104807 1612.8464106701 1065.91598632219 1635.23226641649 1138.8273818704 1425.80076173541 1193.19500614601 3696.92733316517 5127.12776121809 3903.0896888773 4403.73941091788 4292.83725427482 4393.87111094082 33565.4943210269 33566.7025672524 32939.9618510077
POS_6662 14.001 399.3587 Fecosterol [M+H]+ C28H46O SLQKYSPHBZMASJ-QVQVRJIHNA-N OC1CCC2(C3=C(CCC2C1)C4CCC(C(C)CCC(=C)C(C)C)C4(C)CC3)C 0.74 19775.8690854941 4969.01480388392 3651.29872749488 8791.92947438967 16840.3970425681 2933.43978751877 27266.5355715818 16053.7658496648 24125.8699100509 17987.9068950374 37867.5656139307 21185.9900542394 212981.193013747 205489.054790005 200487.941592545 213071.728697947 202502.334744149 180367.323624347 90938.772810961 93983.9470158231 113252.444539349 95663.9105670633 104840.1837303 98836.8075773731 93139.3587203637 85849.0276930667 93085.4292829437
POS_669 0.806 150.0573 Methionine [M+H]+ C5H11NO2S FFEARJCKVFRZRR-UHFFFAOYSA-N CSCCC(N)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.914 23911.1743064483 22051.664938908 22831.6860997065 22112.724275889 22615.3871451083 23947.6404591 92508.3695017956 94359.6503644302 96732.2844986657 94780.3227567702 89137.6500890435 97610.9910779888 94399.6601000237 92131.4833745797 92394.0106864519 98334.1417413579 84935.7145655327 99263.8367225296 56826.0518604424 55780.1666074866 59075.7061678253 58672.5416653677 52935.578542865 59809.673901003 67308.9524748676 66491.387995754 66690.5398416069
POS_6690 5.204 401.15637 6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 2-methylbutanoate [M+Na]+ KZJNKSIORXDWKH-LUGOROIYSA-N 0.776 1786767.84712591 1780131.82650176 1679461.64996874 1873134.24213245 1893664.60385526 1926291.51105162 599939.161334039 529985.254839222 516130.911770279 540004.336488278 549407.507893104 605357.928030048 715330.341786445 810543.235968131 704752.653573496 628673.144732419 611111.723556802 635259.873920424 591223.832558977 583486.865638823 607124.13853795 613390.742125358 623002.911791669 605076.242614603 783115.463492005 780979.860049207 780978.722730152
POS_670 1.192 150.07513 3-Methyladenine [M+H]+ C6H7N5 FSASIHFSFGAIJM-UHFFFAOYSA-N C[N]1C=NC(=C2N=CN=C12)N Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 0.8 14977.984664701 36985.797019023 5228.5348303547 19778.1339705383 39216.5218921386 37519.4261934448 428745.659545896 452793.349866059 849684.406893262 619723.136655087 482093.309410285 500824.446076625 163268.700222835 42313.4181084616 116538.347197907 59212.0813626215 138868.882852197 100142.540942462 89921.8721840915 98756.5080894505 92054.0319303671 24415.7212120378 37532.9841961169 77602.1977541549 221061.872186885 222135.147663487 157763.818364266
POS_6718 12.916 401.33997 7-Ketocholesterol [M+H]+ C27H44O2 YIKKMWSQVKJCOP-ABXCMAEBSA-N CC(C)CCCC(C)C1CCC2C3C(CCC12C)C4(C)CCC(O)CC4=CC3=O Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids 0.749 17879.8433066307 10313.4645808757 13315.8338359168 14284.7789189809 11122.2506399435 15526.286202268 38162.710891369 49326.2441564643 56145.2104531692 52764.1558811887 57892.7780435888 59507.6564632222 13973.6055565586 21905.129902994 36015.9802218928 16348.8447571086 17922.5545087379 17603.5389041619 70099.4249812164 82416.7676084653 75108.975922357 76025.8840279629 77567.6761680167 79646.8951178092 50729.6646159753 50384.8622137476 51893.6383938769
POS_6760 13.38 403.24512 Telocinobufagin [M+H]+ C24H34O5 PBSOJKPTQWWJJD-ZBDZJSKLSA-N C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O 0.765 98225.7853627557 8083.66279340016 8558.84670268089 9551.86440291721 8043.11551736147 6668.5853480845 36651.2884359516 353342.39555867 338567.209453096 361552.760678574 375993.404157325 381889.246389978 14985.8738408649 81854.1842379138 79553.4497522619 95979.9176814227 99662.7684342202 103375.527103879 151277.91031422 28310.6592379255 28124.1864809309 33220.3888592187 30236.2130826317 34223.3741195641 2975.7529143563 2223.28407425592 2885.96853055848
POS_6808 4.203 405.16644 Osajin [M+H]+ C25H24O5 DCTLJGWMHPGCOS-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C3=CC=C(O)C=C3)C4=C1OC(C)(C)C=C4 Phenylpropanoids and polyketides Isoflavonoids Isoflavans C10511 0.736 17905.9034174085 10824.0200649009 12382.6066673235 20673.0402805891 18766.2915564853 17920.4415720898 93467.0073264023 95371.7407563065 96482.2265309481 93998.609919503 96543.9631099135 97394.1328813734 112243.934433594 112774.429922162 110732.929485916 113209.53656465 113121.975445154 117570.860173932 61772.7923893048 49153.2303520328 65013.4548270079 60437.7979862268 61794.2670806393 64924.7981532311 72733.356936314 71718.2438038359 72731.8507589274
POS_6811 4.841 405.17358 3-[(7S,8R)-5-Hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenylpropanoic acid [M-H2O+H]+ C25H26O6 CEJSYHIZUAMEQV-RFOFMGPBSA-N C[C@H]1OC2=C(C(=C3C=CC(C)(C)OC3=C2C(CC(O)=O)C4=CC=CC=C4)O)C(=O)[C@H]1C Organoheterocyclic compounds Benzopyrans 1-benzopyrans 0.741 563915.581457526 548087.869741339 549041.801740813 554594.31661606 566281.924319032 581685.479363445 249745.881131527 233367.117066691 235120.842012235 238138.61544687 225662.257852962 225326.8425114 985899.576018059 1008328.70280273 989010.79733037 954182.749977862 929151.922908641 955142.430067999 5629352.1967729 5441934.1882531 5539676.8685215 5433320.40652891 5278585.58263059 5475592.54592023 1035434.86997038 1017684.30663607 1035435.97780815
POS_6818 9.741 405.25687 6,7-Diketolithocholic acid [M+H]+ C24H36O5 FRIRHJVKXFYECW-ZTERCDMUSA-N C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4C(=O)C3=O Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives 0.805 1897.05385273351 5247.36790041474 1094.49666079979 1106.70469400305 1184.95157263621 1110.71172993467 29799.5827179449 34416.6637188143 32642.0995321811 41881.2041019146 36589.882246736 38955.4816177465 15286.1952859458 15606.4744957863 20346.0046269714 15030.7250865372 17821.2029595215 20503.2628982613 26783.1202774049 27999.6710263148 26917.3162364977 20780.4481094001 26628.9842855259 26288.1829359399 23127.9421402644 24365.4011995229 24365.6219518624
POS_6826 8.325 405.26303 3-Hydroxy-7,12-diketocholanoic acid [M+H]+ C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives 0.748 1297.04993381284 1279.33007516607 1115.08137568987 1378.40489605374 977.053016949943 1158.40844955898 331584.276118061 330797.515306409 330673.349788646 335295.833034127 345079.311989306 354866.613873573 5342.02620618559 6460.42254739675 5362.04256994708 6535.20744124211 6025.25349971828 5718.00821627435 2038.6102413013 2067.4102574884 2250.70926166538 1733.05723710083 3329.8192128721 2701.74189199279 80361.8074641836 78418.5594476934 80367.4315886433
POS_6866 3.122 407.09183 6,7-Dimethoxy-8-(beta-D-glucopyranosyloxy)-2H-1-benzopyran-2-one [M+Na]+ C17H20O10 MLOMRDQPPYHSAX-QSDFBURQSA-N COC1=CC2=C(OC(=O)C=C2)C(=C1OC)OC3OC(CO)C(O)C(O)C3O Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides 0.77 22912.6062512587 15367.1152986323 14550.1971311727 17348.2879259708 16594.6045308952 23806.3727423449 91221.9145626209 79732.6512729218 75237.6799668014 81671.2297033664 76895.4964571854 56822.5464132054 11249.1986637608 14232.3877175768 10727.0570492548 13405.2950117964 12126.919282762 13122.6328991623 11278.0550249381 23336.1557673637 11822.7076965323 11997.294662303 11047.1468671173 12967.116605641 37660.5379311858 36482.2777964042 37664.0751430978
POS_689 6.116 151.11038 Perillene [M+H]+ C10H14O XNGKCOFXDHYSGR-UHFFFAOYSA-N CC(=CCCC1=COC=C1)C 0.731 22416.8045500969 23097.807633536 23842.8509041826 21633.4249058786 21300.4054414009 23819.1039848642 81184.7914225601 82661.8059644765 89138.7558959729 89251.4524277814 90282.2430226515 97012.4929492787 18636.2952373093 29398.3892109293 10589.930254726 20487.5963729246 31781.2837114888 32154.0102173137 24067.5141612247 23246.1924366017 28010.0543230679 28065.8191141335 29764.9467772612 24854.0177849355 36970.2842165523 37006.2613670163 33028.6317283696
POS_6904 12.406 407.31509 Methyl 4-[(3R,5R,10S,12S,13R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate [M+H]+ C25H42O4 ZHUOOEGSSFNTNP-HWAYZWBCSA-N COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives 0.86 1190.29923120615 5587.85361378184 1993.19008089032 3062.89434384037 5067.36234235583 3648.41459037562 55771.061974666 52919.9156686921 56333.4543069486 50900.5597210731 61272.3422771702 48164.0346132106 54423.7673316038 58621.8713139868 60932.706432161 58763.5768460951 68431.4180623643 66914.6775859651 200690.903469574 188660.755754017 181131.115849083 181134.971809163 168588.436824199 186528.064405368 60143.3588069689 60144.1700364179 61074.6517522904
POS_6930 3.492 409.10928 Khelloside [M+H]+ C19H20O10 SJRACCTZSAUMGO-WIMVFMHDSA-N COC1=C2C=COC2=CC3=C1C(=O)C=C(COC4OC(CO)C(O)C(O)C4O)O3 Organoheterocyclic compounds Benzopyrans 1-benzopyrans 0.88 155962.389156545 154684.571945984 152868.288610683 156779.288460166 156026.711897819 154176.827933236 716005.593231754 683474.316693602 720498.296552135 714689.025246435 682622.627418847 669591.81115718 67710.6077264093 70639.7706769168 67876.0914021909 63741.8244716064 67203.7730244495 62662.7823852137 99757.4561113025 101683.071970595 102008.26608485 101209.821225283 95049.9451906398 100889.737571679 310919.101958691 310920.265506944 308797.519508258
POS_6945 5.312 409.17407 4-[4-(beta-D-Glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-3-buten-2-one [M+Na]+ C19H30O8 OSUSRWMGHUUXBY-OHWUEDFNSA-N CC(=O)[CH]=[C]=[C]1C(C)(C)CC(CC1(C)O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.798 2345.06254643888 1010.23208599221 1116.30622069119 985.226666426184 1498.16135543594 1018.7350329805 41828.8841139137 39339.0492589368 47596.0491998022 45444.6961459279 49465.8567778358 48311.2312831708 5491.47384712277 2506.21253691981 2240.05218055304 6481.17074239473 5813.53214637654 7188.77824153926 16885.0195134763 16568.0920652514 16103.9633817712 16030.1256852893 15168.0093836292 17137.6979294096 28234.208270772 26054.295133761 28234.2314901696
POS_6956 7.659 409.21899 2-[5-[2-[2-[5-(2-Hydroxypropyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic acid [M+Na]+ C20H34O7 VIHRKOVEWCGJQP-UHFFFAOYSA-N CC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives 0.746 735.441083691228 1811.06710980234 1639.06204003978 1705.96649243409 1328.58356480518 650.954336704367 40051.6466910821 36856.5463496838 34723.1578588009 37602.6627175458 39393.8734362236 38950.9464543102 3393.30640166038 4131.89675742283 3516.67938201497 3733.29328298379 3811.12358090268 3617.21675579438 4411.87297218471 4312.25691755007 4342.23167505566 4105.111269866 4172.66188765812 4305.54285202436 16092.1119254922 16095.4481758151 16485.4438186649
POS_6968 10.882 409.27136 4-[10-(5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)undeca-1,3,5,7,9-pentaen-1-yl]-2,4,5-trimethylcyclopent-2-en-1-one [M+H]+ C27H36O3 AWKOIWWVZPOTLM-OHCNXAEMNA-N O=C1C(=CC(C=CC=CC=CC=CC=C(C)C2OC(C)C(O)(C=C2C)C)(C)C1C)C 0.8 6868.96441176121 3933.88174185102 2635.34730317347 2581.35144507077 3465.03664173026 3414.32879834917 639996.751297918 631039.325573428 674897.476543997 698668.861853222 644893.475309314 658237.073640305 97113.8356704786 105366.389559345 104780.345775118 98902.9900798968 94571.0998256127 98007.0954999843 25500.2445571556 27895.6759728907 28055.6251741879 37444.2354204215 26037.9256768291 28313.5931441777 163207.336865661 163035.75297332 166667.885188158
POS_6987 14.328 409.37875 Euphol [M+H-H2O]+ CAHGCLMLTWQZNJ-UHFFFAOYSA-N C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0.823 216136.19666726 122615.272354056 119683.65163209 117733.817894972 120211.808082921 116852.675393491 743810.277089739 928786.026680886 928264.54165733 938755.333480753 927883.132317117 957766.128257795 495465.097243541 674746.680403863 434871.266616404 388119.880195237 382908.685830755 374137.727035499 192998.471417981 73328.7015021949 75903.2263643351 128304.987627735 127877.969003854 81470.5986150785 467438.295941801 478140.132174046 472703.000131888
POS_7003 4.022 411.1246 Geniposide [M+H]+ C17H24O10 IBFYXTRXDNAPMM-VDNSNXDHSA-N COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0.83 124979.347853936 92223.699219007 92640.088536986 131258.810226244 136994.671507876 142024.216198495 264590.93179267 264952.717681235 251217.822074463 256932.220816547 254819.796722666 255805.874368643 50481.1982056581 49408.1342502345 49671.1759373166 50333.8986125705 51100.6569184237 49980.5421997416 99261.1517617558 104379.548808552 105922.210813044 106126.306399709 100392.474507474 107751.462033276 148089.660213293 142542.104708315 148106.264783508
POS_7005 3.905 411.15753 2-[(2Z)-5-(Hexopyranosyloxy)-2-penten-1-yl]-3-oxo-, (1R,2R)-cyclopentaneacetic acid [M+Na]+ C18H28O9 JFDNMLUPLXZXGV-YAYCWVCRSA-N OCC1OC(OCC\\C=C/C[C@@H]2[C@H](CCC2=O)CC(O)=O)C(O)C(O)C1O Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 0.833 37719.2026192013 37489.396814115 36259.1066156095 37722.1794313181 38451.0915118756 38033.5957437175 26305.8664212296 9919.09641772525 11876.2831546823 9313.55903065576 31518.0152009653 13697.035537106 54823.2042276357 53000.2345504573 52672.231926588 52449.8766732407 53226.3537443278 44086.6269236076 114791.120876137 114608.666176265 118578.519826781 120255.341151888 120377.472119029 121016.797778539 56049.7576784584 56050.9457167957 53074.2940952342
POS_7006 4.068 411.1608 Isoapetalic acid [M+Na]+ C22H28O6 JZWLSXINEVHWEP-UHFFFAOYSA-N CCCC(CC(O)=O)C1=C2OC(C)C(C)C(=O)C2=C(O)C3=C1OC(C)(C)C=C3 Organoheterocyclic compounds Benzopyrans 1-benzopyrans 0.863 91869.9360751809 93413.0741565827 91069.0760233104 88779.3735529166 93245.4349370217 92488.080809818 17553.7669604986 17487.1537625589 17462.2720334191 25946.768342955 15360.5654877004 17804.9444237248 6995.58851217572 5258.062100334 5409.68604024917 5733.52733102675 5691.05041909025 5124.8000935492 21405.6374420156 25016.320863401 51387.4803522638 28975.7816684901 29051.141029073 66352.0372583721 26351.036709025 26435.8177994805 17257.7339064235
POS_7009 4.768 411.19513 4-[3-(Beta-D-glucopyranosyloxy)-4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2-butanone [M+Na]+ C19H32O8 JVIDANAJZDBKRL-FJUMDGKUSA-N CC(=O)CCC1=C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)CC1(C)C Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.768 10094.3106727732 9067.27323895702 9560.87104881841 10957.205789691 10995.027428957 10435.1061117601 17570.1995597394 21150.1663302833 17444.9195130065 19631.4367404276 19259.2176995762 21020.1683411984 5725.55250616014 9485.7005335603 5559.32410450919 6432.71465715292 7918.80997944851 9877.40164277595 11149.4939024992 11100.7416091847 11937.0316998192 12042.1326234394 10791.8157203194 12204.1189293389 13673.3593278875 13376.4316083437 13375.9208315085
POS_7010 5.729 411.19705 gamma-Tocotrienol [M+H]+ C28H42O2 OTXNTMVVOOBZCV-WAZJVIJMSA-N CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCC2=CC(=C(C)C(=C2O1)C)O Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids C14155 0.888 1771.59833273247 1768.98614502633 2056.81647963057 2584.8994757801 1585.24353265102 976.550853002371 410982.320818289 411523.538943906 401859.376792762 400922.091749963 365511.169403413 414969.95818358 149061.271206451 151903.118161873 148331.745176549 150515.788115873 150484.99891125 150767.835554255 9163.68346890563 8230.59990475347 9473.80005467315 15595.7929817275 10332.3551247788 8642.54461800925 124156.333143215 122138.663689534 123204.999974691
POS_7019 5.146 411.22104 Risperidone [M+H]+ C23H27FN4O2 RAPZEAPATHNIPO-UHFFFAOYSA-N CC1=C(CCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)C(=O)N5CCCCC5=N1 Organoheterocyclic compounds Pyridopyrimidines C06861 0.707 8924.41975169448 8497.95707302979 6969.61929014577 7145.98390247383 7105.36772626996 7076.89163102862 3998.64163089997 6792.71614351516 8651.06397735527 8771.35108937472 6416.47877009685 4761.74242344642 82445.0830138567 83894.4750130972 81485.9502464211 82155.6019728144 82047.4863206524 84220.2917927393 10309.127293347 9503.17171247396 10001.3482907925 12012.9809188279 9826.59209929907 10657.2873101777 29423.0128750994 28880.3178144331 29421.529172073
POS_7027 13.732 411.35922 (3beta)-28-Norlup-20(29)-ene-3,17-diol [M+H-H2O]+ C29H46O QMYGTTSPVRKRJP-UUORKCOBNA-N OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(O)CCC43C)C1(C)C 0.705 9216.93383310369 9664.37898893882 2797.7402197844 19806.5746021629 9626.59028576736 17233.6283678382 197935.94625318 228935.945741134 230320.816980925 208511.995657682 225057.88371781 200645.131965583 92990.8691428432 99869.2650110489 96725.7742576403 93756.72246671 109741.179027852 94862.5709516376 15033.9065993591 11113.0843927573 9387.0515733524 17724.2833216155 15295.1128034158 11788.4352458839 68593.6936048696 64918.8307230296 64797.7194004545
POS_7033 12.728 411.36044 STIGMASTA-4,22-DIEN-3-ONE [M+H]+ C29H46O MKGZDUKUQPPHFM-LPJPOILFSA-N O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C=CC(CC)C(C)C)C)C2(C)CC1 0.741 19820.6042410722 17085.2792692269 20056.7748628877 22378.0583503482 18697.8108072729 16294.5868436627 922635.822760588 1070849.75935397 1144448.56354042 1043410.03146349 1074748.47516625 1173789.10254545 141680.663407949 208823.641786859 227205.001950129 215071.474851156 192637.114259991 211479.467799601 40655.5248317307 46645.9598374004 42686.1565143989 45878.0668524006 44918.324313691 43103.2837953155 290944.161884801 297458.057853227 290955.775951843
POS_7039 13.543 411.39667 Squalene [M+H]+ C30H50 YYGNTYWPHWGJRM-AAJYLUCBSA-N CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(C)\\CC\\C=C(C)\\CCC=C(C)C Lipids and lipid-like molecules Prenol lipids Triterpenoids 0.826 52625.4672804027 104791.992152019 96702.9947496783 166596.628857926 99718.9273361161 163460.151170603 3156.95404992688 1530.13557361973 2442.77189785748 5465.81992609132 6833.60856309366 6065.37780245038 116398.937954047 15325.9851064397 15237.2365576159 17144.7126305001 15454.4744172307 10011.4584308174 38028.1282289954 14781.2937339657 12934.8501404134 7009.47760504012 15020.277723527 13563.6679833628 6530.38031880312 6856.30725019099 4005.87235490277
POS_7056 6.333 413.12067 2,3,4,9,10-Pentamethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-ol [M+Na]+ C20H22O8 YBVIOLRRXMAGAE-UHFFFAOYSA-N COC1=C(OC)C(=C2OCC3C(OC4=C3C=C(O)C(=C4OC)OC)C2=C1)OC Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids 0.794 57301.7211141735 57898.9216347889 54011.7998975134 60181.8974668098 62893.3911211053 64713.4864970507 740.581136865751 974.995464996669 580.248844845228 2787.13566630528 2681.9359684125 2609.33443475978 242823.967273039 251673.586001771 241853.381898348 242414.154041949 240757.826533923 240757.81963424 75421.1529915593 75812.9829668366 77554.5129660822 78322.6727021744 75353.1561607739 78135.8351033456 113845.529358669 113844.032157765 116546.120252521
POS_7059 3.117 413.13889 N6-Carbamoyl-L-threonyladenosine [M+H]+ C15H20N6O8 UNUYMBPXEFMLNW-DWVDDHQFSA-N C[C@@H](O)[C@H](NC(=O)NC1=NC=NC2=C1N=C[N]2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(O)=O Nucleosides, nucleotides, and analogues Purine nucleosides 0.799 3660.50540666498 3312.74657492445 9237.07799365626 3449.41473294584 3182.31348208669 3844.96638038143 47518.8187363841 48197.7949232925 45691.3689481062 47504.4258126522 49609.1539171772 53430.5191404202 31686.2501130714 45347.4651539516 45894.1868302927 43776.5233598453 32051.2605309617 43766.6597008827 19669.3237014544 20227.8661905655 20855.2268319471 22662.1184163415 22751.3949458261 22287.573151548 35204.2158127422 34527.178169792 34526.351361887
POS_7070 7.784 413.17862 Erysubin F [M+Na]+ C25H26O4 YBJJPNXZVZRDIU-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC(=C1)C2=COC3=C(CC=C(C)C)C(=CC=C3C2=O)O Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes 0.788 18209.4542705252 21444.0305287209 21075.1487391021 16463.7325824162 19658.5937965846 21575.8676602285 17168.7497450966 15626.0503504579 15908.5285868591 12796.2848060192 17615.8183035713 14157.9320402661 18917.1635514463 17269.3886537307 17902.6901317034 18587.7991888848 11328.0870135227 16143.2347341752 16041.1652710715 15217.3329506947 19120.024544125 21063.1299417778 23104.714878852 18835.5218127403 12687.9899083276 13398.0026035991 12692.313997989
POS_7076 5.898 413.21429 Gardneramine [M+H]+ C23H28N2O5 RIMDDIPKIZTBHU-KPDHXFAYSA-N COC\\C=C1/CN2[C@H]3CC45C2C[C@H]1[C@@H]3COC4=NC6=C5C(=C(OC)C=C6OC)OC Organoheterocyclic compounds Indoles and derivatives Indoles 0.802 2131.17004432225 1585.78113617653 2016.21817416672 1179.6309387478 1588.37032090094 3112.19290477552 58563.0236963646 59009.5333791229 59382.8030960259 58700.3916660161 61474.6840951089 63084.2898469626 11527.6403743893 11608.7287636317 10651.0475971573 12381.2160642773 10954.3604185321 12640.933925551 19826.2133442306 19773.0037590479 21196.587333539 20428.0389731459 18425.9993231676 20582.9872674772 28819.9441383246 26780.6309967505 28829.9863573665
POS_7079 12.482 413.26425 2-Acetoxy-4-pentadecylbenzoic acid [M+Na]+ C24H38O4 FMPIFABORGZGFA-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1=CC=C(C(O)=O)C(=C1)OC(C)=O Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives 0.836 96080.7290010661 111377.797949405 117223.953855049 118772.068853073 121056.510398537 59880.4530189119 100762.894536164 91215.9699876055 107025.163870615 93811.3518362834 94232.4688461154 104683.816088427 66519.7394281866 90622.2156273667 92548.9365149198 102521.593046289 108973.590078412 109580.0969978 72849.6454058213 91842.2509580064 90675.8877162201 98689.455038363 104717.032246625 111864.420955115 120467.858657366 104169.282190724 120508.018492293
POS_708 1.062 152.05505 Guanine [M+H]+ C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N OC1=NC(=N)NC2=C1N=C[NH]2 Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 0.853 71101.7056775628 81926.0053499456 109229.229097992 112564.794518207 116482.602011492 99254.9029118719 181954.579491904 161211.461941963 156709.103260603 156767.411631707 165360.075497065 157450.913492209 17692.3177301371 30447.7537735839 37367.9062441708 25655.2772720299 50163.4974386887 26347.9695345342 29647.6790965533 28134.968266329 52689.0651374371 40336.2831062177 48577.3831594373 37574.1550961841 44681.2640326892 44682.3371258704 47399.0150365315
POS_7091 13.551 413.37378 Stigmasterol [M+H]+ C29H48O HCXVJBMSMIARIN-PHZDYDNGSA-N CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives 0.701 10970.7123029275 5213.61131011111 7105.59809539 10581.3887607825 3694.99197455546 11809.1547218202 59791.8035132141 73126.0373848623 67204.1458910235 67111.0206520947 76982.5604505917 64520.9794038912 187372.814987919 131544.901529307 124685.879250886 125256.731844315 106945.68777493 105110.610280291 29002.4412920765 32134.2111770676 34608.5038034351 41853.9787222557 35984.8262251081 40406.1472307583 70352.4448930605 67716.1056871333 67380.768294921
POS_712 1.37 152.06918 Acetaminophen [M+H]+ C8H9NO2 RZVAJINKPMORJF-UHFFFAOYSA-N CC(O)=NC1=CC=C(O)C=C1 Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids C06804 0.767 142261.751522602 135571.76246546 78056.1986355725 147381.536458788 152689.857079308 163120.963631827 870289.44434284 768761.106578449 818424.401862302 796569.545629412 794210.64760325 823543.059665877 343444.797502758 334707.31594609 290358.929372938 319890.589952799 371620.614809333 274511.865554685 288818.354396965 309371.725878322 306516.89435121 295221.732566096 304236.243449914 306076.747878147 382196.968477092 367440.569560462 380550.732635945
POS_7125 5.088 415.13528 [(5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate [M+Na]+ C20H24O8 FZALQGCQQJLGKE-ZBUWNZDNSA-N COC(=O)C(=C)C1C(O)C2C(=C)C(=O)OCC2(CC1OC(=O)C(=C)CO)C=C Lipids and lipid-like molecules Prenol lipids Terpene lactones 0.812 94340.1277643993 92355.4840183441 92984.0057456305 93919.0456653994 95777.8369693271 95401.1081910215 90230.9837775261 86697.8098888664 87394.2736725508 92076.9056356437 82941.5803672768 86379.0902465475 429862.784934974 426339.95706466 422649.839575708 423819.918141098 424780.22725007 427525.538953699 440794.434735452 445068.435028775 453325.07170969 443767.192022184 462526.960503865 452373.937750494 202954.099719659 202955.879889664 201094.495073564
POS_7137 8.23 415.20947 (1S,2R,4aR,8aR)-1-Acetoxy-7-isopropylidene-1,4a-dimethyl-6-oxodecahydro-2-naphthalenyl 2,3-dimethyl-2-oxiranecarboxylate [M+Na]+ C22H32O6 APZBLWQCTHVAMR-XRZTVBGOSA-N CC1OC1(C)C(=O)O[C@@H]2CC[C@]3(C)CC(=O)C(C[C@H]3[C@]2(C)OC(C)=O)=C(C)C Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.817 26151.7578778378 25462.2491782586 25983.9158853083 27252.8671545407 26194.0185702526 27302.5356538587 19098.2276991251 19587.8507273741 18684.6664860357 17857.5807833233 19992.7831942358 19853.4333551765 35693.1161029449 34762.1524935348 35120.3684653167 35803.271453013 35881.299390044 36377.016914471 30351.8647168406 30257.1486143103 31752.3439332364 30825.119786147 30276.7404582017 32077.0147706702 25922.893166923 25922.9158564501 25961.4290425583
POS_7139 8.567 415.21213 6-[3-[(3,4-Dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole [M-H2O+H]+ C24H32O7 RCFGIEPQSDGMJJ-UHFFFAOYSA-N COCC(CC1=CC=C(OC)C(=C1)OC)C(COC)CC2=CC(=C3OCOC3=C2)OC Lignans, neolignans and related compounds Dibenzylbutane lignans 0.907 7271277.66432291 7277994.36854924 7094766.866737 7853137.36600543 7749545.36526447 7584828.6593415 5425300.32682981 5786694.54454939 5479558.51341711 5517924.52330057 5888713.65105237 5945607.67255835 10347960.4001823 9989654.01709242 9707708.63086258 9674599.41752725 10202224.7464511 10025778.4235808 9100352.45801025 9571112.98473324 9970997.66196046 10013546.1568963 9740604.52158751 9378988.37860532 7453860.79006028 7454053.04621837 7498559.86910412
POS_7148 11.814 415.29874 3-Hydroxy-8'-apo-epsilon-caroten-8'-al [M+H-H2O]+ C30H40O2 SPBPMWXNKPPVSX-LHMJRBLPNA-N O=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1C(=CC(O)CC1(C)C)C)C)C)C)C 0.708 757.272796609823 420.347113631077 347.12817039009 295.242684319064 240.714677563373 175.237578657202 81708.9264098411 90126.3525302345 103441.688105764 93485.1015266035 89427.0299991243 93235.3831374021 20717.7274552229 23031.3865326282 21541.3682021764 22699.531916601 20331.8494286627 22905.7482291219 8828.14671168878 9566.43233680645 7508.20094458859 7503.67555762828 9904.87506237029 9492.1447098233 30765.1538991634 28471.4148567534 30771.298828099
POS_7152 14.579 415.35486 2,3-dimethyl-5-(3,7,11,15-tetramethylhexadec-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione [M+H]+ C28H46O2 ZPVFWTSVFVOTQH-HRDITHNBNA-N O=C1C=C(C(=O)C(=C1C)C)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C 0.765 10258.3328356494 280.624145990776 4353.1842607567 6257.19585126231 1855.39709638388 1273.97643694711 1565.9037547971 606.334923385529 627.869173814238 1530.80521382736 754.786578488589 750.398979442658 3436.69202715052 3212.71264101242 338.23120955373 1939.31659714923 370.14799287068 5567.58337841234 44139.9147964207 36847.8410897374 26468.7524775803 17465.5766210606 19979.5715856173 23434.0067296199 3635.02334538452 5419.22179574583 7851.01862433076
POS_7182 10.919 416.35355 Tomatidin [M+H]+ C27H45NO2 XYNPYHXGMWJBLV-PUHUBZITSA-N C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 0.731 5970.36813525647 5539.13046534545 5697.42369452538 5561.50695775168 5476.80391491724 5988.2295049821 3885.84843816394 2748.09495252277 2810.57823221113 3329.02770922334 3330.09752426368 3135.9130862245 3892.29085661203 4723.93606674865 4824.26594613142 4353.41799735923 4572.12463454219 4712.65164839322 4371.94422883389 5300.66082769009 5566.21404000787 5384.5139368114 5796.16283979957 6490.98694375647 4494.01011288129 4495.00080096049 4430.43842029459
POS_7196 4.727 417.17337 (Z)-3-Hexenylvicianoside [M+Na]+ C17H30O10 NVTNXPADRDASMP-BHELATFJSA-N CC\\C=C/CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 0.81 19322.6888140626 20308.8463297011 20185.757374016 21428.9064577441 20712.2335166859 20967.2909413888 68734.5700007854 69301.808173808 61790.4894635064 67362.2828279835 69764.1953947563 69766.5544161033 84987.5111664825 82991.4536249016 80677.8728406304 76763.9740890466 77295.4069949673 79982.1311328693 21001.6551763038 22881.504095231 21730.9852649306 24822.4565217562 22488.3326552348 22129.9031319033 55890.0000054477 56192.9415937345 55741.6585567968
POS_7258 13.234 419.31476 Hexadecyl ferulate [M+H]+ C26H42O4 ZISDTRGMDDVTKY-CZIZESTLSA-N CCCCCCCCCCCCCCCCOC(=O)\\C=C\\C1=CC(=C(O)C=C1)OC Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 0.833 25922.914802476 23617.0885189346 25381.0441243417 21292.931675495 26410.0605417596 23193.0425663128 28889.4373913875 19067.0522238001 11958.5305681792 5453.28915261771 28979.9234546934 10674.3728498113 826023.675864739 853144.29674605 856345.313796734 840447.081664449 909455.578574135 868985.272322066 40238.2375818735 83171.0126819944 38953.7004996843 35250.6657750645 36227.9711513285 39389.7647148239 214420.999863767 210232.27146975 220458.825457834
POS_726 4.444 153.05214 Vanillin [M+H]+ C8H8O3 MWOOGOJBHIARFG-UHFFFAOYSA-N COC1=CC(=CC=C1O)C=O Benzenoids Phenols Methoxyphenols C00755 0.748 10551.3361992568 12715.2309717183 14281.6599959965 10940.712358998 12352.1767826589 14187.7633210921 45463.727852864 49708.2316510393 48376.0501823137 51636.5492447596 51383.8231265573 51516.5169778261 20920.7036033922 18689.0488392741 18759.7862588579 19505.8851213571 17466.1597477212 18225.0969181417 13177.9605983289 11797.0406110671 14494.9315708236 13852.4531965773 12723.9173345259 14469.7962164715 25692.1189974058 26233.9657951139 26231.6221480028
POS_7269 4.325 420.18579 Icariside F2 [M+NH4]+ C18H26O10 NJMQSVWMCODQIP-FQXXIRCGSA-N OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.757 442646.871322124 464916.452910795 445937.661718156 489533.205079799 515981.223613855 525945.563505275 647521.696610483 654737.792615769 657477.51885877 681301.855891285 668524.925107917 719425.358546583 1616759.62117724 1571770.61289058 1595061.50519134 1554191.48129934 1659532.34700197 1623467.58738975 2040481.89153667 2050470.44017596 2044823.59573359 2038594.49375064 2069081.68154651 2150930.05728778 1030570.44859526 1030575.40816883 1046056.8779822
POS_727 9.83 153.05367 2-Hydroxy-4-methoxybenzaldehyde [M+H]+ C8H8O3 WZUODJNEIXSNEU-UHFFFAOYSA-N COC1=CC(=C(C=C1)C=O)O 0.832 8738.76976837389 5128.13620532817 14347.8832885461 10024.8233811035 6584.87640571051 4590.6031891759 27777.3019673371 10093.6060096964 4281.52355490486 6038.55336830094 6049.79149903157 4461.7242379984 4659.4752711008 8330.30530872675 8388.07947458078 4175.3308384784 4209.78379281885 7005.43107431688 422768.78348797 430266.61268605 436510.770019051 445691.964684485 450284.766823587 454279.47867201 105699.610754521 109098.120778565 105703.00360809
POS_7340 4.193 423.17682 3-[(7S,8S)-5-Hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenylpropanoic acid [M+H]+ C25H26O6 CEJSYHIZUAMEQV-CBVZESEGSA-N CC1OC2=C(C(CC(O)=O)C3=CC=CC=C3)C4=C(C=CC(C)(C)O4)C(=C2C(=O)C1C)O Organoheterocyclic compounds Benzopyrans 1-benzopyrans 0.731 11910.4247357767 9631.21531315154 9856.61706338199 13982.0910235162 12228.9026512854 15766.7028382258 93879.5444616401 92364.3292535176 104216.704252508 96798.0982205232 115922.677758544 111145.232354748 147337.594518248 142623.159071968 145991.858900415 146556.495511766 149794.568100596 136024.997098383 51420.8365572247 54846.5042087339 53862.6681970914 56001.4618827876 56617.4263303429 57736.8834220171 70882.3330808194 69318.7087176672 70457.9999811868
POS_7341 5.208 423.20978 Fludrocortisone acetate [M+H]+ C23H31FO6 SYWHXTATXSMDSB-GSLJADNHSA-N CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids C00762 0.797 15722.8625976229 13998.0485264556 13593.5925774655 19248.4906514752 14152.1957726855 20380.4281404139 17006.3901395602 19549.0579910502 20357.8554430619 19541.2098071208 22493.7484184199 15769.0921509549 30087.9324873392 21026.2399451286 27115.8516969373 15783.4246981232 27599.4967252693 19039.0155908083 10010.223053313 11661.452796932 16035.7018403524 18087.4507784654 11169.9309444242 10710.0089976941 20689.7264312557 19524.7011549354 20688.7447565886
POS_7346 8.74 423.23502 Bonactin [M+Na]+ C21H36O7 JZCRGJSEBZCNAR-UHFFFAOYSA-N CCC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(O)=O Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives 0.791 1360.06788602955 1163.37622384291 1736.07581034816 2931.6340122785 2646.60096843864 4170.60884469021 1904.93510482673 1248.42696381096 2733.35396356644 2097.7574805716 2806.15146997629 3124.74778745931 180360.516088899 235520.083490851 234598.449034665 237061.623369502 243243.313531693 247172.861188492 19854.3042539688 23380.480661543 21673.284782538 24813.0947054733 23447.8671350451 26022.938850643 56759.1405620499 50139.5035561222 52230.4977092589
POS_739 7.302 153.12502 p-Menth-4(8)-en-3-one [M+H]+ NZGWDASTMWDZIW-UHFFFAOYSA-N CC1CCC(=C(C)C)C(=O)C1 Lipids and lipid-like molecules Prenol lipids Monoterpenoids C09893 0.758 6681.7617417418 10961.7425769267 12838.4090731722 20847.1816671855 11358.3221194598 4979.62309750242 58258.5914934973 48499.1603668098 59097.6073044205 47418.304688968 59206.9310500628 51348.8121760246 15713.4412813081 16967.9421694866 9681.34529458855 19113.3597599494 26065.9186182965 41429.2891958002 20685.2851973891 13166.4189609864 22377.5742099717 28385.4382193195 38154.2820063408 25526.9506110261 34141.0298340321 28092.974187593 32740.9999270817
POS_740 10.851 153.12521 Camphor [M+H]+ DSSYKIVIOFKYAU-UHFFFAOYSA-N CC1(C)C2CCC1(C)C(=O)C2 Lipids and lipid-like molecules Prenol lipids Monoterpenoids 0.807 57305.4538496789 64960.6426876155 59136.1106743615 67441.6271764914 54862.3582423941 65443.1980736336 62663.919153683 67753.73368213 54755.6025937004 51122.2750490028 54397.7234783442 52338.6008776532 61089.360959842 58604.6165574291 54919.2369195856 56060.9482535852 54852.7210104127 53754.6853874522 64884.0100936421 61616.9034542342 67480.4720413438 66302.7087291846 57467.4923502766 68101.7695527256 56470.7025204116 58321.3153164793 56103.8932429157
POS_7408 4.742 425.1058 9-(Acetyloxy)-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-10-yl 2-methyl-2-butenoate [M+K]+ C21H22O7 LYUZYPKZQDYMEE-WDZFZDKYSA-N CC=C(C)C(=O)OC1C(OC(C)=O)C(C)(C)OC2=C1C3=C(C=CC(=O)O3)C=C2 Phenylpropanoids and polyketides Coumarins and derivatives Pyranocoumarins 0.813 15096.1319991178 14239.3191740926 13582.177511558 14552.1721498766 15937.8845669704 16581.4642566573 4331.91868545833 5033.81810314911 4670.68488719931 3377.36086922273 5027.08464198212 4107.32772217982 3528.13769894732 3728.37132995837 3717.80433971064 3749.55925701303 3651.44346533475 3693.73903939553 15940.7767803858 15315.9845405767 15574.8243413978 14492.7076770763 13867.2017864893 15243.585339228 5314.99999653345 5174.71950095039 5444.89961375413
POS_7409 4.321 425.11987 Nobiletin [M+Na]+ C21H22O8 MRIAQLRQZPPODS-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C2=CC(=O)C3=C(OC)C(=C(OC)C(=C3O2)OC)OC Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids C10112 0.781 176231.125091636 165129.904560931 189718.014169471 148963.599824111 62116.03255098 180425.22015452 118587.483332908 117750.052042159 72314.8600550893 115298.81857707 126943.935351548 140545.912609018 148104.829844724 151339.278925871 75497.375915233 126861.478561169 226880.998608978 142167.123064549 238312.156395614 371413.467677126 338274.833190522 356860.0642859 406504.528071794 306178.804919825 166446.077297327 83087.3078711572 167694.807022709
POS_7410 8.946 425.13226 8-(2,3-Dihydroxy-3-methylbutyl)-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one [M+K]+ C22H26O6 SDEUJZQQWGXEEM-UHFFFAOYSA-N COC1=CC(=C2C(=O)CC(OC2=C1CC(O)C(C)(C)O)C3=CC=CC=C3)OC Phenylpropanoids and polyketides Flavonoids Flavans 0.786 29305.8722859535 28973.4812409369 28768.8133154337 34333.5380354108 30175.6164791704 30451.4513639962 7047.15703452835 6894.61285258531 7100.29097666572 7004.40451471316 6853.35587499756 6606.39600181388 25084.4340529394 23042.1077234861 24520.0894929239 22496.7667753088 22928.6964334874 21448.1511337781 35249.0563646772 36287.1300167528 34498.7494664644 35811.9988204484 35614.4569326532 36993.5933449494 402.999999540054 382.179905985593 418.104056804264
POS_7421 6.968 425.17776 4-[(1E)-3-(beta-D-glucopyranosyloxy)-1-buten-1-yl]-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-2-cyclohexen-1-one [M+Na]+ C19H30O9 DXIYOCNHJLPWQM-JXPYDTCBSA-N CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\\C=C\\C2(O)C(=CC(=O)CC2(C)CO)C Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 0.817 5149.9307621524 5743.05796459864 3194.20794888032 4786.00998812419 5926.54358017839 7519.55355031516 2033.84751346119 2239.09511278747 4078.86337229973 4960.86721250792 8576.19013529508 9139.31391639013 2596.67443742257 12451.8462428105 12028.2366381186 11901.0973718134 12112.5568630906 12649.885336943 1209.18912069318 1844.42259660593 3591.88954696853 9824.5664842992 17013.3664726368 21932.6625066082 1035.21042842805 2121.79816281162 1073.41282767856
POS_7424 3.587 425.20059 Citreoviridin 1b [M+Na]+ C23H30O6 QPSHETAOAVLQIF-AYGDVHJDSA-N COC1=C(C)C(=O)OC(=C1)\\C=C\\C=C\\C=C\\C(C)=C\\[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O Organoheterocyclic compounds Pyrans Pyranones and derivatives 0.725 2801.87412195006 4267.72785668696 3700.11297582741 2940.45826612652 3984.73325581952 5156.88484875558 22241.8123552568 24772.2598928136 20445.185400116 20210.2359620692 19569.3074325218 19393.270398077 56676.0280992007 55187.5704557627 56535.1492025009 65533.2007582613 63541.4983455657 82315.1200667984 5846.16508655199 13824.7970837979 8611.1656042828 7514.94384480762 8604.07866285311 8907.50199237372 34726.8591469939 32754.112322657 32644.2921882608
POS_743 8.145 153.12654 (1S,4R)-(+)-Fenchone [M+H]+ LHXDLQBQYFFVNW-XCBNKYQSSA-N CC1(C)[C@@H]2CC[C@@](C)(C2)C1=O Lipids and lipid-like molecules Prenol lipids Monoterpenoids 0.818 8010.05718756868 11302.0112961418 12861.4458401045 9449.24682675778 14392.0951958394 14399.8863155966 70508.9834294482 67919.1041598052 71086.1790355777 84951.0876758641 84950.7974637188 86300.7815903473 35890.7107212418 29103.8966987482 32888.3266046874 23012.1049469608 23495.1422342533 27116.5150403947 19528.8445603711 24753.8330273475 21567.353875178 34250.5154610953 21411.7417484523 19872.739806872 39863.5450594187 41915.4116960219 41918.5032396401
POS_7444 12.204 425.37335 17(21)-Hopen-6-one [M+H]+ C30H48O OZFAGHUNGAZEMO-VKNUIDEPSA-N CC(C)C1=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)C5C(=O)C[C@@]34C)[C@@]2(C)CC1 Lipids and lipid-like molecules Prenol lipids Hopanoids 0.774 47884.1484602592 54613.2029088996 51048.2673577981 52503.7205691433 49303.1038733498 53591.0037367135 73236.1643790009 62166.8487956346 63633.0436774993 65867.3127566867 70680.0320327503 68257.1046499265 75854.4232150917 102896.277071364 91000.7426447886 86382.1287195193 80726.7203495117 91242.9546935172 29155.7351503359 14232.5265822286 15892.0712211891 16515.0793847803 16449.4477896891 18263.6252799597 32337.6975968618 33025.9413425161 33000.7656946813
POS_7475 2.136 427.12079 (1S)-1alpha-(beta-D-Glucopyranosyloxy)-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4,7alpha-dicarboxylic acid 4-methyl ester [M+Na]+ C17H24O11 RLCWEUBIDIWNEA-JACXBSBZSA-N COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@H](CC[C@H]13)C(O)=O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.809 49.5843043290578 31.5708706823741 114.352736049618 242.510084769733 186.347176525835 383.487159025225 109334.230544344 100690.664363884 110120.921643511 111292.755008124 113673.076702975 116456.808958253 1432.94890770954 1383.00981370479 153.276854020458 1552.06996826334 181.2447617166 818.733778929874 1538.3957528734 1578.58641739111 818.068226447439 1477.63374758299 1272.80866509216 1835.37319060693 24222.4729125518 24694.1994861096 24692.6871169407
POS_7478 4.792 427.15411 (E)-3-[3-Methoxy-4-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]phenyl]prop-2-en-1-ol [M+K]+ C22H28O6 CZVGIALASULOAU-VOTSOKGWSA-N COC1=C(OC(C)CC2=CC(=C(OC)C(=C2)OC)OC)C=CC(=C1)\\C=C\\CO Phenylpropanoids and polyketides Cinnamyl alcohols 0.723 13429.5516751741 13807.5146548135 13739.9882426582 14046.3870956525 14009.7798959448 15276.2650118263 12680.0035820998 11535.5375921914 13431.5722562774 14480.8960692694 12392.6943569618 16204.9029613953 10791.6942894577 9581.04595593499 9358.57109861998 9446.64603526086 8673.96086471257 9154.22451227803 13098.7905481907 11952.2048001114 11630.7664131866 13734.439166592 13504.2990984401 12953.7040081334 10890.0328212414 9618.78989706169 10495.9999842646
POS_7482 4.904 427.18872 Leupeptin [M+H]+ C20H38N6O4 GDBQQVLCIARPGH-CGZBRXJRSA-N CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.764 3195.3290696562 1178.75379869852 1031.46460801265 837.407003087812 1177.74596984261 1219.51674316551 77315.3472159426 76887.0041831235 80380.522211994 81059.1802931593 81798.6998604223 80108.850433878 7669.96733570193 7309.77562771607 11841.9015404764 7286.80969175278 7974.77751682749 13065.560887974 3270.5604025149 2530.31138715133 2432.98685621203 8004.78689032479 3698.08064091556 2758.50647044187 34203.000024366 35600.5221720516 33555.96773322
POS_7490 8.476 427.20654 1'(2'H)-Naphthalene]-7-carboxaldehyde, 3',4',4'a,5',6',7',8',8'a-octahydro-4,6',7'-trihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-spiro[benzofuran-2(3H) [M+Na]+ C23H32O6 NZIVCAVTGFEAJT-UHFFFAOYSA-N CC1CCC2C(C)(C)C(O)C(O)CC2(C)C13CC4=C(O3)C(=C(CO)C=C4O)C=O Organoheterocyclic compounds Benzofurans 0.782 6979.02934090429 7394.91162444267 7134.48095452452 5938.25058533322 6579.67505141343 9198.57440569745 4839.86619406917 4059.23700535094 6054.29582666852 4749.9167312696 4982.45741362253 4640.48526121865 4546.02123517877 4932.9104921593 4156.87804260422 4388.99838687409 4853.8283998422 3769.54075885475 5321.7227462619 5259.08820536355 5110.37378378157 6470.12127132455 5689.9365069015 5856.69566952805 5284.67696673901 5693.90915329114 5283.8178782776
POS_75 12.083 87.0798 2-Pentanone [M+H]+ C5H10O XNLICIUVMPYHGG-UHFFFAOYSA-N CCCC(=O)C 0.712 189334.629371649 164016.121659274 389063.757066602 177089.22555247 190002.455461127 409698.487188193 354249.234380292 347043.05933262 396104.124785404 148762.536510946 326482.570799322 125031.157068227 284293.477265755 224689.169367378 183632.369489877 266278.462427046 412437.092866138 291097.592546537 303703.83509508 270233.339202419 384056.407794178 426050.911153283 420698.965388285 405295.647504988 365407.851670509 187585.885301878 369438.385536139
POS_7500 11.827 427.30209 Acetyl-Leu-Leu-Arg-al [M+H]+ C20H38N6O4 GDBQQVLCIARPGH-IKGGRYGDSA-N CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C=O Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.889 35646.74451388 39935.5039069672 31887.9639556472 43478.7328664082 43203.5911394898 50433.9523125215 125673.280364281 71946.8790001943 123220.897699343 133350.841815011 124833.427174943 127729.522269412 55111.3532685285 52667.6175737561 47480.088678315 44649.5338476025 45139.6454933287 46947.6760410786 55901.3968748343 60408.4245169614 56170.3144579401 59293.816816305 50880.1635935342 63212.8660717704 70286.2602729418 64970.4249497236 68454.9999340956
POS_7505 13.09 427.35455 (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one [M+H]+ C29H46O2 FFKIQLXJMQUBQZ-CMDGGOBGNA-N O=C1C=C2C(O)CC3C(CCC4(C)C(CCC34)C(C=CC(CC)C(C)C)C)C2(C)CC1 0.76 329664.91801494 243484.690986052 242796.739833363 255301.911167612 247152.241132171 269999.051619272 337977.432308121 481687.569500769 456146.633659263 411741.488217077 433022.745811023 464174.018822666 237056.365600228 269633.275253178 237827.650085004 260397.968114528 223774.35978276 209462.504191341 70989.1047269639 95463.7714722229 95170.7187686779 92309.243809211 81983.9236971309 88189.9561442214 197849.205195508 197896.933101176 195790.381092788
POS_7513 12.359 427.39084 beta-Amyrin [M+H]+ C30H50O JFSHUTJDVKUMTJ-QHPUVITPSA-N CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 Lipids and lipid-like molecules Prenol lipids Triterpenoids C08616 0.741 140122.237302318 71307.1170424572 59975.6403212348 67515.6977651027 112077.258799065 104696.350240734 47644.4563913809 100635.408644989 92939.4125970078 104469.678807685 109134.586772494 116323.185536141 110798.130870369 184300.632307602 137034.790338119 77269.9674272614 75295.3140663875 134982.984033455 74866.6225088808 49764.4101541235 27221.7068753769 35144.728629486 37586.474262842 35445.7464644019 2922.98000477368 4120.59198221969 2958.80123386877
POS_7514 13.831 427.39099 Taraxasterol [M+H-H2O]+ XWMMEBCFHUKHEX-ZJJHUPNDSA-N C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CCC1=C Lipids and lipid-like molecules Prenol lipids Triterpenoids 0.78 11867.9925693736 6021.29249656943 3663.88315739765 7841.21232357068 6614.04601564526 7178.78834503718 891752.359005772 910441.623416807 938489.057945431 940242.762984418 956557.625475313 923799.039755058 115528.188802264 104642.794438264 111348.827359892 111716.172844915 136152.868689144 124541.533651628 51804.6891710032 43287.6783025597 42139.6533376611 52008.1628341971 50690.8277358829 44675.5391744465 350818.447042147 330098.027003252 350778.372855088
POS_7522 5.279 428.23611 Dixyrazine [M+H]+ C24H33N3O2S MSYUMPGNGDNTIQ-UHFFFAOYSA-N CC(CN1CCN(CCOCCO)CC1)CN2C3=CC=CC=C3SC4=CC=CC=C24 Organoheterocyclic compounds Benzothiazines Phenothiazines 0.76 824.505637261872 591.163675908024 756.159359964569 655.779863413667 730.543845378187 465.860744931376 97342.6156675199 89746.7973082247 95420.9516570125 96944.4406817481 101730.713347151 101038.2856071 7668.27851281397 6691.70633438461 7207.43305535553 7538.59023232394 8119.74655947722 8164.41727835311 2111.78017239615 1254.97267728629 2882.57662645347 3030.04696911202 2965.79031589693 3642.24089226334 30317.4710042307 29767.8748527132 30514.3818336436
POS_7529 8.985 428.89023 Tris(1,3-dichloro-2-propyl)phosphate [M+H]+ C9H15Cl6O4P ASLWPAWFJZFCKF-UHFFFAOYSA-N ClCC(CCl)O[P](=O)(OC(CCl)CCl)OC(CCl)CCl Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters 0.945 184932.503054471 191364.361722593 248839.249846503 205722.730498908 194966.369387905 196823.368515992 151390.291567837 140959.35058537 136954.38984253 133118.045267572 147201.564950304 138280.423122247 159165.545286976 147896.053041442 144567.859630529 147757.839947684 230998.587774703 159656.794954319 202989.772285753 194438.076570629 189544.597136739 175099.628503238 215976.24202568 208873.978585101 178591.484704694 178727.263623894 172833.977686247
POS_7537 5.379 429.16205 Isolupalbigenin [M+Na]+ C25H26O5 FXJPTJQFJYNFKC-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC(=C1)C2=COC3=C(CC=C(C)C)C(=CC(=C3C2=O)O)O Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes 0.801 767835.536645924 776211.361503218 755814.929596422 775991.140608038 806444.298115248 794420.239785434 33908.7242114227 35329.5860483336 38999.133970243 41229.7641146122 30593.7249731232 40498.1613745582 312654.868572656 298652.118335153 304414.15814606 298851.20555001 291260.149725242 297199.840409069 91782.245087811 96535.8427299022 94991.9303894031 95545.5117069003 97814.1820731461 98384.2837168538 199488.617175178 199950.537452916 200227.10831052
POS_7544 4.686 429.20877 4-Hydroxy-6-methyl-3-methylidene-5-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-2-one鑱借伣 [M+H]+ C21H32O9 HYMAKZYMIDUXML-BTUKQMCYSA-N CC(CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=C(C)CC3OC(=O)C(=C)C3C2O Lipids and lipid-like molecules Prenol lipids Terpene lactones 0.797 3191.69274007499 3304.92252316532 2316.39641406503 3585.3609993018 3154.6642909363 3054.69977430531 245958.091394178 169366.606707025 143058.994289794 235357.340427945 140373.553375887 237488.641633239 4276.20970896104 20913.6220136911 19786.2100720081 20205.5331848189 21570.6946887436 18463.0864127771 7108.13810898673 14636.7207957413 10681.7481699163 9090.80370770423 17061.1290107805 15945.3731784065 99629.291921372 99630.7555204552 100285.227145652
POS_7557 13.936 429.36926 13'-Hydroxy-alpha-tocopherol [M+H-H2O]+ C29H50O3 URYLCCKXLNXSRS-XIRVVSDESA-N OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)CO)C)C 0.712 84154.858386094 85733.6148742728 98690.8234315316 87189.3148654344 100655.537403283 107361.08585973 155050.907783484 155736.767923238 151695.852643933 158414.833806001 171293.798472328 177944.161052931 623632.146770271 662829.977692477 610512.158273827 579199.078049793 557464.300855845 563139.230490664 354427.465151301 389677.948663371 396744.7824995 393863.015086882 392554.09036823 376529.163505276 326665.307924957 306169.751086792 326578.798490948
POS_7603 13.176 431.17545 Bidwillon A [M+Na]+ C25H28O5 QUBRRXBPXPHDJO-UHFFFAOYSA-N CC(C)=CCC1=CC2=C(OCC(C2=O)C3=CC=C(O)C=C3O)C(=C1O)CC=C(C)C Phenylpropanoids and polyketides Isoflavonoids Isoflavans 0.78 15916.4613080328 18558.0372616398 16737.3332937285 17882.0283951157 19809.1785478601 16980.3168891322 16318.6768086678 13696.5924818574 14873.2726242573 12668.5526696722 13595.4416353046 13330.138178917 25330.8057909741 24714.3167050205 28327.0606517977 29798.3448692888 32609.4515881529 26437.5462330024 21566.6662969139 25099.2164442945 26716.5611575865 23686.7780232619 28530.8851480993 28310.833549969 15941.0319136 15852.128521776 16304.8812566505
POS_7618 9.938 431.27423 hyocholic acid [M+Na]+ C24H40O5 DKPMWHFRUGMUKF-WQOPRVDTSA-N CC(CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CCC12C)C4(C)CC[C@H](C[C@H]4[C@H]([C@H]3O)O)O 0.721 725.694023595084 875.96719593696 513.028250364226 717.683608566031 417.259953788224 463.441820074417 27664.606318575 24691.783513851 26275.063037553 31328.3118455641 30165.6717900165 27398.576070476 40720.9627894184 40928.1365611948 40522.3616852831 40174.163833086 38959.5131983713 40569.0167246279 4358.82254097331 3538.89344435465 4922.30246615302 4753.62060920102 8192.02268214302 4190.63186012342 20051.1410532226 19145.9360767607 20054.8512123396
POS_7632 14.397 431.38861 Vitamin E [M+H]+ C29H50O2 GVJHHUAWPYXKBD-IEOSBIPESA-N CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(=C(C)C(=C2C)O)C Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids C02477 0.792 2417339.9534671 2977473.1146803 2684573.83778567 2945574.16511056 2915036.47748364 2837265.23284085 2786316.67589621 3237840.8152195 3200449.79316927 3196964.2389695 3201796.53592697 3419109.58880555 972625.070541131 866497.902243207 826340.012309605 788849.831683401 749736.138704076 767337.372001372 8660906.76596284 9151462.57642842 8242677.75546199 8918700.7997202 8288231.19951443 7675799.21520616 3878288.87589169 3977335.64924339 3878630.67737757
POS_7642 8.567 432.23605 [1,14-Dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate鑱借伣 [M+ACN+H]+ C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N CC1C(O)C2(OC(C)=O)C(C3C=C(CO)CC4C(C=C(C)C4=O)C13O)C2(C)C Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.843 116312.039862949 153668.107285741 130616.983329034 133266.540461991 131220.861063122 141300.080160148 90319.1130771644 107258.269042789 94459.8666229578 91501.0101166804 98718.5542692563 110168.694640223 176411.123238043 208356.040739067 151222.284014011 166748.408245066 177312.550526118 184514.412975851 172036.428659667 169816.061030611 174130.994611043 181401.79166496 183791.537997282 163381.533122996 139516.402016399 149940.916143666 139525.992113598
POS_7653 5.208 433.11224 Isovitexin [M+H]+ C21H20O10 MYXNWGACZJSMBT-VJXVFPJBSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.951 2735.73211756331 2089.8995414708 1930.08435716577 1092.51106190687 1511.59818984795 1287.22250606388 13077671.0644949 12381827.7635118 13385601.6474843 13334307.9372175 14032509.2083805 15025970.3768472 152061.178117279 161845.545654288 148294.199544336 151144.47615439 154446.340511733 153311.459116917 31768.2093078708 25442.1865291707 26128.5714040572 25099.6547715066 24694.1032901678 24359.4291210981 2854092.69468862 2854346.86968585 2874420.54240354
POS_7655 5.019 433.16284 (2S)閳?閳?2閳ユ亞minoacetamido)閳?閳?4閳ユ亪yanophenyl)閳ユら垾?9H閳ユ亴luoren閳?閳ユ伈l)propanamide [M+Na]+ C25H22N4O2 WNVKQPTYEZCTFN-QHCPKHFHSA-N NCC(=O)N[C@@H](CC1=CC=C(C=C1)C#N)C(=O)NC2=CC3=C(C=C2)C4=C(C3)C=CC=C4 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues 0.765 13352.6166827966 14008.3516809133 14242.6815120367 14289.6510968083 18595.4219572003 14459.3419560709 3504.77234519942 3049.11730419173 2324.98827917549 3084.93049110363 3717.90162102653 2632.86103696163 3127.63690243408 3176.96171617022 2414.8348966659 3345.37207508709 2982.32965815766 3333.42631048796 2548.64606981159 2425.55027290391 2282.35560294076 2247.04481645005 2225.48126873954 2689.57307850802 3378.21346918197 3297.68154770743 3297.73217221383
POS_7666 11.26 433.21729 Forskolin [M+H]+ C22H34O7 OHCQJHSOBUTRHG-KGGHGJDLSA-N CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C Lipids and lipid-like molecules Prenol lipids Triterpenoids C09076 0.757 9677.59374824742 7985.5367845595 5526.80189120487 7014.50126107644 7336.94912933056 8817.36223078928 6606.72161686059 6329.55217069224 8388.3221806177 6507.24181191135 6992.17403401049 7370.52118214932 29782.7467865728 38431.7926262452 13744.3627941397 30093.1582601045 41373.9043993137 36398.6170091119 15586.9177314244 17895.6576299137 17863.4219214087 16831.6539449085 17787.7540233312 16506.5019772933 18540.3210747632 17172.4400386728 18533.5987312521
POS_7705 4.428 435.18262 Mundulone [M+H]+ C26H26O6 KJTDZAHLWHEULN-UHFFFAOYSA-N COC1=C(C=CC2=C1C=CC(C)(C)O2)C3=COC4=C(C=C5CC(O)C(C)(C)OC5=C4)C3=O Phenylpropanoids and polyketides Isoflavonoids Isoflavans 0.798 42644.3730991638 45431.7493093307 44136.7904563492 46452.2148933737 48218.7318312581 47290.3626820108 22871.0224282942 21892.6115688516 22700.857802526 20648.5534697804 23703.3059954079 22529.055132834 15696.7497080199 16531.1494449032 16252.0813208272 15082.7894959618 15369.5191733636 15202.1784862527 57022.6337575542 58994.2566198685 58911.2395610925 57543.3604550007 56349.8431480466 58938.884471844 27088.6445691746 26287.7265211529 27086.7771501396
POS_772 6.302 155.13966 Nerol [M+H]+ C10H18O GLZPCOQZEFWAFX-YFHOEESVSA-N CC(C)=CCCC(C)=CCO Lipids and lipid-like molecules Prenol lipids Monoterpenoids C09871 0.776 3488.19411498946 4123.32067621985 5326.48125925332 6551.9352862717 5248.89172286406 5047.7651383187 50179.73738016 54142.8719993248 51512.4929683861 51127.8612662484 51559.1009556264 54060.9372107668 2209.78678084673 7707.92510886487 11909.6088406272 6394.20848316984 6633.28480181826 8559.90989033781 5313.87008126665 11661.5366898705 6606.26029926014 7127.47234848334 6702.44727490279 10309.1034104887 21459.8468451264 25233.7530882422 21443.5640668926
POS_7762 4.721 437.23315 Nonaethylene glycol [M+Na]+ C18H38O10 YZUUTMGDONTGTN-UHFFFAOYSA-N OCCOCCOCCOCCOCCOCCOCCOCCOCCO Organic oxygen compounds Organooxygen compounds Ethers 0.838 10492.4829713997 10789.7676564336 12571.6670304198 10070.5972740094 10437.9712381098 11177.3113129898 28197.0769709294 28902.6062481011 29000.2644369155 28598.3625020314 28294.0515415198 28456.0636182524 22909.9963115456 22664.9199452908 21114.8693776961 24030.3191150405 28189.9002804338 23502.2483886406 11221.0537999942 12141.6791885752 10854.6320249763 9763.15436697083 14581.792834373 10055.1952371456 17406.6841680525 16854.4682718279 16854.3440368261
POS_7793 5.169 438.2182 (E)-3-(4-Methoxyphenyl)-1-[2,4,6-trimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one [M+ACN+H]+ C24H28O5 GGNVSANPVOEGII-GXDHUFHOSA-N COC1=CC=C(C=CC(=O)C2=C(OC)C=C(OC)C(=C2OC)CC=C(C)C)C=C1 Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones 0.743 6577.37568132345 5365.38116157645 6162.97562354828 5432.8226766875 4734.45370699832 5984.14464326886 7717.46040768858 7862.55562300053 6717.68834184432 8208.91723953581 10651.27522412 10852.060525879 1017555.45780499 94549.063499959 826827.239969668 1012084.89099646 523039.324807141 1385756.29188197 14832.8729843112 40849.740249172 35089.6278451555 84187.3593216373 43304.2506292428 33814.6748069313 315933.133668489 57815.3792249706 319242.717436658
POS_7812 6.014 438.27795 Neoline/Bullatine B [M+H]+ C24H39NO6 XRARAKHBJHWUHW-SMCICNQZSA-N CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)O)COC 0.755 11844.824804496 13766.4179558037 19329.5029472407 14091.7511647022 15533.7135581553 16407.693850824 13057.8039245192 13416.8959903254 12904.4812187087 14953.5880790465 10524.4586932167 15028.5369461708 10154.9699546926 11835.7781443113 7500.93351809865 10508.0399411666 14214.5013570327 10800.2269103379 15288.2521920018 14133.8169764089 14868.8937343975 14987.5096750408 22465.4778219682 14459.6357356558 10915.7098479213 9806.930656972 10901.1652854696
POS_7824 6.685 439.13589 Kotanin [M+H]+ C24H22O8 CSJOUDOXDHMIAH-UHFFFAOYSA-N COC1=CC(=O)OC2=C1C(=CC(=C2C3=C(OC)C=C(C)C4=C3OC(=O)C=C4OC)OC)C Phenylpropanoids and polyketides Coumarins and derivatives 0.762 7472.06269981129 7177.57409315601 8228.29375073111 8867.99236821714 7402.19023038689 8342.13558894499 1108.68797434577 1995.50178018918 4852.69257270865 1638.73143310136 3127.68223211214 1771.44669071961 28989.3382410071 30165.3401240837 30160.2751415762 29034.9292474524 31369.8956912984 28332.8701961021 48663.0910605149 48360.9298885453 49011.0992181282 50805.1008430661 49867.6381207161 49730.5664509844 18873.9999865147 18177.2084310525 19266.2416083603
POS_7828 4.781 439.15628 Phenethyl 2-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside [M+Na]+ C19H28O10 CGZNTHDUAFIKOH-BMVMOQKNSA-N OCC1OC(OCCC2=CC=CC=C2)C(OC3OCC(O)C(O)C3O)C(O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.872 211064.17846608 205512.39715335 195928.758622937 220436.832837984 220456.334886893 229450.511407782 114593.339120563 108205.570934329 112585.308930886 113626.551338623 115013.192964872 111203.597110557 357043.253408779 360709.066032372 354438.850217859 350918.626634597 332674.103481611 347153.206010355 553925.232812979 568584.46850145 639059.659504689 603631.866690366 587368.351286797 629197.615320849 220862.776349323 217573.273548261 220858.137198399
POS_7829 4.023 439.15634 Sayaendoside [M+Na]+ C19H28O10 UWKRNCNWJVCHGZ-DERWZFJFSA-N OCC1OC(OCCC2=CC=CC=C2)C(OC3OCC(O)(CO)C3O)C(O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.842 273188.350691744 208545.549869781 212982.271856182 279062.047098753 276246.212869389 273123.629159752 27691.052272248 53151.7891018513 39878.3003392121 31275.5448325606 28215.3675282122 51012.4618100778 11917.2125858798 15085.3944618407 10859.8626183026 9939.3109757637 10021.856316612 10087.7318470667 53284.7872839586 51106.6845762839 67541.982378001 70042.2676524646 69257.7431952963 71049.2051289584 55350.2295942259 60228.24239772 60163.0764367992
POS_7882 5.613 441.11108 Barbaloin [M+Na]+ AFHJQYHRLPMKHU-OSYMLPPYSA-N OCC1OC(C(O)C(O)C1O)C2C3=C(C(=CC=C3)O)C(=O)C4=C2C=C(CO)C=C4O Benzenoids Anthracenes 0.815 3017.55923059728 3683.92828246717 507.112601301885 424.783373833693 2449.17057654389 3520.38675463348 2670.57123350163 2808.66693665653 2831.6908603932 3268.95300034559 3221.59292585273 3412.02557778448 2170.57833529425 2858.89821145938 3616.32535976635 2986.64328835485 2191.35280941265 2368.57148415984 26422.5278239537 26633.5706746369 27183.2974626239 27619.0975799402 27135.7140129921 28285.5961420529 4566.38879165229 4310.6968614699 4300.94139940318
POS_7888 3.209 441.13477 Ginkgolide C [M+H]+ C20H24O11 AMOGMTLMADGEOQ-UHFFFAOYNA-N O=C1OC2OC34C(=O)OC5C(O)C(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O 0.828 14325.1086784463 13686.8576833388 13307.2782792882 14928.2450941046 15080.6197537284 14166.7402526611 7753.73273376887 6780.23014873994 6801.51074233086 9269.90505337505 7570.91576073331 6786.16502943182 7286.05679010541 7263.55818433415 6552.28876063045 6629.67492620666 6102.80220834629 5438.55053781071 39305.6186308209 37916.3324637078 40629.4999388499 40177.5977490407 35401.7261049196 37250.1104568318 14495.9999932419 14164.6778622912 14709.4606246176
POS_7899 9.628 441.25833 Simvastatin [M+Na]+ C25H38O5 RYMZZMVNJRMUDD-HGQWONQESA-N CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 Organoheterocyclic compounds Lactones Delta valerolactones 0.812 451.052417733099 1208.88712676787 686.923485041254 669.585366007572 450.894908829548 748.565382259868 2408.45286673844 1791.08490343789 3188.81886212881 1580.05699657564 2371.25348807127 1906.0449259921 35575.7133577598 35197.5530342998 31598.3891459076 34337.2859009502 35237.2964120047 33721.5302418516 4406.70693182651 5686.84245460811 5973.48752097392 4933.96848471332 5530.63732543765 5495.94388913386 10024.1888652679 10024.6441506019 10141.6605284139
POS_7908 13.636 441.36966 22-Hydoxy-2-hopen-1-one [M+H]+ C30H48O2 YLKHZBZGHNOEES-LISTXKHRSA-N CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC[C@H]4[C@@]3(C)CCC5C(C)(C)C=CC(=O)[C@]45C Lipids and lipid-like molecules Prenol lipids Hopanoids 0.719 5726.18675220683 2676.46940854365 2642.59795152203 1593.92571135189 4074.17498372904 7939.25232319578 76814.3131179892 82514.9406972779 104628.021641981 98487.181501123 122352.708048352 87702.4489622627 109198.74075545 98875.0743785966 52564.339284827 97325.9154509769 94277.8085315471 105239.337627829 21016.3708073183 25491.4997327532 26656.3364512949 32701.9850586468 23041.731729251 27061.9133738198 46128.0231854724 42926.6810455012 46140.526847507
POS_7946 5.438 443.13272 Isorhapontin [M+Na]+ C21H24O9 KLPUXMNQDCUPNO-DXKBKAGUSA-N COC1=C(O)C=CC(=C1)C=CC2=CC(=CC(=C2)OC3OC(CO)C(O)C(O)C3O)O Phenylpropanoids and polyketides Stilbenes Stilbene glycosides C10266 0.725 1266.67773276313 1430.08645033031 1387.86845047252 1598.67733069599 1632.18612593911 1515.20906141608 3881.77356501171 3112.11568774954 3426.81861737339 3695.16250425656 3794.74843899392 3180.06942904765 38372.6240559014 13542.4697371671 37460.402340639 35923.1596697945 12434.7547459924 12426.1745463819 16790.1078879935 17717.6191295892 16253.6074321719 17636.7824697012 17295.5886620361 16025.4198872194 7446.80268318421 7116.53500384223 7445.73641336504
POS_7955 5.159 443.19479 Trichoverrol A [M+Na]+ C23H32O7 QFKRKMXPKBHGGO-OYWHZMLYSA-N C[C@H](O)[C@@H](O)\\C=C\\C=C/C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(CO)[C@]1(C)[C@]24CO4 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.726 622.037138518504 1647.55732802775 728.97669907433 569.267437672631 1049.95233535834 877.982243135273 44969.7716607129 53878.5662252142 55402.0634876601 50975.0122032667 43550.6719159013 44661.5890787168 1460.74897636006 5964.31815212018 4603.97792866355 2535.81910020122 2064.09113614564 1677.5731735729 13687.0948309601 15825.9418577687 13213.040271779 14913.5324099607 15119.8303371867 15169.0583706884 25111.3999859471 22998.3912390483 24928.9959154359
POS_7982 13.826 443.38528 22-Hydroxy-7-hopanone [M+H]+ C30H50O2 ZEVZEKQZSJYHOF-GMXIBUEMSA-N CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC[C@@H]4[C@@]5(C)CCCC(C)(C)C5CC(=O)[C@@]34C Lipids and lipid-like molecules Prenol lipids Hopanoids 0.74 3309.23078184349 2073.17473135227 735.362280854883 1458.24613221945 1418.53210355987 1720.57569126589 74154.1318849825 65559.9587559988 74462.5350171939 77395.2836528792 64964.4719698085 70093.466649868 109420.766125378 95848.9317792075 113846.643923383 114149.681224522 110473.236776739 105253.257148873 31285.3821087097 35932.0689517426 40936.1227664569 36729.0566426442 34829.9564381138 33169.6389876326 53403.2654188454 54131.7680422263 53404.4075797393
POS_7983 13.269 443.38596 22-Hydroxy-6-hopanone [M+H]+ C30H50O2 MAVUFYZBQWGXHD-GZTHSXTLSA-N CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC[C@@H]4[C@@]5(C)CCCC(C)(C)C5C(=O)C[C@@]34C Lipids and lipid-like molecules Prenol lipids Hopanoids 0.796 6310.04726198271 6763.38826668822 4703.60613084429 5157.57073081648 5257.9227842022 6011.15555028623 86310.6321653817 84353.8942664904 85876.4479119591 84001.87188954 88634.695384825 91472.5790824211 39154.025712093 38105.8180635488 39210.9049237968 43669.7762624112 36571.3567552059 40489.8617935038 15061.8049457671 13450.7777967893 10600.9035769429 12608.0362628548 13327.3327243455 13222.7233008231 37890.5615877926 37882.3483917374 40459.0567792122
POS_7984 12.507 443.38632 21-Hopen-3-one [M+H]+ C30H48O NTZCFZIEUJGSQA-FAMROLOPSA-N CC(C)=C1CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@@]34C Lipids and lipid-like molecules Prenol lipids Hopanoids 0.825 329.856499231312 630.59217602514 988.054458409114 1567.30771921986 1390.19124576586 3101.08796302941 213435.880700439 205563.994675513 206547.93820393 225126.662503822 216463.652067871 241999.436681924 117475.880026857 119443.458725046 103306.392199838 118869.063729367 105075.784998963 108310.384011831 10995.4597590421 8505.21002502109 10800.4134615439 10773.0271651096 9494.73461187286 12211.5110728246 88811.0406569317 93133.300996891 88540.0877851258
POS_8014 8.324 445.25391 Lovastatin acid [M+Na]+ C24H38O6 QLJODMDSTUBWDW-BXMDZJJMSA-N CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(O)=O)C12 Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 0.832 1011.16308061688 1739.92178779098 1829.58775865023 1495.00969359197 1472.92306268404 1635.76751095053 297287.753266363 302059.812510554 309411.036618432 313704.916949583 322874.620566535 328586.287674896 7913.99980317788 7430.83939816304 7338.88297551585 6901.50589184099 8371.04913077915 6094.32566273971 3231.83645758312 2306.27672060153 3242.06125493625 3383.91289215425 3593.55631611095 3319.67299871567 77290.5838479881 75444.5279681657 77291.1088857456
POS_8024 13.27 445.36569 Topsentisterol A2 [M+H]+ C29H48O3 ZCQZIDOFCDVBNA-WDTQPNHXNA-N OC1CCC2(C)C3CCC4(C)C(CCC4C53OOC2(C=C5)C1)C(C)CC(C)C(C)C(C)C 0.713 317213.422619983 315015.476178085 337634.992139624 347636.79482651 353342.911555819 353705.834431281 1328116.31175777 1385508.90824495 1389842.62166952 1424825.60714793 1433305.31171411 1447853.84407363 591331.504252554 527357.690466744 576517.969341156 529282.547033692 545281.439726781 534485.815218208 1764434.89002587 1684787.80827422 1741567.04606264 1781481.05686859 1654404.76201057 1884865.50963756 828158.396330319 828097.077791054 857491.094447977
POS_8055 6.158 447.1514 Purpurein [M+Na]+ C21H28O9 ZTMPDTJBTNGZJH-CBUJGKTRSA-N OC[C@H]1O[C@@H](OC2CCCCC2O)[C@H](OC(=O)\\C=C\\C3=CC=C(O)C=C3)[C@@H](O)[C@@H]1O Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 0.71 9746.94887426448 9864.0863262921 10806.5573897389 12169.040111178 11976.6705007645 9492.84201993221 21552.2517964652 21308.6652794055 20484.8909793128 21111.3556053936 21974.0348568242 21066.2895171579 38291.4706604391 38163.8663698979 37419.6872259761 33476.943906394 35776.4176133614 35693.610603032 15942.7293431697 14893.303199157 14305.5773114016 14021.0860953634 16669.5878635981 15301.913449539 24335.2272339682 26128.2453473967 26123.7900350114
POS_8059 4.327 447.19598 HT-2 Toxin [M+Na]+ C22H32O8 PNKLMTPXERFKEN-MLXHEQMXSA-N CC(C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@]2(C)[C@]34CO4)C=C1C Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.777 162235.486791919 161710.582018954 158061.300356686 177716.676939309 184660.718888208 182301.593552083 139261.70532489 138500.636743276 135793.955945118 136168.004396927 132342.644684064 140378.498941986 188573.049675244 197714.471736189 194121.114272328 176745.310314419 190630.011682746 185778.247502194 461769.154513655 474055.828111865 463131.54185069 457110.491979188 440534.951148889 467239.90190289 217464.999959047 216295.176630336 219420.940377117
POS_8088 3.108 448.19269 Oxaline [M+H]+ C24H25N5O4 SOHAVULMGIITDH-ZXPSTKSJSA-N CON1C2=CC=CC=C2[C@@]3(C=C(OC)C(=O)N4\\C(=C\\C5=CN=C[NH]5)C(=O)N[C@@]134)C(C)(C)C=C Organoheterocyclic compounds Indoles and derivatives Pyridoindoles 0.701 79216.7496025933 80113.2585906722 82555.7528632319 86251.8928431676 91316.1893006621 95304.2328851461 126286.413252474 120016.818282873 121433.846776559 117560.174721696 128810.497054792 128280.93946809 300286.782892032 290618.988635811 308403.610837334 317745.723033805 296806.944067496 316567.007118826 197564.083603207 199181.093770681 210333.057374983 215536.151201742 206963.75846087 224055.713093205 191515.999972325 190620.494449008 192766.761432798
POS_8103 3.759 449.16202 [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 2-methylbutanoate [M+Na]+ C17H30O12 FNVXTGOURNXUCQ-NVGKCVISSA-N CCC(C)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O Lipids and lipid-like molecules Saccharolipids Acyltrehaloses 0.735 20742.8623259556 29346.6105102852 17963.0412701415 19989.4379244761 19774.1681677172 28537.9642299993 1935.06829296092 3822.89808276561 45386.1499112123 3154.24619673071 1725.24841832081 9428.91156776669 9840.39191434315 6847.75539446984 9237.05735985582 8751.46472600117 8511.12303627435 9384.14470532578 45841.7919062342 45768.3576331803 44271.6584307414 43345.9222002995 41096.3938764946 44283.1510513499 10040.5152148099 10057.3334616401 10331.3145014675
POS_8105 5.224 449.17615 Cyanidin 3-O-glucoside [M]+ C21H21O11 RKWHWFONKJEUEF-GQUPQBGVSA-O OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C4=CC(=C(O)C=C4)O)[C@H](O)[C@@H](O)[C@@H]1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.733 12569.5799151044 11888.4264972653 12041.4742640335 12487.6627753971 13415.0322927612 14732.0296379603 49691.8257672817 42442.5793124032 51214.9298367805 45977.7429087367 51067.5214593318 58725.5766762455 31738.942605081 33528.7833386694 29657.1015719597 27608.7590204938 26724.5299699905 29055.7343664897 27470.8526013106 27421.0544750747 28320.2440515323 28406.5064570251 27508.3264814533 29619.7023769821 35750.2906052304 37242.4311639187 35753.9849381513
POS_8126 3.92 450.19797 Darendoside A [M+NH4]+ C19H28O11 WWVATHTYIDDAQF-DERWZFJFSA-N OCC1OC(OCCC2=CC=C(O)C=C2)C(OC3OCC(O)(CO)C3O)C(O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.727 1420.40111257304 1460.16218248219 1503.31103939872 675.724622862798 808.728719497543 1661.86029795303 8469.98344329326 7881.71517145271 3457.33009067307 2199.56799432185 2166.57380054894 8617.87297801713 87263.7488782434 84950.9483970414 86081.4632284512 82758.2000998768 90732.8434642482 89892.2508429306 37214.4316003021 35976.0873052686 36690.3399827587 41338.6859795435 40502.4135652125 42689.9321409757 31899.8435282613 31622.5325417635 31622.3945908617
POS_8132 5.793 451.15515 2-Phenylethyl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside [M+Na]+ C20H28O10 WGMNBGJQXOIVGA-HJVQXQJGSA-N CC(O)(CC(O)=O)CC(=O)OC1C(O)C(CO)OC(OCCC2=CC=CC=C2)C1O Lipids and lipid-like molecules Saccharolipids 0.79 676.045814061916 468.248405284401 1002.52951213207 1124.03943943367 797.880168715727 1222.3644540468 6336.06573924799 6316.34115678307 4735.38358664827 6538.27129462411 8266.20268466207 8045.73116979351 8744.58723773816 9739.12155594145 8371.90791836068 8371.44719301825 10014.5103642083 9485.95183689108 39749.757872281 40968.3391949194 41108.259892552 40362.8409018677 43133.4128424635 43546.4440072125 10688.3411224443 10592.2495456527 10590.6185846423
POS_814 0.658 160.03687 Trigonelline [M+Na]+ C7H7NO2 WWNNZCOKKKDOPX-UHFFFAOYSA-N C[N+]1=CC(=CC=C1)C([O-])=O Alkaloids and derivatives C01004 0.865 56010.4571492115 56370.8205851611 51015.121217468 55479.4131614545 56916.4393850036 55322.7903449789 161200.23467991 159419.160128325 173739.942862873 177201.313374056 164236.0081848 177878.819188422 33443.0608989531 35609.1443117169 30577.7331615469 37818.962153076 33847.53676504 38864.9820776218 34969.2099150525 35062.7896262809 35952.457851463 36210.6644402911 34259.9720460612 36509.521612198 62962.1484942978 65903.6672734239 62953.9255153994
POS_8144 13.625 451.35345 Dehydroeburicoic acid [M+H-H2O]+ C31H48O3 ONFPYGOMAADWAT-RBXKNRCSNA-N O=C(O)C(CCC(=C)C(C)C)C1CCC2(C3=CCC4C(C3=CCC12C)(C)CCC(O)C4(C)C)C 0.737 19349.5804574826 3197.71387845223 2635.50523136902 5549.11288074859 2306.44018931396 4483.6274409766 333119.355308531 365797.439267022 375556.293940131 393190.636808156 435976.719621309 329411.150066457 315910.120516962 331333.554357081 335071.945471684 314857.883467694 307842.471136821 264231.158319852 198612.889392245 209184.805362508 242582.852452788 289819.646076517 201898.081530558 278347.381194474 242744.71774362 233885.271550786 232889.038700094
POS_8173 4.629 453.13531 Polygalatenoside A [M+Na]+ C19H26O11 RXRSNDCGNOOFLH-VZNNHAMSSA-N OCC1OCC(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.751 1272.61323159689 1342.2667610293 2233.75941002408 1620.85109370841 1126.33836680601 1549.9655949551 31753.8695801232 28154.7390175884 30125.9544861966 27070.3277134822 31926.0953779245 34859.5560879933 47084.9500402518 47476.2143467703 45085.2920826675 46829.6064071019 46265.5759138058 45774.1501343291 23565.4386469347 23706.9850621612 23863.6735323266 22976.0838098506 23132.3593877534 24506.6158782673 33677.5235232181 33677.8609501829 33915.0448586328
POS_8178 6.29 453.17087 4'-O-b-D-Glucosyl-5-O-methylvisamminol [M+H]+ C22H28O10 QVGFPTYGKPLXPK-OOBAEQHESA-N COC1=C2CC(OC2=CC3=C1C(=O)C=C(C)O3)C(C)(C)OC4OC(CO)C(O)C(O)C4O Organoheterocyclic compounds Benzopyrans 1-benzopyrans 0.781 619.640585281916 417.766636721856 269.18393386521 1101.15124429331 835.801566210039 418.669464845914 77888.1588342867 75760.3106075602 76109.4315632416 79854.028828472 78791.6520531858 66179.9811840273 539.500708772171 620.480967427691 369.604960498557 642.10034926565 238.518181240986 425.612119687622 2673.90735946663 1673.18226447174 2479.16690388053 2043.12077587144 3003.44057046504 2239.98469934453 15586.4078002682 15587.3902901066 15864.7217178412
POS_8184 6.447 453.2048 6-(beta-D-Glucopyranosyloxy)-4,5,6,7,8,8a-hexahydro-5-hydroxy-5-(1-hydroxy-1-methylethyl)-3,8-dimethyl-2(1H)-azulenone [M+Na]+ C21H34O9 HVAVGMDRUJHUOH-UURFWDJCSA-N CC1CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)(CC3=C(C)C(=O)CC13)C(C)(C)O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.713 30297.9285468583 35575.0911680503 37285.1277912207 42472.515182238 40445.7390513608 40992.5570796165 18792.2652379211 22489.5836555678 23489.7771305308 3814.3396740751 22523.8705092323 5891.93546450525 37249.9002964896 34938.0555909581 38136.2451639158 36592.6246759835 37882.3254785731 42617.7810448862 10669.0757960212 16589.038791939 16188.275333848 15816.3645358189 15295.1102266941 15866.7503973778 18349.6816071242 16813.5383414842 17915.9999812991
POS_819 5.204 161.05609 6-Methylcoumarin [M+H]+ C10H8O2 FXFYOPQLGGEACP-UHFFFAOYSA-N CC1=CC2=C(OC(=O)C=C2)C=C1 Phenylpropanoids and polyketides Coumarins and derivatives 0.765 21949.8814896077 22752.7135329698 22300.8526300405 21892.9059254836 23701.6396500852 23124.2535461961 57225.1514983167 54793.9184635091 58983.6495515799 58849.660803589 62417.7912645163 63448.539325937 18753.1717511242 21282.7676644425 29314.1246482381 21362.9037658579 21126.5762165835 22666.8238500349 11995.2890017993 11752.0389560744 12214.3251233929 12912.1696009785 12369.5260691685 12126.1683724637 35965.7127331683 35733.994125223 35965.8755670992
POS_8227 11.536 454.2908 1-Hexadecanoyl-sn-glycero-3-phosphoethanolamine [M+H]+ C21H44NO7P YVYMBNSKXOXSKW-HXUWFJFHSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCCN Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 0.92 577855.919411269 513278.924453897 470015.172438571 491965.482134161 498317.077918565 454971.679706155 141282.424195257 137986.381651076 123576.309838157 133341.949538882 135673.743501248 125822.210221519 2894083.54487698 3038157.4114956 3022478.96185573 3253100.53690206 2876972.80144694 3405363.3861958 1308500.63589429 1368002.12337028 1333319.71221544 1339215.73328243 1360832.07053321 1494160.54556202 1284411.81063492 1276116.769905 1276108.24238358
POS_8248 0.64 455.11533 [3-Hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl] (E)-2-methylbut-2-enoate [M+K]+ C22H24O8 QUSMURJIBTWAOP-WUXMJOGZSA-N COC1=C2C=COC2=C(OCC(OC(=O)C(C)=CC)C(C)(C)O)C3=C1C=CC(=O)O3 Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins 0.827 293821.303988149 292969.478126545 260282.387080144 277828.460253177 285666.974785214 291174.054315704 4197796.48180204 4042548.97753697 4336083.29988823 4189152.18206087 4069551.4411075 4201649.59358046 548131.312931769 545035.079222166 522880.628434142 551887.54885897 450272.552630224 570459.693939001 694728.115435976 648137.043141139 674690.968705588 696119.751685115 602318.684937022 684955.194104089 1786295.18526308 1815339.92288859 1813786.07650964
POS_8253 4.726 455.14786 Benzyl gentiobioside [M+Na]+ C19H28O11 LLEMMFPELBNINR-SKYGPZSASA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.829 6357.29023884809 7434.81508670346 6548.84670584035 6938.60108277265 7183.47477997349 6661.6330351641 56628.3861419963 56304.9709448014 56753.5554557561 55842.6140208757 51856.6936391811 55475.8189506789 8194.862132153 8019.61800256991 9608.31111311234 9959.21614429329 9809.55406536824 8760.72826199519 11338.7013471467 9485.21877467474 9620.24050236637 9157.47046523626 9830.00084211786 10335.841166686 28537.5236242594 28537.6291454875 28760.5771859117
POS_8254 3.921 455.15161 5閳?1閳ユ亣enzofuran閳?閳ユ伈l)閳ユ,N閳ユ亯imethyl閳?閳ユ4閳?piperazin閳?閳ユ伈l)phenyl]閳?,3閳ユ仭hiazole閳?閳ユ亪arboxamide [M+Na]+ C24H24N4O2S UMTLULRIWDACNW-UHFFFAOYSA-N CN(C)C(=O)C1=C(SC(=N1)C2=CC=C(C=C2)N3CCNCC3)C4=CC5=C(O4)C=CC=C5 Organoheterocyclic compounds Diazinanes Piperazines 0.861 22144.7981767811 24527.0372840192 16270.8250835979 23847.2791126817 24060.2072906148 24446.2062352279 15162.4839144282 15210.7591607342 15965.0091891983 19248.5433366796 25023.7410724634 15717.7632989376 773613.145807745 747383.404997249 759466.901779578 747223.119984034 732815.536432284 738869.225059664 835302.597546683 826867.147202795 853161.27198839 855178.830807936 816226.787551508 870337.965759825 384970.740535421 375992.860964907 384981.906150297
POS_8256 6.552 455.18793 Amethopterin [M+H]+ C20H22N8O5 FBOZXECLQNJBKD-UHFFFAOYSA-N CN(CC1=NC2=C(N)N=C(N)N=C2N=C1)C3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives C00855 0.745 2627.05537918729 10524.8359890123 13866.0736662365 24213.7583512204 31427.5464528529 45757.8833813177 3056.94816694587 4309.62238176148 14160.0724293857 14032.1535758696 16992.4837104353 17518.2124820829 9756.18371402213 60033.8732091514 66808.6370425623 65877.9703427113 63455.4966615638 69255.1568714215 1826.75430389972 5044.57077273089 13442.8383184981 39359.7451052874 66916.0274119075 77845.6503976088 304.845088339717 314.376361058478 343.269678148788
POS_8297 4.965 457.10947 7-Hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one [M+Na]+ C21H22O10 MFQIWHVVFBCURA-LKBAIHPRSA-N OCC1OC(OC2=CC(=CC3=C2C(=O)CC(O3)C4=CC=C(O)C=C4)O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.861 6601472.65697365 6980516.20523196 6768511.17601961 6471537.57349852 6837306.90824349 6716412.63856571 275069.914502904 267804.342389831 257898.468481007 260010.869067549 259084.753915269 258927.478039126 8571461.24149421 8767377.20702047 8494116.00093781 8529177.38443155 8141825.60982772 8203047.24705928 5978747.77918727 6221424.17966697 6000336.67762064 6073516.14631983 6150440.15889196 5738365.95216265 4712690.52992212 4616343.2082455 4712603.02866719
POS_833 8.46 161.13071 Trinoranastreptene [M+H]+ C12H16 GOAGZWVCKOCSLC-KNBWJCJHNA-N C1=CC23C(=CCC2C3(C)CC1)C 0.745 15926.9608239355 16745.4453468908 19571.3393558875 18590.2222096101 10427.6304584671 17967.5279421867 28294.0197958653 29844.1958108871 28854.4208330295 31545.7996173536 29575.5912252984 26707.8981407089 62088.7240774231 76157.4183118801 65814.7996772172 64412.8512723224 67899.6479755231 68622.6297528352 18668.3211660545 18410.262216249 18894.7375314734 17718.8697067644 18967.5275562766 17536.7269475262 30304.5168952139 31523.9443322542 30305.045967255
POS_8347 5.657 459.12793 Phlorizin [M+Na]+ IOUVKUPGCMBWBT-QNDFHXLGSA-N OCC1OC(OC2=CC(=CC(=C2C(=O)CCC3=CC=C(O)C=C3)O)O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides C01604 0.908 226410.649836809 222600.565283867 224060.884937604 219861.754803167 268955.752463543 226940.344153814 34832.4620740491 29829.1377611801 33234.1364389416 34133.3471929564 34335.6652579941 33848.5103175753 597391.647724576 626174.179647145 3283.33857628931 660135.404337674 568711.497603176 584639.212847767 47677.3903988694 54687.2065954283 57543.4060146127 44123.9086392828 48140.2243683925 50347.2430753365 323341.102672111 341273.820654327 341288.165664777
POS_8352 10.513 459.17673 5-Hydroxy-7-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one [M+Na]+ C26H28O6 QJFJALJGKXGWFO-UHFFFAOYSA-N COC1=C(C=CC(=C1CC=C(C)C)O)C2COC3=CC4=C(C=CC(C)(C)O4)C(=C3C2=O)O Phenylpropanoids and polyketides Isoflavonoids Isoflavans 0.756 9574.27133494917 9155.57900657596 9371.90280290734 9661.88366679931 9188.34195897879 11143.211887556 2607.34238649457 2728.90818806134 2840.12531687176 2502.52914608906 2861.23898114571 2734.57685141093 3649.21670645844 4644.32722127709 3511.88954162392 9856.73674787145 3708.57611904737 3570.39208076267 4815.07425155144 5738.87644566105 6019.75540941898 5232.45019991122 5498.65253496725 5913.82135666928 5252.22759841463 4846.01450972573 5089.99999486233
POS_8372 12.653 459.36108 3,5,5-trimethyl-4-(3,7,12,16,18-pentamethylnonadeca-1,3,5,7,9,11,13,15-octaen-1-yl)cyclohex-2-en-1-one [M+H]+ C33H46O OLOIPLDBLGXQBC-WPRSTXHRNA-N O=C1C=C(C)C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)CC(C)C)C)C)C)C(C)(C)C1 0.887 11396.0309049999 12293.6362245783 11885.1448439787 10810.8118379692 11448.1344575444 11023.8579316232 1799399.47112169 1931991.33552973 1920265.5062599 1824449.59398376 1819678.32548638 1947802.25706124 802706.332425083 779533.711202445 778507.112288236 753925.38626734 755359.970056226 760695.980200571 333974.248032385 351164.545081979 351232.806848783 353061.431144482 344384.088378785 360030.03692658 1298532.37769722 1282739.94892468 1297232.92990169
POS_8413 5.595 461.15463 Oxytetracycline [M+H]+ C22H24N2O9 FYDOORKXBWEKQM-GUQPPTOYSA-N CN(C)C1C2C(O)C3C(=C(O)C4=C(C=CC=C4O)C3(C)O)C(=O)C2(O)C(=O)C(=C(N)O)C1=O Phenylpropanoids and polyketides Tetracyclines 0.723 12632.7652030301 12994.6139162701 12778.4082358395 13594.2376290992 13971.5462261609 14631.9878981537 2720.24562938103 2185.9370012424 2198.2143405942 2917.75165551182 2854.62327660936 3019.28673593554 2227.22529468358 2096.11609546355 1941.00775500787 2026.74439167729 1984.27022011249 2031.99713246157 8891.70808486125 9948.5462135545 7467.24694130558 8460.49867883329 8882.15644417029 10496.6421622864 2188.45098253523 1925.46353783241 2189.63020977413
POS_8456 5.278 463.11856 Isoscoparin [M+H]+ C22H22O11 KOMUHHCFAXYRPO-DGHBBABESA-N COC1=C(O)C=CC(=C1)C2=CC(=O)C3=C(O)C(=C(O)C=C3O2)C4OC(CO)C(O)C(O)C4O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.802 593.347713040474 547.25984202573 558.59880557292 932.461838471155 1217.67287017746 553.184322553718 31560.4776285134 31168.9481300571 36030.7369259872 36366.53005884 37287.7017848076 37499.2229836114 4686.55985512978 5174.62775770412 5407.57277212331 5032.09890891306 4741.50951667205 5176.98702446058 2292.64884546528 2663.98419304597 3309.06724408031 2372.3935649894 2771.29255268555 2523.10385442409 10467.2261220705 10127.936439658 10466.3807227689
POS_8470 5.459 463.21396 3-Ethyl-4-hydroxy-4-methylpentyl 6-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-beta-D-glucopyranoside [M+Na]+ C19H36O11 ZHOUHFMRWBOCFO-RPIGWSNLSA-N CCC(CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides 0.721 5329.95669290755 6089.46377031184 4930.48341415976 6370.60748958545 6254.7415817406 5359.43390297989 67106.9723887852 63892.1421442891 63835.153872413 62272.3803888563 63273.8416278981 63968.4724458242 8117.66692293708 9880.14361131625 11229.5381027564 10265.7503547978 12672.8369535978 8629.07609662984 7486.18336158386 5597.32409285792 5994.57388077736 5297.87727892934 6703.10084893038 5516.94348543752 33586.2616895591 32983.1469032821 33587.0780538949
POS_8506 4.049 465.09995 Delphinidin-3-O-glucoside chloride [M]+ C21H21O12 XENHPQQLDPAYIJ-UHFFFAOYNA-O OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C4=CC(=C(O)C(=C4)O)O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides C12138 0.708 2370.11483200334 2745.38472733551 2150.60130095 1259.72416418748 1452.70211806956 2098.47279993793 42826.6801082599 38154.6144863999 39465.6918374455 38743.0860544499 37692.591796551 38692.5321457662 17109.903915648 17365.9909849228 18212.248584177 16189.8930628093 16602.7349968068 16458.8139925814 96727.9683454014 108791.139134863 107189.20700541 104378.869806727 95107.3867282926 94570.325910366 39563.2892212336 37907.8654997038 39568.865703655
POS_8508 3.014 465.10184 Delphinidin 3-glucoside [M]+ [C21H21O12]+ XENHPQQLDPAYIJ-PEVLUNPASA-O OCC1OC(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C4=CC(=C(O)C(=C4)O)O)C(O)C(O)C1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.872 872.171453567184 466.076333895539 2883.35442085455 253.093867759746 465.958311269694 762.429040887295 61798.0606003299 48442.3721300029 45700.3060631329 47107.7863251502 48875.5602224355 45428.1504896322 540.391451217718 819.460910645563 3210.11515506044 743.255484185359 811.243508595195 1168.05368882521 420498.244123082 1091974.48865889 622795.759950825 1385938.04869251 1386645.08100227 557055.04963895 110545.689117372 110551.539818179 124448.964522609
POS_8526 11.31 465.28119 4-[3-Methyl-5-(5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)pentoxy]-4-oxobutanoic acid [M+Na]+ C24H42O7 DQOOFQPFNNGTHL-UHFFFAOYSA-N CC(CCOC(=O)CCC(O)=O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O Lipids and lipid-like molecules Prenol lipids Diterpenoids 0.808 11288.5883559078 12276.608782538 13551.1960009357 12915.2007667038 14291.9454126952 12776.5961966514 270155.629471587 269066.270867126 272688.024167433 281362.075127773 277949.61980431 281512.229211359 101103.098570329 97396.4593586621 109991.968552222 106415.546993716 107085.038327441 103563.27375724 208011.618560285 216647.952017575 230569.69459687 218564.234594515 230889.380065616 216412.414585921 173404.057680114 173403.200190067 175967.589001184
POS_8564 3.581 467.18451 5-[(1R,3S,5R,8S)-3-(beta-D-glucopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methyl-, (2Z,4E)-2,4-pentadienoic acid [M+Na]+ C21H32O10 UHHVHDDICOEBTQ-QCJIOVKVSA-N CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](C2)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C\\C(O)=O Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 0.718 29916.2788908129 34627.7912600998 30026.4789739186 31512.0100810212 33529.9657710044 50745.0911625677 23012.064586465 20194.5153983216 22535.6582578486 21909.7256657029 23047.1752294028 22612.4373209919 11449.8140372263 10621.927680175 25012.6333862026 8395.22743835103 8675.36126955841 11765.6116751491 6529.53490682983 7204.75764813994 7687.72231021386 6997.20822238214 7363.22712291643 8048.1714742591 19723.1734187175 18226.8504721447 19709.3315132658
POS_8572 11.794 467.29443 Cephaeline [M+H]+ C28H38N2O4 DTGZHCFJNDAHEN-OZEXIGSWSA-N CC[C@H]1CN2CCC3=CC(=C(OC)C=C3[C@@H]2C[C@@H]1C[C@H]4NCCC5=CC(=C(OC)C=C45)O)OC Alkaloids and derivatives Emetine alkaloids 0.82 2588.0273380724 1824.41349399051 1207.30163949547 3255.70603068197 1489.97543418834 1358.21145219914 77441.5858384033 75368.5608286301 95206.4585306086 92997.0117634383 94859.2620215103 73794.5302625708 7588.32891667244 8467.98990497076 7757.98304425138 8134.69579557985 6024.36993792032 7641.06175589162 9155.67790920178 6379.13451148255 7761.7129459646 7953.07399619088 8344.8455968464 7804.02088995307 50130.0388056334 51514.5775120351 50126.4541576322
POS_858 6.073 163.03773 cis-Caffeic acid [M-H2O+H]+ C9H8O4 QAIPRVGONGVQAS-RQOWECAXSA-N OC(=O)\\C=C/C1=CC=C(O)C(=C1)O Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 0.714 256623.437354295 287364.57412895 351460.910199049 279184.327435001 330680.517002215 313564.948515988 186494.813709053 199390.991538594 188852.807380833 188632.449377398 193553.436961617 187768.882960562 213136.257416187 215099.735695428 215229.427263601 223034.027055326 293977.968975602 231408.410931342 250329.880469386 238601.038205435 258559.706418271 250759.607278113 335087.985652123 223507.626426467 235993.917367298 233302.704144098 247923.033085893
POS_859 3.546 163.03775 Rosmarinic acid [M+H-C9H10O5]+ C18H16O8 DOUMFZQKYFQNTF-UHFFFAOYSA-N OC(=O)C(CC1=CC(=C(O)C=C1)O)OC(=O)C=CC2=CC(=C(O)C=C2)O Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 0.74 10495.0415824945 22953.6049876585 13396.5434386965 18475.6821839779 11131.3239794998 21118.3674465026 167964.279654908 162772.119248167 172111.579609956 187894.814044574 186117.018951055 191269.608080644 7718.97735484422 20575.2750477093 37608.5056375615 12514.6092420153 32153.9741930015 9158.957784932 28158.564728423 7755.7503938527 9218.18538221533 15248.5280810469 17242.2189498956 16842.0122530458 79270.848900429 79328.5507485322 79509.913959105
POS_8613 5.537 469.10886 Trifolirhizin [M+Na]+ VGSYCWGXBYZLLE-QEEQPWONSA-N OCC1OC(OC2=CC=C3C4OC5=CC6=C(OCO6)C=C5C4COC3=C2)C(O)C(O)C1O Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids 0.782 1498.26727616145 1687.76632271566 1444.61969953634 1443.74859777524 1986.35402368635 1357.59026303827 7778.2506069966 5980.92211060453 7440.18381025438 7042.9680063169 7765.17800311287 7250.19113013235 6323.46834980683 6406.91237069603 6142.0978668614 6098.00960335919 5636.61816099599 5693.82450664202 32838.6149385631 35313.5359293369 36320.5711564752 33940.5205361299 34559.0036398362 34175.7347572869 9144.99999566307 8997.71837223683 9330.24097913187
POS_8618 4.386 469.16406 Phenethyl sophoroside [M+Na]+ C20H30O11 BSSIFJHEGYUPRJ-HNCKFYPBSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OCCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]1O Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.793 39068.8565636839 37279.034898718 38812.046409152 41391.0853289023 41332.8594732906 42121.5905559348 63462.9527900945 67504.3043535267 61903.0468045908 61729.5360107132 64199.713773057 63909.2771871121 22400.1932398873 20906.6264111383 18073.4669240741 16090.9786559429 16424.708136627 17692.6164198476 39847.6612112895 43965.5460419789 43208.063014892 44508.5970033663 42888.4819989525 44000.9293172265 39771.0046078198 39773.9340093816 40140.0824688784
POS_8622 6.774 469.20163 (Z)-2,6-Dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid [M+Na]+ C21H34O10 QOIHIEPXTNMSSM-WMZJFQQLSA-N CC1CC(CC(C)=CCC(COC2OC(CO)C(O)C(O)C2O)C(C)C(O)=O)OC1=O Lipids and lipid-like molecules Saccharolipids 0.758 4531.90855576706 5346.63529914332 4880.0264729051 6135.41149383298 6503.96908034377 6426.4572071102 5855.33149528943 3963.28583871276 4958.16590598814 4247.38426193115 9445.68769738683 5067.93492504621 613.96700500477 787.622233006622 1425.83197379414 2291.01685114497 2245.14129527264 1234.53897786891 2071.24482123456 2230.42150804224 2214.45243465892 3998.66950898423 2686.77699871336 1487.64205104389 3686.81007735255 2711.7872136833 2780.4358281191
POS_866 11.649 163.07359 5-Hydroxy-1-tetralone [M+H]+ C10H10O2 YPPZCRZRQHFRBH-UHFFFAOYSA-N C1CC2=C(C=CC=C2O)C(=O)C1 0.724 16423.4495407721 19446.2998472961 18092.2240139609 20246.5397664931 16842.0471622742 25137.7551977643 131808.172888961 134254.362740198 144994.304079972 139901.843738871 143473.312517938 148805.444715381 76126.992943541 83078.784048961 81533.995710424 84311.7861998471 80572.6525698749 85590.8809916312 74703.1143162938 70947.8636595575 73954.9969196705 70777.1515396909 73501.4181676625 70427.4766455201 75507.7748244461 75509.6308553585 76958.5837293371
POS_8662 5.043 471.08871 Astragalin [M+Na]+ JPUKWEQWGBDDQB-QSOFNFLRSA-N OC[C@H]1O[C@@H](OC2=C(OC3=C(C(=CC(=C3)O)O)C2=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]1O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides C12249 0.839 12688.3458871793 11753.5147995679 12644.7179704371 13082.6495759174 13285.8728002379 12536.8828354643 9643.62984505731 10290.6090303132 10224.18482853 23556.4554807696 20351.6885794902 7826.27233337082 17594.1831141299 17980.9934245782 17528.5302959475 19180.7567034995 19046.9212710898 19371.137675131 10189.7174981766 9458.53319516379 8749.384038036 9789.55099617215 9705.6120347495 8864.25791330816 24920.3755217213 20343.4827106526 24964.9271646716
POS_8671 7.114 471.21786 Geranyl 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranoside [M+Na]+ C21H36O10 AWDKYYYAAQQLEF-XRSPUIAPSA-N CC(C)=CCCC(C)=CCOC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.891 18843.3215342679 20431.0701560426 20029.1654141445 22002.8949485198 21145.050214988 21941.1400389812 163491.879514083 164057.269854352 159556.495591768 158331.325531688 162757.318040452 165605.839854519 8572.83523004452 8107.48132796849 7885.25341998006 7055.26753564939 6569.86374261266 7191.25411001967 5812.19133131941 9463.53614547669 8377.2074394616 10641.6037331823 8160.85117444155 7817.30293730042 63524.2643588163 61387.414849461 63521.4290938894
POS_8680 12.48 471.34351 Enoxolone [M+H]+ C30H46O4 MPDGHEJMBKOTSU-YKLVYJNSSA-N CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O Lipids and lipid-like molecules Prenol lipids Triterpenoids 0.844 240.304504622346 324.487904166525 348.448117094543 981.312716225348 1009.12296663481 1552.61425197933 16749.839885774 20536.8776938262 15973.8785637079 15335.3421891489 11697.0034904678 8470.50155959733 9994.8638611614 10643.6903517581 10556.576955623 13591.3154593231 17020.1804629998 14091.1326937639 59970.8738198598 77883.1860662642 68432.4263775241 69977.9822231837 69680.8950451794 79290.1000966992 23594.5056530001 22460.6627161049 22459.9436356017
POS_869 4.604 163.07391 4-Methylcinnamic acid [M+H]+ C10H10O2 RURHILYUWQEGOS-VOTSOKGWSA-N CC1=CC=C(C=C1)\\C=C\\C(O)=O Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids 0.709 101751.168106121 102828.741763852 97237.2945271339 108735.132106899 105147.763300473 114250.086797265 34055.2756311699 32035.6832988806 34033.7803760441 30738.2593662083 28554.2403308552 32580.4914991067 17499.5845077809 29484.0490526062 25536.4008947824 19764.2253422795 26147.5894645904 23211.5964173039 18208.6114810246 28983.5612651081 24455.4587221426 22387.0687386594 18114.8792117855 20263.710683367 47842.3353751826 46139.8094413231 47836.6271792052
POS_8733 1.275 474.16898 Leucovorin [M+H]+ C20H23N7O7 VVIAGPKUTFNRDU-ABLWVSNPSA-N OC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2C=O)C(=NC(=N)N3)O)C=C1)C(O)=O Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives 0.774 96782.0526074018 97837.3913840485 13.8203259496732 98763.7791589711 104570.127088626 90806.0212001309 38687.2205975525 32303.5309803742 36964.9840103438 36855.2136999016 38176.6294790527 40095.3239062442 184201.826328842 97326.2062919497 4637.08412390043 162115.119084979 832.21239962047 171546.531961146 115461.563894573 111703.045930525 114951.835921859 116459.365451303 59.3977171821252 119544.492044964 101424.317136958 100121.349359975 101112.661002186
POS_8751 4.37 475.11694 5-Methoxy-4'-(beta-D-glucopyranosyloxy)-6,7-(methylenedioxy)isoflavone [M+H]+ C23H22O11 MLRDPISQDDYRHC-BSTKLLGTSA-N COC1=C2OCOC2=CC3=C1C(=O)C(=CO3)C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4 Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides 0.825 64036.6107766771 62706.16257615 59458.6666347913 89376.5694616441 94415.4482331339 89512.3230002013 6593.53971946037 1145.0646675917 7757.6913734771 4907.95096209911 8842.20215619469 10293.3799271541 11935.0098969687 12384.5295306112 5781.63652159695 11772.7183666035 5783.45050645026 11862.9005328197 11670.4862154318 11431.1934290302 11569.9200215096 12150.1421292317 11797.8092767288 747.157353443954 10932.0682307013 10306.9905467206 10934.6836766015
POS_8768 13.81 475.33841 (3R,5R,7R,8S,9S,10S,12S,13R,14S,17R)-17-((R)-7-Hydroxy-6-(hydroxymethyl)heptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol [M+Na]+ C27H48O5 JNMALBXXJSWZQY-JOICSPLZSA-N C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives 0.702 21244.1106171629 13168.7246717049 18447.5954118425 14889.9625414351 20232.6760708463 22057.5933223834 148515.851043186 131697.160443316 145169.329509045 159974.356502015 144367.418735401 144934.463077001 64707.3420318298 79698.7547951566 85660.7144198139 86507.0076120536 91712.3764425173 74870.2073423382 26897.9454775674 33295.9521946702 30293.724690119 35169.6675026898 30180.7467777132 30688.4206106496 87915.9200193656 87923.4383835578 88403.56104916
POS_877 5.017 163.10938 Valerophenone [M+H]+ C11H14O XKGLSKVNOSHTAD-UHFFFAOYSA-N CCCCC(=O)C1=CC=CC=C1 Organic oxygen compounds Organooxygen compounds Carbonyl compounds 0.765 2440.36219864791 1559.64576967591 2856.64115260383 2180.90992196397 3551.16333985348 5001.92188943049 186101.411667478 191887.041997902 190538.29580532 183814.684474773 190954.464620398 187923.497516958 15892.1611033086 19645.5445980553 18000.8681172642 19215.6014238561 18477.7934390844 18182.8029136216 13547.0080302971 13035.509887369 13685.4963332318 14418.3404730589 13655.2633371747 12604.759041265 61766.4811644062 60729.3138214955 61767.7666981547
POS_8797 14.037 476.27444 [1-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] octadeca-6,9,12-trienoate [M+H]+ C23H42NO7P QYXNIRQICOBIAE-UHFFFAOYSA-N CCCCCC=CCC=CCC=CCCCCC(=O)OC(CO)CO[P](O)(=O)OCCN Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 0.714 51419.0066893382 52414.7023636659 42012.5474411102 38449.9350506917 49060.7716429621 55420.3312457682 9179.90054285922 12380.9137595904 8086.07803316133 1874.97173962401 8974.4413392953 9369.3095246118 23313.4031355329 18757.3467337901 22452.8238977797 24142.1345335863 23560.1110258958 18057.8383327131 16815.9745963404 16475.2651797081 16840.6088960929 15636.4571966735 18198.2881016904 18315.4921415899 27036.7553816524 27040.4761867442 29078.2333530075
POS_8810 4.776 477.19266 Mundulone acetate [M+H]+ C28H28O7 QUQMZWZRFQKNFP-UHFFFAOYSA-N COC1=C(C=CC2=C1C=CC(C)(C)O2)C3=COC4=C(C=C5CC(OC(C)=O)C(C)(C)OC5=C4)C3=O Phenylpropanoids and polyketides Isoflavonoids Isoflavans 0.748 1160.22350786544 707.207471169711 471.737458100274 710.581022439206 693.991671323209 912.484969092115 9068.41844106915 4471.5190877109 3278.36041285012 9852.79744817243 8406.21752201511 8426.44301448265 54228.0618772875 55825.8044435156 53459.8415301668 55596.0908446593 55556.6840846319 54875.8188423675 9011.13478066734 10016.7114283646 10206.3363542794 11380.1480770643 10468.0426868131 10836.5818544864 22508.0773780167 21733.9717571346 21726.3538346663
POS_8841 11.046 478.29199 4-[5-[[4-[5-[Acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid [M+NH4]+ C20H36N4O8 VJQANBSDAGCDJE-UHFFFAOYSA-N CC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(O)=O Lipids and lipid-like molecules Fatty Acyls Fatty amides 0.892 340180.110455421 352350.30269202 346016.637068634 367350.97350922 363555.770342882 369712.864174546 57570.999385298 49885.6361425818 52714.2132311021 53224.6222750125 52901.1266611227 55753.7657151588 348597.054313151 342449.315219467 345616.721201537 377696.14309672 388596.97986783 369234.425647579 672701.571647001 638748.045886032 736478.187336079 675965.64259151 670994.041233685 692144.006172526 297717.801922879 285808.238959427 297663.238315217
POS_8853 5.812 479.11502 Petunidin 3-galactoside [M]+ C22H23O12 CCQDWIRWKWIUKK-UHFFFAOYNA-O COC1=CC(=CC(=C1O)O)C2=C(OC3OC(CO)C(O)C(O)C3O)C=C4C(=CC(=CC4=[O+]2)O)O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.791 6101.04452869107 6594.23036109841 5941.55229088995 6290.49962931625 6021.14266745442 6246.99764317151 7436.30668973453 7163.83644762325 6770.11160836173 5187.68150263435 7343.02046384729 9168.17138168106 41367.2879031223 44986.2268624345 41934.2032527474 40985.450609744 43563.1345050803 43808.7885361154 4293.8829983234 6028.17387567936 4975.25773826813 5356.30963648107 5114.13514430556 5267.84582945414 11811.5136845458 11811.6600692741 12314.1785380421
POS_8922 4.945 481.26086 Decaethylene glycol [M+Na]+ C20H42O11 DTPCFIHYWYONMD-UHFFFAOYSA-N OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO Organic oxygen compounds Organooxygen compounds Ethers 0.774 10987.2661517481 11338.1346451647 13416.6633103192 11104.3738272317 12096.6825102975 11706.9934494614 8157.55775566796 6848.84250565086 6662.82671914552 8367.37053371384 8002.54603282531 6970.52249332141 60136.8964379676 65945.9449325727 64939.2291628723 61130.015586836 60476.7080679795 64043.3682734379 14459.6601589712 12911.9931460095 14928.8214405974 14495.4966202554 16808.3458844208 13614.6052486613 21689.4625765163 20340.6483692375 21689.9208093808
POS_8953 11.135 482.32394 1-Pentadecanoyl-sn-glycero-3-phosphocholine [M+H]+ C23H48NO7P RJZVWDTYEWCUAR-JOCHJYFZSA-N CCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P]([O-])(=O)OCC[N+](C)(C)C Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines C04230 0.791 17268.8244199583 17287.6472626589 16793.2621393977 17290.422343641 18488.8046956012 18921.836666155 4317.13959203207 3905.95400965163 4642.649917417 4292.58632323386 4714.97980266318 5215.07689276686 18201.954461244 20428.8602405288 19310.179235707 19259.5824874166 19089.2002430919 17917.2473063007 17588.1285656166 17341.3840735015 15696.8893060939 16052.3742331511 18016.6960668757 17158.4115855557 13734.3102367166 14200.1480464265 13734.7572160927
POS_8961 4.106 483.1442 Paeonolide [M+H]+ C20H28O12 IDZZECHGWAZTIB-SBJDUPFUSA-N CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO[C@H]3[C@H]([C@H]([C@H](CO3)O)O)O)O)O)O 0.786 27603.4094196919 27290.0149034784 26714.029975821 27952.7213693958 27104.8773474665 24853.3625424123 31145.5090753239 30060.6074771906 28646.8519432872 25638.7582527519 29865.3925350494 30478.0280772729 16224.9199277195 12122.2909501054 16512.0402427592 16916.1370084183 14955.8323295856 17038.5144745875 72160.3398246959 74066.6747347251 75127.3719976325 76273.6652880738 72923.8625463316 74205.8651849385 36018.0068362406 37916.8804153454 36031.7749111888
POS_904 9.167 165.05286 2-Hydroxycinnamic acid [M+H]+ C9H8O3 PMOWTIHVNWZYFI-AATRIKPKSA-N OC(=O)C=CC1=C(O)C=CC=C1 Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives C01772 0.778 34242.998475512 26415.5772322532 35311.5716748398 29943.3996189516 30721.0430494049 31907.660267128 19593.0142339209 26536.8981116709 20214.7141832633 21727.8288059424 20646.7338354849 19544.3978341207 29533.3956079298 27603.510560331 27155.5192506397 24127.8588519279 35794.6739461958 25312.7682243269 32603.0788583346 30846.2118211528 30877.2370784832 32217.6057399081 38219.4151108074 27048.286095522 25799.9513524809 23268.2720818789 25782.871627015
POS_9082 5.164 489.13507 Agnuside [M+Na]+ C22H26O11 GLACGTLACKLUJX-QNAXTHAFSA-N OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.765 4990.53672086499 6468.61857325235 4906.45364065958 5321.88220993321 7329.42875803273 8593.6704613629 22299.7330937003 17221.847426081 19472.0035131887 19520.2435347507 28046.7530347648 21506.6514074846 27586.2488360846 28781.7605550786 28053.3394367947 27141.9754064162 25735.3603841035 28207.5086539022 47574.2837711369 48462.4609384491 47226.8739329872 44509.1369441496 45224.2146141911 44761.9462003546 23360.9999574921 22054.6118459682 25067.2499563807
POS_9085 4.057 489.14752 Curculigoside [M+H]+ C22H26O11 SJJRKHVKAXVFJQ-QKYBYQKWSA-N COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0.775 5850.12688203732 5838.13576781502 5684.86956826073 6358.82088864631 6017.57050310984 6348.65205571992 30724.2251986367 28230.5048183636 29349.8241220909 28512.7135027477 29447.1703147244 29301.1378261124 6805.48138589909 6759.23657212302 6907.28697561904 7120.00711637662 6634.77342785523 7339.30502052995 100461.245375581 100403.157394057 104115.632649117 104788.858875805 101147.285158363 108539.067369672 20072.2189755271 19844.6026326435 19842.193677733
POS_9087 6.415 489.22467 Cytidine 5'-diphosphocholine [M+H]+ C14H26N4O11P2 RZZPDXZPRHQOCG-OJAKKHQRSA-N C[N+](C)(C)CCO[P]([O-])(=O)O[P](O)(=O)OCC1OC(C(O)C1O)N2C=CC(=NC2=O)N Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine ribonucleotides 0.795 5677.58757876114 2575.45366313865 5732.72720267224 6090.7991084789 5186.46509685035 6688.83790307579 40576.6589205886 37753.3971150329 39273.1436463668 39404.4595768541 38627.166083586 37389.6156714305 384.685664486867 634.594716739879 523.431307285562 791.277001261424 533.484111320266 375.483274555286 2009.61284929317 2346.75424625585 2412.347359833 2021.35050853265 1901.55994586447 2900.47485146828 23639.4530852376 19692.3522735793 23561.7160041303
POS_912 6.589 165.08817 Phenethyl acetate [M+H]+ C10H12O2 MDHYEMXUFSJLGV-UHFFFAOYSA-N CC(=O)OCCC1=CC=CC=C1 Benzenoids Benzene and substituted derivatives C12303 0.759 26543.3583260966 11638.8329998671 20564.4411400512 13546.8995473819 23922.0791799943 7277.09160076843 74046.9641511525 73859.565618545 77627.1229640232 73349.7001000282 70205.1299394559 67456.2287028719 20761.6833239763 41656.6106994056 25293.9716947697 10582.3601670348 29576.8779263836 17168.7202386928 17969.2032187882 30098.345159263 14868.9241673877 23693.5367804121 18336.6608351716 23095.5637683332 48672.6651016633 51592.7161288856 48665.5497821904
POS_9176 10.926 493.25357 3beta-HYDROXYDEOXODIHYDRODEOXYGEDUNIN [M+Na]+ C28H38O6 FJIIOEQLAAKWEL-VISHRWGOSA-N CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C3CCC4(C)C(OC(=O)C=C4C13C)C5=COC=C5 Organoheterocyclic compounds Naphthopyrans 0.762 7925.53869342982 8011.66426709192 8752.62776330163 8731.16508612774 8307.43827080211 9031.52066316392 544.877023730667 1414.91320642463 857.046003793747 1465.78848214182 955.610736270679 1072.71943687032 887.950689120594 1217.70563020784 2205.26918088808 2410.75230932615 2220.00592165531 1712.59411116531 7224.06429670783 3575.93191982584 7487.47426681507 4304.37290949006 5118.2165399682 8707.07329720249 4089.94239847989 3810.38213992531 4091.43624641803
POS_9208 5.612 495.11041 Flavonol base + 4O, O-Hex, 1MeO [M+H]+ C22H22O13 AFCDXKGLUDDXCK-UHFFFAOYSA-N COC1=C(O)C2=C(OC(=C(O)C2=O)C3=CC=C(O)C(=C3)O)C=C1OC4OC(CO)C(O)C(O)C4O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.737 414.119696844727 376.575788947191 136.775605614515 288.049308252574 490.147498938429 84.8188235152927 58365.0526175218 56245.8772436359 57421.3834171228 56450.3289042265 57415.7702262849 60359.4928654974 1511.06211818884 414.698206548123 1049.27245351899 332.888677484259 368.140614832211 418.337680406051 727.282029423009 486.467365653649 326.820743432034 6323.74305640817 1422.08558227335 731.103327276666 16847.3719267804 16555.6221702438 16895.3972463308
POS_9220 10.363 495.33987 Echinocystic acid [M+Na]+ YKOPWPOFWMYZJZ-PRIAQAIDSA-N CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O Lipids and lipid-like molecules Prenol lipids Triterpenoids 0.762 975.859521816903 813.289735207601 852.439868981575 644.143719184985 654.223904523718 1809.26880453027 126855.713508247 128438.91035063 118490.561790524 118487.038896714 117773.61313042 119944.750528167 2029.67365009261 2082.807282277 3962.37387376655 3686.16846332492 3210.68500909208 2814.41888559256 1950.5834030172 2299.82183605392 3684.10143830665 7342.78926029423 5308.9170782909 5156.14532225016 40692.7184727432 24686.8821571597 40761.6842375058
POS_9272 10.019 497.35699 Bryodulcosigenin [M+Na]+ FPMQKXQOBKDVHF-ZGUWQJCPSA-N C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C Lipids and lipid-like molecules Steroids and steroid derivatives Cucurbitacins 0.859 573.760848966853 777.54126311727 732.550730566573 837.303482959967 1466.27371408378 863.417701419614 143138.332086058 140639.019748317 247011.370949672 152883.00252721 261229.022531422 159185.068756412 5783.29861485851 4602.1107820521 4588.42533045975 5046.77025768861 5066.07991425515 2943.75069360204 490.113734469329 788.17797225622 1510.48258265483 1263.5153829909 1436.83820975445 1209.82277141023 47576.7026650926 58806.6809541671 47580.0889886841
POS_942 2.842 167.06876 (S)-Suspensaside [M+H]+ C9H10O3 UILPJVPSNHJFIK-UHFFFAOYSA-N COC1=CC=C(C(C)=O)C(=C1)O Organic oxygen compounds Organooxygen compounds Carbonyl compounds 0.73 3592.75126307522 4977.15564402152 6954.13012686092 4588.07827370837 5728.92414707627 3425.64080922672 47993.4559629979 45771.1400544509 43373.6180391723 42879.9377223988 44248.0548414998 43531.1532507718 6610.69488380369 6672.81545358891 3788.66065150047 5566.29689907284 8008.6476881043 5258.88713299222 5819.69929707004 6109.95592970368 5331.56043037027 6550.29862599277 6130.28206406779 6363.50822903083 15182.9690649117 14882.642942782 14867.8462459265
POS_9456 13.356 503.40588 Docosyl trans-ferulate [M+H]+ C32H54O4 USNYNNITUQSEEV-SHHOIMCASA-N O=C(OCCCCCCCCCCCCCCCCCCCCCC)C=CC1=CC=C(O)C(OC)=C1 0.765 27871.5335933484 53630.9757202002 53818.9296926617 61983.1096548851 58627.8581061567 58986.9572877434 15716.6288988703 9039.00565837463 12721.3357935966 6381.87425051283 14659.3143394105 14125.5193153033 66294.6271597863 12262.1524872111 12510.1028662501 12650.3398181603 17029.235657207 12856.8325378829 25604.8597748112 14880.4754326994 7143.20503717531 7098.27244283593 6986.96881812058 7561.88923830006 7755.46157215556 7781.8329871348 7774.17824496204
POS_952 12.628 167.14005 Dihydrojasmone [M+H]+ C11H18O YCIXWYOBMVNGTB-UHFFFAOYSA-N CCCCCC1=C(CCC1=O)C 0.715 24652.4734083387 27026.2367661777 26566.6834639954 21736.7051241011 20155.2482962195 20436.356051357 18753.8185680791 12225.21218512 8556.34965863538 15436.725272295 22330.4558040949 19727.0726916327 21075.676648272 18265.6975620971 21977.2697917091 19307.0662123165 16326.7797609743 22177.4538355212 39739.934433099 43733.8887056931 37473.8312728009 40531.2574747927 43230.7217454057 41924.0055182141 29810.248065082 33952.6293002234 29863.7190027021
POS_9542 8.038 507.2894 7-Hydroxy-4-[(3Z)-5-hydroxy-3-methyl-3-penten-1-yl]-4a,8,8-trimethyl-3-methylenedecahydro-2-naphthalenyl beta-D-mannopyranoside [M+Na]+ C26H44O8 JECOCDKQCZSANH-RFKAOMIISA-N CC(CCC1C(=C)C(CC2C(C)(C)C(O)CCC12C)OC3OC(CO)C(O)C(O)C3O)=CCO Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.859 79920.6171214777 84488.7972770144 79312.2132751875 88757.2101516703 88729.9108227645 92716.6989840065 28979.4451456649 28847.3967785341 29547.2819502617 29991.3736439879 31715.2239677451 24956.4852686857 2120.61645318019 1008.92722782871 1907.09920908764 1192.51051174843 1801.62671326862 2072.31084422463 1949.96688389801 2487.31392749383 2639.31892239559 3534.13885506172 2621.71896892667 1332.12847014779 23586.4051798963 22079.8839422651 23349.7439338569
POS_9575 5.587 509.13025 Syringetin-3-o-glucoside [M+H]+ C23H24O13 JMFWYRWPJVEZPV-AVGVHVDKSA-N COC1=CC(=CC(=C1O)OC)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C4=C(O2)C=C(O)C=C4O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.828 194.721676906158 303.988035600629 319.391013737157 492.138679402735 309.984839213905 407.532051256034 38748.0615146874 36898.345587438 37304.0836952171 37987.317183987 38863.4174300746 39965.0870259041 7037.18391022067 8670.47117956945 5467.91712412321 7950.60201181708 9544.13953224536 5387.19541067532 397.156020640796 276.042737533202 318.336354198991 504.471303439698 342.021037272774 672.270856919993 12073.947182545 12074.0036077556 12320.6693005903
POS_9580 4.516 509.17398 Scutellarioside II [M+H]+ C24H28O12 MVTLXFDHKDVAIC-LQQBYVAQSA-N OCC1OC(OC2OC=CC3C(O)C4OC4(COC(=O)C=CC5=CC=C(O)C=C5)C23)C(O)C(O)C1O Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives 0.817 25699.6672743798 26669.2324102833 27074.1336846971 29005.6882748521 29586.8458244602 32481.3046055154 80772.2448511883 76753.2947064007 78963.7994411282 77443.1955488955 80985.0930812283 76852.2132786951 72884.0493338264 73632.1953775703 70667.0083358943 70832.318860672 71096.9925094938 69581.1646584923 105910.996963006 111223.099618 116793.615342802 125531.910659361 112209.276773283 118753.540249069 73115.7973650097 75737.2808861044 75193.5060558343
POS_9605 11.804 510.34933 1-Heptadecanoyl-sn-glycero-3-phosphocholine [M+H]+ C25H52NO7P SRRQPVVYXBTRQK-XMMPIXPASA-N CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P]([O-])(=O)OCC[N+](C)(C)C Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines C04230 0.733 10354.2340562806 16062.5270195432 14339.9453952924 14546.4211392041 19975.3934023545 21118.725571226 27712.7367891114 29717.5865697167 29332.7976079771 36455.7312503889 33491.2857935801 31729.8257711275 67418.4787116449 5871.23975836485 75213.124879332 72890.0102792219 71918.8215160572 72607.590898381 44446.6493733808 7037.79920989159 37375.7463490857 42907.3650000741 51838.4267876442 49477.7224523289 36404.9487949819 36415.5614057267 35943.3437936714
POS_9617 4.425 511.2345 Roccanin [M+Na]+ C28H32N4O4 PDLPVRYEPINIBU-YCAMKHIRSA-N O=C1C[C@@H](NC(=O)[C@H]2CCCN2C(=O)C[C@@H](NC(=O)[C@@H]3CCCN13)C4=CC=CC=C4)C5=CC=CC=C5 Phenylpropanoids and polyketides Macrolactams 0.72 2475.34212510362 2850.88805048157 3868.82681425065 2705.26933423103 4495.28535714412 2273.56528906745 6849.86767749796 11876.6424287949 7953.18069180673 10239.9445437855 9510.66945089431 13609.7981160619 99601.1459515141 95501.1176776995 101430.166272976 96283.9677997068 110288.748959817 98497.5252594421 6612.44951665793 6350.57367576438 6481.66751505275 5780.48197530693 6196.90343777961 7996.58732814307 37879.6070241843 37670.5000597237 37441.5313160591
POS_962 5.859 168.10155 5-Acetyl-2,6-dimethyl-2,3-dihydro-1H-pyridin-4-one [M+H]+ C9H13NO2 ZVVZLQBYQRVNQJ-UHFFFAOYSA-N CC1CC(=O)C(=C(C)N1)C(C)=O Organoheterocyclic compounds Pyridines and derivatives Hydropyridines 0.796 1366.33323467841 1227.07153066118 1719.31566901228 636.376603564335 2112.93712473402 752.539887296405 35277.5796270869 33282.9321711506 33356.3031140175 34618.441232008 33851.0643234377 37262.0262454184 6920.53354686327 6185.94691341913 6252.04723381362 6738.03989595647 5821.55381486775 7322.362392333 3664.00179011257 4199.50832018511 3293.53995945616 4204.49874552726 3680.54086096813 3171.7414064071 12023.8653696906 11952.7571152386 11952.0298629746
POS_9661 8.923 513.35272 Alisol A [M+H]+ C30H50O5 HNOSJVWYGXOFRP-UNPOXIGHSA-N CC(CC(O)C(O)C(C)(C)O)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1 Lipids and lipid-like molecules Prenol lipids Triterpenoids 0.832 327.631535077725 347.258631232486 515.427635816165 166.349635938886 100.086093238696 86.986746144357 951057.358796394 981617.460692598 930746.220229716 935499.092289417 879125.762111075 1003711.39689591 4735.40675012741 9225.22858140627 8214.26439135822 9501.92822756794 9174.88896754999 8892.13970965715 881.476147522812 569.297270582488 1186.57189073148 1161.37788211445 994.161962446541 410.237761170488 373093.566477507 425741.326545155 373488.362503876
POS_9683 6.917 515.11414 Andrographidin B [M+Na]+ C23H24O12 JCUIPEIMZRLNKQ-BSTKLLGTSA-N COC1=CC(=C2C(=O)C=C(OC2=C1OC)C3=C(O)C(=CC=C3)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 0.849 885.449441070788 710.984401771958 780.123025168756 684.754253806056 696.415258632673 543.49922932231 539.468794976299 410.375045743263 1355.45286897119 612.452246210094 1698.25233078118 368.249429621767 2221.08220941392 2571.65942332776 2347.59837158681 1865.47752971504 2209.13691581928 2340.16763859558 29494.5519118864 30976.3174702555 32033.3550912678 31578.2815124765 31501.9668055845 32459.4902968923 5470.63266685353 5304.77221311257 5470.41163479779
POS_9685 5.601 515.1488 [(1S,4Ar,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate [M+Na]+ C24H28O11 DQTBTFHCLVMGBP-WXUDOLSOSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(COC(=O)\\C=C\\C4=CC=C(O)C=C4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.824 10171.6687513815 10013.4280084455 10154.9222380417 11210.7137658431 10245.5851654939 11486.689812228 100177.003317874 89555.9816115178 96652.8438012869 98961.2912787403 93056.8628612945 92516.2414132127 58178.5965262604 66521.6356603435 56186.0574277231 64603.18996707 60219.5482434595 63011.0719284512 128062.579771357 129108.523357329 129458.54070382 126414.465282758 125201.469915098 132436.878093054 70181.7807510334 71027.4767129919 71025.6558198491
POS_969 5.302 169.12025 Geranic acid [M+H]+ C10H16O2 ZHYZQXUYZJNEHD-VQHVLOKHSA-N CC(C)=CCCC(C)=CC(O)=O Lipids and lipid-like molecules Prenol lipids Monoterpenoids C16461 0.71 15086.5999376263 18892.916732486 16570.9372119902 14133.1198879815 16170.835498459 13919.7758972525 39527.7202927084 40118.4974143345 38779.496481064 38759.2720622828 42520.0957801929 40133.3144587011 17437.0547012428 17448.1997318319 16677.4449131623 20183.6985214132 16382.310615121 19008.7132537 12563.9674965558 12309.3713907244 13837.1032200139 13687.4989274071 23016.0847215685 21765.0179553198 24742.7266228336 26240.0336786443 24097.5078770298
POS_9694 6.656 515.20825 6-O-beta-D-glucopyranosyl-1-O-[(2,6,6-trimethyl-1-cyclohexen-1-yl)carbonyl]-beta-D-glucopyranose [M+Na]+ C22H36O12 URTXXFGOVQACIC-UHFFFAOYSA-N CC1=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 0.822 5951.66858083749 7027.16549364573 7149.91588243218 7084.66529006158 6918.11448641585 7577.4231465832 45948.9052835456 41644.5596608467 41902.2600310414 43087.5286925068 44162.8296773981 42364.5524467763 5762.96159198799 5937.2762247579 5700.62631382672 6216.37199000154 6257.13904791931 6109.8004909036 15582.1233788709 16280.4032912925 17033.5098932557 17531.8615101344 16138.7598377398 18241.7043668905 15889.5056060416 15890.5408272831 16409.6910841653
POS_9696 5.239 515.24445 Telmisartan [M+H]+ C33H30N4O2 RMMXLENWKUUMAY-UHFFFAOYSA-N CCCC1=NC2=C(C)C=C(C=C2[N]1CC3=CC=C(C=C3)C4=C(C=CC=C4)C(O)=O)C5=NC6=C(C=CC=C6)[N]5C Benzenoids Benzene and substituted derivatives Biphenyls and derivatives C07710 0.757 12022.8880283197 10859.7544192164 10833.4462577394 11686.8201626064 10170.7938685721 10664.0179760855 32037.196641017 31246.8983224478 31394.3245934686 33603.1136586464 39887.6769325151 27768.1416886763 17973.4959736213 18197.0461875258 16859.0315091619 13198.7402291557 12962.7759459702 19186.9387787674 9123.83333251255 10331.6757955797 13725.793459945 13388.6205102778 7720.90767913986 11764.7632491764 18299.349005018 15406.4090884353 18269.5247990162
POS_9763 11.528 518.32104 (2-Hydroxy-3-octadeca-6,9,12-trienoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate [M+H]+ C26H48NO7P MRTUWVDDQVMUCR-UHFFFAOYSA-N CCCCCC=CCC=CCC=CCCCCC(=O)OCC(O)CO[P]([O-])(=O)OCC[N+](C)(C)C Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 0.707 233620.821286763 268995.761324358 264947.773438824 259624.102830298 282718.66828342 269813.431210012 300420.33653285 297880.78398446 289942.421457111 271781.012674478 279096.987126013 269661.702896323 3244763.97785747 3279952.96885167 3261789.77380552 3523136.37591528 3195161.21060585 3697328.19005219 928463.059584532 867211.396730919 889929.941118158 875170.770991704 993709.132182468 963137.419697362 1329019.17492354 1322532.48103103 1322445.50151726
POS_9786 5.65 519.23956 [(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 8-methylnonanoate [M+Na]+ C22H40O12 QEGXBXBKQLQOHP-HSZKHKTISA-N CC(C)CCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O Lipids and lipid-like molecules Saccharolipids 0.821 2869.74516459398 3551.73621828808 4330.31803379315 3932.19888504215 3603.91510274568 2379.55375856792 49291.7968239853 58143.130863363 48598.9450021844 52808.478239023 56587.8306615419 53734.1568158516 4181.89759587589 5120.75147379988 3143.94032749209 2741.51272771912 2174.27359543683 6974.26162793015 7869.9482904158 2316.04147296876 1942.27073201939 2629.92523198077 2223.12069373122 2064.87841210864 25920.6834915767 26626.7572133099 26982.1337127514
POS_9788 6.343 519.25201 2,4a,6-Trihydroxy-8-isopropyl-1,1-dimethyl-2,3,4,4a,5,10,11,11a-octahydro-1H-dibenzo[a,d][7]annulen-7-yl beta-D-glucopyranoside [M+Na]+ C26H40O9 XQWLUDAZDUBMCD-AVRSQHCNSA-N CC(C)C1=CC2=C(CC3(O)CCC(O)C(C)(C)C3CC2)C(=C1O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.789 12067.4975530985 15510.5604228605 18801.996139188 13536.7946064526 18766.4037542838 18656.3745518269 30279.9441233044 31122.0392685394 30320.0028877285 25792.4118126776 32841.7818287246 33775.4603909741 831.866664001965 1184.47089223801 1492.16071785717 1910.51410809066 1534.25816939164 1696.6082409571 903.998767357391 834.467026104494 769.037185808664 1078.480940104 1116.27828185965 876.485229513785 2635.07277558239 2634.97799894696 2709.94420380452
POS_9790 8.056 519.25421 Genistein 7-O-beta-d-glucoside-6''-O-malonate [M+H]+ C24H22O13 FRAUJUKWSKMNJY-RSEYPYQYSA-N OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC(=C3C(=O)C(=COC3=C2)C4=CC=C(O)C=C4)O)C1O Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides 0.788 7769.0739634046 12783.122457845 12616.3049558277 12555.9499474889 8534.96014084501 15644.2880743863 6318.85189365416 5422.44563556816 7999.93254109452 6398.98874807235 7925.77847098809 8861.95582372097 49497.1746503615 48269.8437975127 48546.1013435599 46212.09730527 44959.2245594826 45679.6627115029 43087.3244234882 45712.6215380512 47765.2978240232 46003.0976890302 47038.2849356902 45801.8117906921 24132.0771201424 22569.8803735099 24119.5263494348
POS_9868 11.193 522.34839 (2-Hydroxy-3-octadec-9-enoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate [M+H]+ C26H52NO7P YAMUFBLWGFFICM-UHFFFAOYSA-N CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO[P]([O-])(=O)OCC[N+](C)(C)C Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 0.758 76081.7816332712 75135.9090577254 77848.1654705449 79825.3157473153 80104.6056186647 88982.3712587625 12143.1049304176 11597.6927278206 12593.8009171457 10768.5830580166 11679.9553156578 11596.6343130693 113748.953891955 118140.719996946 117782.702940282 123989.604225288 119381.615821005 119074.381822562 116418.742142537 132359.821039832 118697.620435523 129138.459070159 123908.879247336 128650.707138517 79853.1726429368 79852.9081573046 78353.7874828495
POS_9881 6.284 523.14343 5-Hydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one [M+H]+ C24H26O13 CVEQISBYHSILGF-UHFFFAOYSA-N COC1=CC(=C(C=C1O)C2=COC3=C(C(=C(OC)C(=C3)OC4OC(CO)C(O)C(O)C4O)O)C2=O)OC Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides 0.84 578.845295086481 738.732586132131 749.796911690867 622.433629279149 446.449634386455 879.22266014858 46099.7662321302 45238.635079079 43034.9182347492 42582.5948677761 44832.2495070864 44184.6950081248 68.5918062984688 181.83363839899 234.673837105271 291.648360424454 143.927267846872 225.153519492656 619.908967625876 577.147520884872 351.779989193123 272.491005538202 414.905459315753 564.015725250943 13885.2343195616 13641.5626853456 13885.314574848
POS_9911 12.01 524.36462 1-Stearoyl-sn-glycero-3-phosphocholine [M+H]+ C26H54NO7P IHNKQIMGVNPMTC-RUZDIDTESA-N CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P]([O-])(=O)OCC[N+](C)(C)C Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines C04230 0.833 15158.0563934741 10401.5685884514 11270.8106495023 17049.6315703515 10756.0336238392 12844.9117630229 37500.6028953793 42775.7238536336 43744.6730990188 44761.4832146389 55097.4912488205 42957.0992228062 99544.8023862803 113492.411539049 116717.867289129 104140.000237696 105815.267217449 108849.756175064 68675.4704529461 69112.61654495 66118.4255838459 72749.4580438541 76451.250102804 78830.6348377942 56985.5910080701 60081.2249171472 57010.5958300519
POS_9918 5.109 525.28864 4,4,8,10,14-Pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,5,6,7,9,15-hexahydro-1H-cyclopenta[a]phenanthrene-3,16-dione [M+K]+ C30H46O5 PGQUPZCFLHXEHV-UHFFFAOYSA-N CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O Lipids and lipid-like molecules Prenol lipids Triterpenoids 0.738 6244.27180306054 5853.61314081239 9700.20301164762 7193.93320174203 7406.82234793329 7932.23807880135 16525.6576385603 17617.720187992 19149.5804223147 20942.2497685378 21371.9270962323 21330.8450905281 17318.5542143455 17051.2129075916 17844.6174673442 20125.8471171959 18567.210167909 17400.4974966798 9358.66337020159 9818.38007253918 8471.66384915493 11767.8083121849 10133.6778225425 11719.9264451174 13888.6226199627 13808.1389271794 14687.4873848517
POS_9944 6.038 527.14752 (1S,4aS,7aS)-7-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid [M+Na]+ C25H28O11 VTQUQEWGIJRVHB-VHPPWYILSA-N OCC1OC(OC2OC=C(C3CC=C(COC(=O)C=CC4=CC=CC=C4)C23)C(O)=O)C(O)C(O)C1O Lipids and lipid-like molecules Prenol lipids Terpene glycosides 0.723 238.860911253978 497.511482072773 344.910562399151 809.592719928605 512.926385202316 639.109974524501 36189.8809896049 35252.7985468342 37551.8383601128 37841.5028917749 37843.9340206079 34465.3312089177 10071.4698198958 10243.7417168697 10886.3127671586 10090.8214439493 7237.23439066706 9931.54866296272 19268.659657981 22250.8376122523 25018.3214924331 22633.6352745963 25157.1894702272 24113.9369459696 14257.3071726155 14269.2722940389 13662.7050885095
POS_9981 5.384 529.1463 Hypocrellin B [M+H]+ C30H26O10 APTUSGMALOMQQL-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(OC)=C3CC(C)=C(C(C)=O)C4=C(OC)C(=O)C5=C(O)C=C(OC)C6=C1C2=C3C4=C56 0.773 18281.0637566846 15089.5728597064 14790.4024701253 12291.9229700219 1435.55346044661 1388.24797160278 2029.20395904209 5514.7110714648 23208.0225132105 24305.6797829407 2616.58054964505 1819.85515553647 37917.8626364472 843.684032582834 39828.3686359626 640.525364051312 36222.8223768427 28992.2465742492 627.932312955168 27968.630735527 30002.4359945645 608.382020208002 828.950761566071 881.722078539367 4420.33375862411 24711.3426904712 24818.117090043
POS_9985 6.39 529.25366 Chaetoglobosin C [M+H]+ C32H36N2O5 RIZAHVBYKWUPHQ-MASOQXDXSA-N C[C@H]\\1C\\C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]4[C@H](CC5=C[NH]C6=CC=CC=C56)NC(=O)[C@@]24C(=O)CCC(=O)C(=O)\\C(=C1)C Alkaloids and derivatives Cytochalasans Chaetoglobosins 0.709 1720.62164860561 738.069401583323 1417.11787955824 1399.52503295205 1134.65210938877 1298.70703784346 83467.9748928988 51024.9558281933 65749.63555908 43223.2596715694 54432.5126470113 65282.4319638657 1293.99907689842 1814.90231321805 1301.2856383059 582.232377483144 579.072238082005 1024.25607769011 3024.72375906218 2933.01437535727 2994.53889417183 2655.71558191721 2555.53712741335 3148.69678495559 11326.642086571 10522.2398422385 11335.1807279971
POS_9996 11.932 529.38251 16-hydroxy-2,2,4a,6a,6b,11,11,14b-octamethyl-4H,4bH,5H,6H,7H,8H,9H,10H,12H,12aH,14H,14aH,15H,16H,16aH-piceno[3,4-d][1,3]dioxine-8a-carboxylic acid [M+H]+ C33H52O5 VWEPILNMGZRUTF-DKPBLTRPNA-N O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C6OC(OCC6(C)C5CCC4(C)C3(C)CC1)(C)C 0.852 14092.0315267951 20645.9273551676 15631.4707293175 21904.5073117283 17621.270788482 18413.1170500669 457910.474633817 501925.482463024 483518.564031272 449653.242134633 523193.525203366 455541.348761656 15040.0930381135 27576.5373741018 21145.7546771588 23496.8310582192 21817.3935835028 17606.7530716599 1999.19029650878 4443.55192804055 3333.88747849823 2911.97340390626 867.462157871348 1485.29241537083 158765.849157834 158797.36268296 163545.121657029