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 é”›åœ CAé”›?[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 |