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 锛圠CA锛?[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 5181