POS_10 |
0.657 |
69.03299 |
Furan |
[M+H-H2O]+ |
C4H4O |
YLQBMQCUIZJEEH-UHFFFAOYSA-N |
C1=COC=C1 |
|
|
|
|
0.751 |
59903.5470625332 |
60683.3239883573 |
55052.7453277534 |
64813.7951135518 |
58883.2976607048 |
59457.6994119833 |
173197.705389959 |
180188.510367108 |
188369.834726575 |
186956.4583857 |
184510.623979227 |
191184.050693693 |
115313.878206323 |
119106.930008441 |
121763.215262332 |
129851.533094139 |
114487.569908624 |
124474.700650118 |
115831.567983983 |
108569.681002679 |
129439.119924534 |
130623.58897228 |
118474.121597588 |
120194.91561293 |
121176.000039224 |
123020.460253279 |
119796.749471982 |
POS_10025 |
5.521 |
531.14697 |
Xolegel |
[M+H]+ |
C26H28Cl2N4O4 |
XMAYWYJOQHXEEK-OZXSUGGESA-N |
CC(=O)N1CCN(CC1)C2=CC=C(OCC3COC(C[N]4C=CN=C4)(O3)C5=CC=C(Cl)C=C5Cl)C=C2 |
Organoheterocyclic compounds |
Diazinanes |
Piperazines |
|
0.781 |
9970.88027370532 |
11877.4079301368 |
14199.8221009738 |
19560.7567599783 |
24467.2529347401 |
31793.418572675 |
70002.1551509971 |
62678.9955302865 |
55200.0535318982 |
52055.6157119884 |
4112.98935102392 |
46939.7691835771 |
187440.246203859 |
182990.572520023 |
151457.173403386 |
8265.14676143815 |
5942.94188325031 |
58482.7430581969 |
26481.8924178267 |
21621.4745816829 |
16604.0965128943 |
24022.8732678863 |
3128.69215831338 |
18911.3034343242 |
13042.1477932693 |
13000.0743391575 |
28759.8418570788 |
POS_1007 |
5.94 |
171.13583 |
gamma-Decalactone |
[M+H]+ |
C10H18O2 |
IFYYFLINQYPWGJ-UHFFFAOYSA-N |
CCCCCCC1CCC(=O)O1 |
|
|
|
|
0.727 |
6764.63351025414 |
7612.05885838976 |
7697.86208196491 |
6655.8694283156 |
7488.87404799907 |
7109.08458672781 |
81203.5375146591 |
83535.4801535681 |
85957.4176967796 |
83221.3455661088 |
86061.5726015122 |
86512.6448714859 |
12509.0422016038 |
14315.0008197881 |
18123.6965239099 |
16672.218539669 |
19644.2617147291 |
27320.1300977663 |
18666.1671674802 |
18656.2367198895 |
16076.6068408124 |
20436.4481854995 |
16239.9457796337 |
18931.5592626958 |
36547.4028050118 |
38925.1206560186 |
36523.412079325 |
POS_10076 |
4.319 |
533.15771 |
2-(4-Hydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
[M+Na]+ |
C24H30O12 |
KBDOXLBZVFQTMH-RXRQAHPVSA-N |
CC1CC(=O)C2(O)C1C(OC=C2C(=O)OCCC3=CC=C(O)C=C3)OC4OC(CO)C(O)C(O)C4O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.782 |
16374.8441136251 |
15771.0916062107 |
15032.8267846112 |
14652.0356042612 |
16303.6938216914 |
14996.2859291095 |
7205.297365377 |
4180.04852638772 |
6309.9893856117 |
6211.35622737506 |
4265.11303334077 |
4187.71043751559 |
653.438785064352 |
416.579448080974 |
556.423094669344 |
725.382880133486 |
813.806182764473 |
910.751624379334 |
5237.10466708877 |
5348.75295243438 |
11541.5807112471 |
11249.2706683109 |
931.74971112446 |
1335.04483081154 |
4365.00000657601 |
4725.56166083399 |
4163.43468993316 |
POS_10084 |
7.855 |
533.2558 |
2-[(2R,4As,8S,8aS)-8-[2-[(4aS,7R,8aR)-7-(1-carboxyethenyl)-1-hydroxy-4a-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]ethyl]-4a-methyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]prop-2-enoic acid |
[M+Na]+ |
C30H38O7 |
BSSWIRVAMSGQMG-RTTXQYISSA-N |
CC12CCC(CC1C(CCC3(O)C4CC(CCC4(C)C=CC3=O)C(=C)C(O)=O)C(=O)C=C2)C(=C)C(O)=O |
Lipids and lipid-like molecules |
Prenol lipids |
Sesquiterpenoids |
|
0.734 |
9887.82030877291 |
8934.69967022245 |
9077.24434493956 |
10183.4630573985 |
9815.55219999102 |
10107.5283379305 |
11103.3353869629 |
15548.0973092451 |
10391.5797408512 |
8302.78984622507 |
20707.3814717438 |
10127.4043769057 |
198.803070092727 |
481.348336897272 |
129.725500061872 |
1292.89106320349 |
315.021324466802 |
622.874709733877 |
3676.34359211934 |
640.277866244393 |
723.488700650695 |
288.929323640712 |
353.823475189843 |
243.351600415171 |
4853.26456234243 |
4859.69672416314 |
4147.08402884162 |
POS_10094 |
13.395 |
533.41199 |
Biochanin A 7-O-beta-d-glucoside-6''-O-malonate |
[M+H]+ |
C25H24O13 |
VRCBYTZZZFFKEN-RBZNUJCTSA-N |
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O |
Phenylpropanoids and polyketides |
Isoflavonoids |
Isoflavonoid O-glycosides |
C12625 |
0.825 |
63235.5446656989 |
55152.0448536825 |
50528.1666656131 |
58546.7901579688 |
55341.8383647673 |
62080.608220036 |
156807.568375558 |
178880.218541477 |
196879.195430278 |
186528.953353473 |
169850.513563624 |
196064.977231752 |
73605.6774299423 |
77874.089503214 |
68432.7223477428 |
74275.3670675079 |
77552.121257079 |
69507.7320742719 |
31370.8713789681 |
26992.3499734663 |
26235.3130673277 |
22426.542084904 |
27109.8745288848 |
27934.6317086153 |
96491.0633272326 |
96842.4192249699 |
98623.6000693027 |
POS_10126 |
12.922 |
535.26733 |
3-Deoxo-3-beta-Acetoxydeoxydihydrogedunin |
[M+Na]+ |
C30H40O7 |
HNFPPWVGLWDXQQ-UDYWQXAESA-N |
CC(=O)OC1CCC2(C)C3CCC4(C)C(OC(=O)C=C4C3(C)C(CC2C1(C)C)OC(C)=O)C5=COC=C5 |
Organoheterocyclic compounds |
Naphthopyrans |
|
|
0.777 |
9528.12945761276 |
8945.48500053222 |
7561.94741839943 |
9134.75510158492 |
8266.25138326762 |
7775.89969007231 |
78536.41335353 |
86062.8837508003 |
97321.1272673314 |
97783.1498333159 |
88125.7572011818 |
95512.062714364 |
5442.5423868904 |
5941.47238177845 |
7836.17272124358 |
7382.62482679164 |
6674.06263437348 |
6724.26273056377 |
85085.6538196631 |
85351.8161271822 |
85212.4750814084 |
79718.1055695135 |
81529.2061758481 |
80950.5622822494 |
57336.9900477069 |
57361.6659449291 |
58168.2843073936 |
POS_1015 |
4.995 |
172.13252 |
1-(Aminomethyl)cyclohexaneacetate |
[M+H]+ |
C9H17NO2 |
UGJMXCAKCUNAIE-UHFFFAOYSA-N |
NCC1(CCCCC1)CC(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.808 |
45853.1242837916 |
48270.2752262858 |
49584.368624263 |
48411.2160974588 |
48192.7985993526 |
48131.3884119274 |
147136.848961676 |
144670.059434005 |
144255.339932912 |
147880.205060541 |
148484.119658472 |
152550.903378286 |
384518.692278556 |
398399.961356679 |
383892.205629849 |
385424.585820253 |
402741.193044509 |
395485.968339546 |
51619.3076882832 |
50183.4414150956 |
49993.4570639 |
50953.2064555669 |
55058.6479155822 |
51875.2735468831 |
157080.853835219 |
157080.130863749 |
158813.284032775 |
POS_10190 |
9.823 |
539.29858 |
Cucurbitacin D |
[M+Na]+ |
|
SRPHMISUTWFFKJ-UHFFFAOYSA-N |
CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Cucurbitacins |
|
0.701 |
1910.90344673036 |
766.438412948686 |
825.606939749693 |
260.532179799773 |
586.222108792314 |
641.135274123376 |
9871.5902482651 |
4727.56792243407 |
3883.99090947154 |
3154.57076695222 |
1653.8774100501 |
1967.59183600401 |
605.263613609338 |
872.262354541142 |
729.646224304115 |
569.252808958085 |
919.697190479259 |
769.492698101135 |
148207.701469561 |
150841.403739754 |
145148.55207805 |
147687.051023666 |
141453.609331986 |
154136.917468091 |
33677.5514824179 |
33788.5707950624 |
33788.3984638071 |
POS_10237 |
14.303 |
541.38641 |
18-Deoxyleucopaxillone A |
[M+H-H2O]+ |
C34H54O6 |
FPMMXOUBTPOZNW-IOECRQIBNA-N |
O=C(OC(CC(OC(=O)C)C(O)(C)C)C(C)C1CCC2(C)C3CC=C4C(CCC(=O)C4(C)C)C3(C)CCC12C)C |
|
|
|
|
0.768 |
11466.3719566386 |
26362.3354131676 |
18128.8959110794 |
17273.5364751495 |
19010.9680147406 |
15944.9193487491 |
1204971.8772125 |
1540923.92786999 |
1535928.54949324 |
1475628.41024614 |
1475370.25907907 |
1488785.59654666 |
187819.401285726 |
167046.599630812 |
163714.619598619 |
145075.082552142 |
164380.873043618 |
162903.862060464 |
34918.7710355653 |
20551.6988689771 |
17604.6082726913 |
22626.3899132467 |
35145.7934497921 |
31696.4382782401 |
612814.117301007 |
583868.700093907 |
602270.999642283 |
POS_10243 |
6.007 |
542.21533 |
Oxalicine B |
[M+Na]+ |
C30H33NO7 |
GADSICAILMLRQB-GVRUMSNVSA-N |
CC(=C)[C@]1(O)CC[C@]2(C)[C@H](CC=C(C)[C@]23OC4=C([C@@H]3O)C(=O)OC(=C4)C5=CN=CC=C5)[C@@]16CCC(=O)OC6 |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene lactones |
|
0.816 |
152.035929099477 |
391.403609869607 |
251.86088286139 |
330.319951588044 |
296.215051015797 |
497.916106696983 |
77045.9274433772 |
82349.4136289988 |
86769.5071137071 |
85680.6402595825 |
98171.9492504149 |
98132.8726773381 |
271.457878101319 |
571.319726110086 |
454.647682233505 |
701.247411109743 |
262.836266799459 |
442.579095491147 |
382.514046687313 |
1003.1844675208 |
1321.40142281304 |
1037.15839887361 |
1062.38902654142 |
670.396920351718 |
12940.8141315132 |
12945.2173671763 |
11497.85149651 |
POS_10266 |
6.545 |
543.3125 |
Puberanidine |
[M+H]+ |
C30H42N2O7 |
VSUODASNSRJNCP-WGVBKJPXSA-N |
CCN1C[C@@]2(CC[C@H](OC)C34[C@@H]2CC(C13)[C@@]5(O)C[C@H](OC)[C@H]6C[C@@H]4[C@]5(O)[C@H]6OC)OC(=O)C7=CC=CC=C7N |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.777 |
2842.21668037682 |
1818.83007113247 |
632.995806404917 |
979.959329936968 |
3073.91065799277 |
2488.45666515736 |
200172.592388382 |
187259.7226118 |
198048.258284325 |
196387.468486126 |
197334.506673664 |
199388.287652911 |
101.565498417258 |
302.225881969039 |
228.67462265309 |
109.287995412807 |
466.664856561521 |
559.439244017056 |
1415.48957637364 |
1843.58608660637 |
885.248742672303 |
1667.67746628027 |
1833.40576650437 |
1258.68685704359 |
41652.2783439511 |
42650.5225690956 |
42651.0011716987 |
POS_10285 |
14.066 |
543.48907 |
7,7',8,8',11,11',12,12'-Hexahydro-y,y-Carotene |
[M+H]+ |
C40H62 |
OVSVTCFNLSGAMM-OUOOUFEBSA-N |
C(=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=C(C=CC=C(C)CCC=C(C)CCC=C(C)C)C |
|
|
|
|
0.769 |
44740.6546895771 |
41940.1476085725 |
40635.6235889172 |
28860.0202118329 |
1324.60848871382 |
1450.41101256517 |
22141.2417943413 |
65024.875479056 |
74620.3539611503 |
120256.168865805 |
123481.832025895 |
113205.654423932 |
1548.17895307814 |
47395.2277656302 |
42943.0048766199 |
36374.6625369201 |
35940.5962268673 |
33902.0792895951 |
36255.0565397943 |
24548.0880405736 |
27976.9334088153 |
71827.2849359282 |
46788.6816599534 |
39238.0176771234 |
9985.26775068444 |
24463.6301777314 |
10239.7989646031 |
POS_10311 |
5.811 |
545.1947 |
2-(Hydroxymethyl)-6-[5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol |
[M+Na]+ |
C26H34O11 |
RWEVZSYWIIZZFV-UHFFFAOYSA-N |
COC1=CC=C(C=C1OC2OC(CO)C(O)C(O)C2O)C3OC4=C(OC)C=C(CCCO)C=C4C3CO |
Phenylpropanoids and polyketides |
2-arylbenzofuran flavonoids |
|
|
0.795 |
55062.1412420925 |
55831.0945976932 |
50428.8413515871 |
54464.1124154996 |
59493.2878155663 |
58767.0146286785 |
16080.0550499725 |
14653.8940242108 |
15400.1994346407 |
17280.1567247153 |
15929.388802956 |
16192.9369245451 |
7505.95903819581 |
7730.7485668011 |
7838.01239261666 |
8966.81677561024 |
8735.39666184536 |
7696.4040427022 |
10791.365839981 |
13232.8638746859 |
10895.3059559574 |
11918.6582295441 |
11057.5162531564 |
12902.2523921918 |
21700.5713891106 |
20808.1713465968 |
21031.7330384791 |
POS_10312 |
4.284 |
545.19489 |
3-[[2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxybenzofuran]-5-yl]propyl beta-D-glucopyranoside |
[M+Na]+ |
C26H34O11 |
DVWKMCPPEMUHBE-RAGYRXETSA-N |
COC1=CC(=CC=C1O)C2OC3=C(OC)C=C(CCCOC4OC(CO)C(O)C(O)C4O)C=C3C2CO |
Phenylpropanoids and polyketides |
2-arylbenzofuran flavonoids |
|
|
0.787 |
21147.2191561541 |
22122.5103420793 |
21539.5081429622 |
21568.8668666061 |
23704.5831620001 |
21240.8379798892 |
10318.7539045887 |
8223.77473141569 |
9173.51617397774 |
9161.21591545819 |
17884.1881419217 |
15013.8365569998 |
6856.51922968909 |
3913.26047890996 |
4165.17041407082 |
3389.50263457095 |
4181.5652651631 |
3958.870170584 |
1936.74137458063 |
1922.39803168337 |
3542.53186769308 |
3894.51366624412 |
2635.60761944911 |
3547.73400241227 |
7415.98018081503 |
7002.10864911375 |
7415.54951354646 |
POS_10330 |
13.412 |
545.38013 |
Ganoderic acid Mi |
[M+H]+ |
C33H52O6 |
DOGNEMJACWRRLK-NDENLUEZNA-N |
O=C(O)C(=CCCC(C)C1CC(O)C2(C3=C(CCC12C)C4(C)CCC(OC(=O)C)C(C)(C)C4CC3OC)C)C |
|
|
|
|
0.773 |
15337.8592121661 |
14284.3510361333 |
15018.4136151626 |
7529.25694386859 |
14731.1659720117 |
10682.7487537691 |
415279.983346599 |
379953.962356619 |
398656.966901473 |
367660.47667713 |
415006.784450917 |
420626.335363432 |
49006.7345094211 |
42046.8661188605 |
41487.3927923325 |
44783.9051854421 |
43436.0516676064 |
43532.2816589273 |
8684.70231302642 |
5732.71749986672 |
6253.8551707567 |
4363.03618044041 |
6207.47102028901 |
4778.49051633778 |
111003.142114652 |
111958.646832177 |
116724.93265401 |
POS_10368 |
5.425 |
547.18805 |
[4a,7-Dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate |
[M+Na]+ |
C25H32O12 |
LGFYNKGLEKBLDA-VMPITWQZSA-N |
COC1=CC=C(C=CC(=O)OC2CC(C)(O)C3C(OC=CC23O)OC4OC(CO)C(O)C(O)C4O)C=C1 |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.749 |
43724.6728371751 |
8951.46383379782 |
21277.0221873294 |
28891.0733627607 |
29223.8272665696 |
24956.1165609947 |
23189.1421325398 |
29476.8927144102 |
34282.1743019578 |
34733.2870163449 |
33546.787835375 |
36909.6038349294 |
5572.95930583898 |
15227.3513562309 |
17020.203942207 |
18040.5238270885 |
15410.866848305 |
15279.0316108298 |
7437.11394604692 |
5990.80160953158 |
7998.11850114818 |
6208.88436364963 |
18498.1707410588 |
6818.25917846211 |
27325.2188854796 |
27322.7769374951 |
28758.5763295008 |
POS_10397 |
14.206 |
547.46863 |
3-{7-[5-(1-hydroxynonadec-4-en-1-yl)oxolan-2-yl]heptyl}-5-methyl-5H-furan-2-one |
[M+H]+ |
C35H64O4 |
RLULTXPVFIKVJD-WIGRTZCBNA-N |
O=C1OC(C=C1CCCCCCCC2OC(CC2)C(O)CCC=CCCCCCCCCCCCCCC)C |
|
|
|
|
0.849 |
1429641.35546112 |
1588932.16520055 |
1593054.97449673 |
1572013.52509765 |
1600180.6483497 |
1539081.80534661 |
170595.748817377 |
165451.807209683 |
176434.508439859 |
165195.665131764 |
167287.325597738 |
165145.201072349 |
821112.511167761 |
731026.414691101 |
762112.11789161 |
700538.130719027 |
812667.202580061 |
798392.14931162 |
536621.151730935 |
568962.751402197 |
595047.348453172 |
612202.401280022 |
611639.266979195 |
594151.181716882 |
862267.9131826 |
837080.551233456 |
862230.999165291 |
POS_10457 |
5.728 |
551.22412 |
Satratoxin H |
[M+Na]+ |
C29H36O9 |
MUACSCLQRGEGOE-MOCAONITSA-N |
C[C@H](O)[C@@]\\12OCC\\C(=C/C(=O)OC[C@]34CCC(=C[C@H]3O[C@@H]5CC(OC(=O)/C=C/C=C1)[C@@]4(C)[C@]56CO6)C)[C@H]2O |
Lipids and lipid-like molecules |
Prenol lipids |
Sesquiterpenoids |
|
0.837 |
8005.56504970412 |
14450.4226612168 |
14655.7347649991 |
14229.0292834498 |
14858.9563561093 |
16822.070162464 |
20872.1996619206 |
26534.3685103188 |
20378.202159592 |
22307.0893859771 |
23460.2689933705 |
29280.6725548573 |
16197.488743318 |
18426.4437679859 |
16932.5640285317 |
17265.2296471979 |
16820.2107779057 |
18977.0361519969 |
6469.65164546998 |
7762.21912580102 |
7332.32418643616 |
7767.27547135162 |
8478.04349197891 |
9880.53752091407 |
16425.245139729 |
16965.6754422676 |
16425.0770538747 |
POS_10458 |
7.619 |
551.26129 |
Chaetoglobosin A |
[M+Na]+ |
C32H36N2O5 |
OUMWCYMRLMEZJH-VOXRAUTJSA-N |
C[C@H]/1C\\C=C\\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]4[C@H](CC5=C[NH]C6=CC=CC=C56)NC(=O)[C@@]24C(=O)\\C=C\\C(=O)[C@H](O)\\C(=C1)C |
Alkaloids and derivatives |
Cytochalasans |
Chaetoglobosins |
|
0.761 |
9915.23860149555 |
9905.93796994737 |
9255.53684629111 |
11049.7729245071 |
10634.2036902158 |
11646.5509211154 |
6345.41707674575 |
6286.0641323332 |
3095.76599168762 |
4552.80621738948 |
7304.2890783889 |
3764.86152314376 |
640.205871406389 |
1099.93951132038 |
1143.19731254444 |
1148.9794687727 |
744.143921732205 |
1281.72697713841 |
477.064460417613 |
1739.28462075464 |
595.739020986457 |
1450.40473896755 |
1546.1425608517 |
500.446853356592 |
3294.16417966057 |
2372.71817062149 |
3302.60041008578 |
POS_10460 |
8.947 |
551.27948 |
Isogomphrenin I |
[M+H]+ |
C24H26N2O13 |
IKCBLEDGTPAJDE-VRFZYHLASA-N |
OCC1OC(OC2=C(O)C=C3CC(N(C=CC4=CC(=NC(C4)C(O)=O)C(O)=O)C3=C2)C(O)=O)C(O)C(O)C1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.779 |
5160.14095581724 |
4142.9800963556 |
4289.27398349087 |
6310.78536837454 |
7801.32237060034 |
7683.07515669044 |
2112.05469357456 |
4348.97014685832 |
2120.07053556986 |
1711.19801875656 |
4222.83553760399 |
5030.36283822352 |
67739.9653399586 |
64564.7328869631 |
67657.131590388 |
63837.9341427389 |
69678.5838476804 |
61099.8156843912 |
1619.55827897479 |
1552.56884137028 |
3056.78328803432 |
2014.74678048181 |
1417.43821361569 |
1298.08769245836 |
18403.7343531596 |
18402.0484657729 |
19366.4244942464 |
POS_10472 |
13.601 |
551.42023 |
Lutein |
[M+H-H2O]+ |
|
KBPHJBAIARWVSC-UHFFFAOYSA-N |
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)C=CC=C(C)C=CC2C(=CC(O)CC2(C)C)C |
Lipids and lipid-like molecules |
Prenol lipids |
Tetraterpenoids |
|
0.887 |
13235.7042069922 |
7457.42957373176 |
4715.70481829008 |
9716.63249161725 |
6244.94012324369 |
10444.2958408523 |
1903599.26474012 |
2359303.11718021 |
2335039.56491281 |
2132568.39430531 |
2844750.01493907 |
1932089.02884766 |
571700.3778429 |
539863.80651905 |
529027.140738036 |
542057.372474172 |
584898.629258115 |
476634.014695854 |
218148.728017182 |
262075.768094439 |
284821.079888296 |
361360.778412098 |
222001.720200475 |
323381.34620985 |
979321.926924725 |
919039.950281582 |
902828.629002529 |
POS_10478 |
13.628 |
551.49786 |
Methyl 18-(hexadecanoyloxy)octadec-9-enoate |
[M+H]+ |
C35H66O4 |
RIJDLOIIODLITF-KHPPLWFESA-N |
O=C(OC)CCCCCCCC=CCCCCCCCCOC(=O)CCCCCCCCCCCCCCC |
|
|
|
|
0.818 |
173898.741611629 |
153808.775252286 |
131870.946939465 |
143181.131777643 |
161038.583154917 |
180404.855697859 |
119754.72246564 |
125765.08522129 |
87691.0649372715 |
76961.996007756 |
123239.023093686 |
82352.5584271487 |
217032.476597798 |
156947.077765932 |
130261.028016243 |
126257.359006785 |
157672.026673979 |
135144.276959405 |
176536.346741097 |
190535.271026848 |
182293.653987056 |
240031.137613798 |
154675.558609559 |
191162.625235462 |
78847.5199981134 |
75202.4718883497 |
74642.6599283335 |
POS_10519 |
9.365 |
553.29559 |
(all-E)-beta-Cryptoxanthin |
[M+H]+ |
C40H56O |
DMASLKHVQRHNES-FKKUPVFPSA-N |
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C |
Lipids and lipid-like molecules |
Prenol lipids |
Tetraterpenoids |
|
0.774 |
14722.5501420692 |
10448.1056091482 |
11680.5582421064 |
18778.9518761641 |
20176.2252406658 |
11587.12461555 |
46306.8945242053 |
56557.3908550681 |
41224.1224751628 |
42649.0057981169 |
46899.0412019496 |
41778.4796126846 |
242744.051218469 |
238558.476322526 |
233572.989092635 |
235977.221313344 |
232674.625910952 |
238358.562239074 |
19611.3611472595 |
37906.9771471402 |
49069.9770781638 |
34758.2080889496 |
49595.6669740556 |
36934.1261177082 |
88214.6955274591 |
86922.1318239477 |
86892.2469235017 |
POS_1057 |
0.714 |
175.11841 |
Arginine |
[M+H]+ |
C6H14N4O2 |
ODKSFYDXXFIFQN-UHFFFAOYSA-N |
NC(CCCN=C(N)N)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.939 |
743519.08771533 |
763181.664706512 |
830621.893919652 |
783409.75769858 |
800052.444583965 |
812827.177365075 |
2462701.7684415 |
2451359.90237285 |
2697038.73624392 |
2600126.68680776 |
2706021.60878663 |
2471283.57048344 |
1691876.66761018 |
1522240.08623697 |
1975089.24949785 |
1597255.94612034 |
1709269.7653096 |
1624593.38359546 |
663432.669831429 |
673923.764489291 |
713108.014263777 |
679562.124587301 |
706009.831576391 |
716911.860839444 |
1462513.32552161 |
1462618.51774877 |
1482143.84503239 |
POS_10617 |
10.572 |
556.27777 |
[Leu]enkephalin |
[M+H]+ |
C28H37N5O7 |
URLZCHNOLZSCCA-UHFFFAOYSA-N |
CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC2=CC=C(O)C=C2)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.707 |
10725.2266620766 |
10268.1659092743 |
9545.65415709777 |
10468.2125581309 |
9855.07337341754 |
11693.239823216 |
3548.86690912456 |
3380.88990772313 |
4067.36161732121 |
3311.67118212951 |
3814.20719134236 |
3983.39298461141 |
13185.2920581478 |
13919.6751781255 |
12483.2687126837 |
12282.9207307011 |
12298.6789632762 |
11537.3023196106 |
6198.13500985613 |
6907.58696495155 |
7121.76733427662 |
6100.53341744503 |
6383.43957249627 |
6608.13629455534 |
7582.99093701135 |
7412.40604046992 |
7410.87471327096 |
POS_10668 |
4.739 |
559.17847 |
8-Hydroxypinoresinol 4'-glucoside |
[M+Na]+ |
C26H32O12 |
GQLQVPZSTWXDBQ-ZOKOZUFBSA-N |
COC1=CC(=CC=C1O)C2OCC3C(OCC23O)C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C(=C4)OC |
Lignans, neolignans and related compounds |
Lignan glycosides |
|
|
0.777 |
51821.2366102578 |
54063.2863319977 |
52438.4284557604 |
53052.6934995719 |
55258.6774131161 |
55730.7598385542 |
15024.6874837579 |
16660.8759095084 |
14530.559965057 |
14977.0027528129 |
16217.9814655355 |
17217.7901430531 |
7314.70332445751 |
7005.07664160609 |
6574.5789679758 |
7228.60658794577 |
6408.72737883078 |
6289.55558000159 |
9253.23736103734 |
9308.61269274415 |
8303.54883878984 |
9635.44188723608 |
9833.04778738943 |
9602.40745864933 |
15554.1848371642 |
16051.8701126489 |
15555.9356288415 |
POS_10673 |
6.257 |
559.30719 |
Dihydrocelastryl diacetate |
[M+Na]+ |
C33H44O6 |
SAOOBRUHTPONGX-UANCAJPASA-N |
CC(=O)OC1=C(OC(C)=O)C(=C2CC=C3C(C)(CCC4(C)C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2=C1)C |
Benzenoids |
Phenanthrenes and derivatives |
|
|
0.83 |
619.45587065775 |
1222.2346147546 |
1044.68051201374 |
1299.04026194227 |
412.551701019672 |
697.074371640103 |
173473.519030411 |
201623.494581181 |
192488.301230589 |
196168.515376748 |
202946.051602018 |
220059.548536242 |
2403.53724352594 |
2320.74162585442 |
1577.10948475851 |
793.358270625734 |
367.917902725385 |
1522.85894768901 |
6092.63230678957 |
1644.71511092482 |
1719.60474263444 |
7047.78404607484 |
5989.33693182044 |
1575.76834097374 |
33137.3953059915 |
33137.4077454185 |
32862.5370094901 |
POS_1069 |
7.388 |
175.14696 |
4-(2,3,6-trimethylphenyl)butan-2-ol |
[M+H-H2O]+ |
C13H20O |
IMXWSBUOJQZJJZ-LDGXTIHJNA-N |
OC(C)CCC=1C(=CC=C(C1C)C)C |
|
|
|
|
0.762 |
7619.22386212901 |
4380.19122822529 |
10750.5941819775 |
6008.78098099822 |
16244.4680479399 |
5036.85323985252 |
285269.862955687 |
289816.01441733 |
285081.557422115 |
290390.484115203 |
295578.819284845 |
304656.147361673 |
66788.3109461463 |
68518.1272813367 |
70159.7847115034 |
69427.5709979287 |
71496.1305555742 |
69478.6602884116 |
27541.704463959 |
40776.8158887792 |
38372.7015507546 |
38394.6065013649 |
36256.9090139902 |
34070.4487341787 |
117235.491828487 |
117515.644864901 |
117329.000003389 |
POS_1070 |
12.65 |
175.147 |
alpha-Ionene |
[M+H]+ |
C13H18 |
LTMQZVLXCLQPCT-UHFFFAOYSA-N |
C=1C=C2C(=CC1C)CCCC2(C)C |
|
|
|
|
0.776 |
30341.6455204544 |
33625.6108143763 |
31245.6465826635 |
31850.5287558203 |
33180.2205195927 |
29921.5399420187 |
484326.810329793 |
520149.224375513 |
486301.83621262 |
513069.7128677 |
530671.430673988 |
540412.123532677 |
241571.576974071 |
235079.112228541 |
242240.602544412 |
242194.681995523 |
239175.2380294 |
249523.088344148 |
145207.356046118 |
157522.18472162 |
160447.570432479 |
157665.566107336 |
156231.744110721 |
160676.177379875 |
352052.441936299 |
348994.723166646 |
352054.049552152 |
POS_10712 |
5.534 |
561.15594 |
(1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
[M+Na]+ |
C25H30O13 |
AEBORMNUOJEQOL-OWDFILOBSA-N |
CC1(O)CCC2C1C(OC=C2C(O)=O)OC3OC(COC(=O)C=CC4=CC=C(O)C(=C4)O)C(O)C(O)C3O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.79 |
21668.8834020475 |
17957.4572466577 |
18846.803114203 |
17002.2909878447 |
15564.5514301417 |
18153.8161469689 |
151309.461683372 |
142306.211631953 |
139166.590509353 |
141330.519355502 |
142801.392349154 |
139979.185024845 |
12171.3401170263 |
12377.8863519437 |
10962.3766221379 |
11439.0314748752 |
10893.2087464428 |
11938.2651620474 |
9618.21561948825 |
9276.91769283723 |
11530.3764226376 |
9158.72329444329 |
9615.22146663634 |
10625.9480166164 |
87165.0659441686 |
83003.5489157049 |
87173.0803759483 |
POS_10714 |
5.247 |
561.18109 |
2-[4-[4-[Hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
[M+Na]+ |
C26H34O12 |
AWTYKUNFPBFFHC-UHFFFAOYSA-N |
COC1=CC(=CC=C1O)C(O)C2COC(C2CO)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(=C3)OC |
Lignans, neolignans and related compounds |
Lignan glycosides |
|
|
0.841 |
29068.9263020893 |
31883.6502197697 |
27795.929449778 |
33436.3259494451 |
32732.3536435946 |
31907.63000356 |
18535.4378682321 |
11214.3172408905 |
13861.8676726417 |
11750.5931118621 |
25441.5652090941 |
16457.9920395025 |
9385.65216385848 |
13814.4039468717 |
10137.4127826297 |
8349.32438784293 |
9931.05141457534 |
10314.3558877088 |
6792.58626147277 |
6879.24862557527 |
8668.08974121172 |
7523.81949255138 |
9321.07199875905 |
10479.2343858126 |
19327.797261428 |
18159.1337860756 |
18125.4897870405 |
POS_10715 |
3.529 |
561.18842 |
3-Hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-{4-[(1E)-3-hydroxy-1-propen-1-yl]-2-methoxyphenoxy}propyl beta-D-glucopyranoside |
[M+Na]+ |
C26H34O12 |
XBTCTDQFKYYTLT-JPNAWLBCSA-N |
COC1=CC=C(C=C1O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)OC3=C(OC)C=C(\\C=C\\CO)C=C3 |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.869 |
19428.976905242 |
18453.7257802975 |
19771.5464505218 |
17430.5901047219 |
17760.139721046 |
15219.0756978416 |
4949.74558995103 |
3979.66198931812 |
5513.46670315335 |
5154.68831150306 |
3487.69438071449 |
5521.2428169822 |
3587.85323061103 |
3884.05990532616 |
2895.62949328736 |
2615.37421114423 |
2862.67552575511 |
3054.16841848079 |
3712.19607848904 |
2728.20446960143 |
2961.68648196239 |
3560.61293782354 |
4043.88109282576 |
2831.21444502118 |
5205.7695560103 |
5796.03398730931 |
5187.08296866957 |
POS_1076 |
5.085 |
176.06909 |
Indole-3-acetic acid |
[M+H]+ |
|
SEOVTRFCIGRIMH-UHFFFAOYSA-N |
OC(=O)CC1=C[NH]C2=C1C=CC=C2 |
Organoheterocyclic compounds |
Indoles and derivatives |
Indolyl carboxylic acids and derivatives |
C00954 |
0.89 |
2421.73417792824 |
2626.88210467817 |
2941.27499968424 |
2341.9322685331 |
2511.28552373768 |
3003.44528385773 |
3968.54316171964 |
3950.06276887114 |
4203.70058373616 |
5624.9903085597 |
4179.63982343188 |
4615.59665331253 |
3193.05635420108 |
2850.71991721412 |
8691.69025088357 |
3877.71887442778 |
2302.57059761317 |
3338.2515372125 |
37740.4429147479 |
40295.467083558 |
40364.621563478 |
40180.507405839 |
42424.3251850615 |
43377.0789387831 |
9961.61762907444 |
9961.67466691829 |
10010.1738282393 |
POS_10782 |
7.209 |
563.26874 |
(1R,5R,6R,13R,14R,16S)-6-(3-Furyl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0~2,11~.0~5,10~]heptadec-10-en-14-yl 2-methylpropanoate |
[M+Na]+ |
C31H40O8 |
OTIOLMDUPDTDHA-ALMXKVGNSA-N |
COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)C2CC3=C4CC(=O)O[C@@H](C5=COC=C5)[C@]4(C)CCC3[C@@]1(C)C2=O |
Lipids and lipid-like molecules |
Prenol lipids |
Triterpenoids |
|
0.744 |
2026.29015580666 |
1099.77035176266 |
433.452569046344 |
1772.45727302003 |
2622.03383160256 |
1261.27773467393 |
93262.0390886835 |
90579.0217604369 |
89482.4295978704 |
83173.9586606919 |
90406.8736095949 |
94008.9848072713 |
12987.4670107366 |
10182.7742249386 |
11784.5790981778 |
10994.4837229385 |
10482.4106275868 |
12564.32715828 |
15852.3861442998 |
17379.2191673851 |
17584.2266295896 |
17991.3120448133 |
17046.5534834752 |
17781.174487835 |
40090.7231136959 |
39341.1851090086 |
40090.1542069555 |
POS_10821 |
5.134 |
565.14746 |
Isovitexin 2''-O-arabinoside |
[M+H]+ |
C26H28O14 |
ACRIYYKEWCXQOS-XAYOXWHSSA-N |
OCC1OC(C(OC2OCC(O)C(O)C2O)C(O)C1O)C3=C(O)C=C4OC(=CC(=O)C4=C3O)C5=CC=C(O)C=C5 |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
|
0.811 |
34215.5649372336 |
35489.319296803 |
34099.6803083588 |
38560.7404432982 |
37697.7335830404 |
37670.7278255314 |
80787.7875098466 |
75449.7146519956 |
79877.7949233282 |
81261.2407934191 |
81696.5363419171 |
79245.9269858777 |
2520.32687419505 |
2597.07896292741 |
2717.83188532469 |
2576.60499637714 |
2620.47422880524 |
2447.72934347476 |
1806.82021114281 |
2097.49156620978 |
1827.05800481127 |
1391.48582889917 |
2111.75461879307 |
2071.16757421445 |
23220.025506894 |
22874.7169538247 |
22946.4894669627 |
POS_10830 |
11.553 |
565.39886 |
3-Hydroxy-3',4'-didehydro-beta,psi-caroten-4-one |
[M+H]+ |
C40H52O2 |
JQSLJBXSPJMQQS-ZGZGHAEGSA-N |
CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C |
Lipids and lipid-like molecules |
Prenol lipids |
Tetraterpenoids |
|
0.87 |
842.55766803487 |
1113.18117576648 |
1001.6798680186 |
1213.1350270299 |
1542.29018844953 |
1328.34756210416 |
702444.850351071 |
688724.764992296 |
668671.150183608 |
675537.706304065 |
679333.874230202 |
643728.437202689 |
134123.273536479 |
107379.551119652 |
145439.519622166 |
137813.507183238 |
128607.084127297 |
139068.174623173 |
45827.8402428332 |
48094.6269341076 |
51901.0817697411 |
44420.9928703468 |
52614.8151460937 |
50976.9099113257 |
243732.999924971 |
241380.55924925 |
247126.856090674 |
POS_10867 |
12.198 |
567.41528 |
4-Oxogazaniaxanthin |
[M+H]+ |
C40H54O2 |
BHDQEDUHXBQKIH-APUCIYKZSA-N |
CC(C)=CCCC(/C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C |
Lipids and lipid-like molecules |
Prenol lipids |
Tetraterpenoids |
|
0.762 |
6320.70051595338 |
9317.97965996084 |
8518.27766718506 |
4423.1135347681 |
9023.59048404044 |
9647.46870185178 |
682920.188688866 |
644235.162489811 |
666936.828883513 |
656320.427619759 |
678645.407165291 |
690674.258302193 |
173900.295154644 |
166571.625418665 |
165583.764217233 |
171039.278604107 |
162115.638874361 |
159896.885307411 |
95612.1522970946 |
91560.6392195888 |
93093.9877595419 |
97523.6399039966 |
94802.2540211583 |
94237.9578334606 |
327309.76029166 |
320056.101703945 |
320061.141283959 |
POS_1088 |
6.57 |
177.05209 |
7-Methoxycoumarin |
[M+H]+ |
C10H8O3 |
LIIALPBMIOVAHH-UHFFFAOYSA-N |
COC1=CC2=C(C=CC(=O)O2)C=C1 |
Phenylpropanoids and polyketides |
Coumarins and derivatives |
|
C09268 |
0.779 |
65628.4300732375 |
34001.5253904145 |
46853.0876943968 |
18970.7870979667 |
44551.5110000788 |
51076.6630247297 |
21664.1610520813 |
86747.2075203026 |
40394.1830022803 |
40856.2346250557 |
62136.1488831891 |
36575.4093402549 |
76891.4295047887 |
63155.1097604672 |
73073.8167924312 |
79742.2014539024 |
75192.6497848206 |
66950.7844304369 |
31671.7459695338 |
36501.5654609622 |
50578.936167481 |
16452.6747889343 |
31662.3221007747 |
31551.7467984976 |
59504.0323793581 |
59495.9817807713 |
63618.4416694768 |
POS_1092 |
4.976 |
177.05222 |
Hymecromone |
[M+H]+ |
C10H8O3 |
HSHNITRMYYLLCV-UHFFFAOYSA-N |
CC1=CC(=O)OC2=C1C=CC(=C2)O |
Phenylpropanoids and polyketides |
Coumarins and derivatives |
Hydroxycoumarins |
C03081 |
0.727 |
45310.5045020601 |
38024.5585792005 |
35552.1350147324 |
34892.2779611222 |
39594.9141018786 |
36310.4499423037 |
101606.835833922 |
41569.4882745986 |
111857.512047158 |
100118.63565246 |
111881.928246502 |
100752.101091976 |
55403.5099346519 |
59169.5040655079 |
59682.8443527178 |
57861.4645713313 |
62169.4054324578 |
59679.4572948119 |
54377.0819787007 |
45831.8093366921 |
53417.8629904846 |
51563.6716859324 |
51280.3551265193 |
49996.3541573239 |
75695.5621851391 |
73122.7024943802 |
75694.3094260063 |
POS_11004 |
11.655 |
573.47638 |
3-{7-[5-(1-hydroxyhenicosa-4,8-dien-1-yl)oxolan-2-yl]heptyl}-5-methyl-5H-furan-2-one |
[M+H]+ |
C37H64O4 |
FGFWSFXBCSXBEY-MLPZMSAMNA-N |
O=C1OC(C=C1CCCCCCCC2OC(CC2)C(O)CCC=CCCC=CCCCCCCCCCCCC)C |
|
|
|
|
0.702 |
377797.968101229 |
9398.4928075696 |
76022.7436211641 |
27280.4700109147 |
23870.2496344918 |
16245.3827597789 |
81566.3506585493 |
224458.986435973 |
135631.365816621 |
274452.827795125 |
285551.273320484 |
183416.68068831 |
32075.499512693 |
100030.191115826 |
177149.780290287 |
236856.757915701 |
17349.2971771205 |
196795.083606379 |
207303.389757567 |
151714.475744098 |
81176.165788241 |
117025.874815844 |
7753.81556365832 |
119984.218645359 |
2309.64501906126 |
3620.84904959171 |
2310.33650689554 |
POS_11040 |
3.915 |
575.16919 |
2-Methoxy-4-[tetrahydro-3a,6a-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenyl-beta-D-glucopyranoside |
[M+Na]+ |
C26H32O13 |
IBQVOWQTGYYRJP-CPNFYLCOSA-N |
COC1=C(O)C=CC(=C1)C2OCC3(O)C(OCC23O)C4=CC(=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C4)OC |
Lignans, neolignans and related compounds |
Lignan glycosides |
|
|
0.832 |
56558.6891886995 |
52749.8972559635 |
53089.7827652995 |
45496.9616000067 |
188349.096374417 |
195930.75760188 |
6359.18849746886 |
9201.80074391332 |
3916.24350708885 |
3754.55328799878 |
3293.4888976474 |
5897.89543184402 |
594.540943410103 |
796.650324122849 |
382.178419381439 |
651.241988689181 |
339.457023096456 |
449.618100178568 |
1704.85654514035 |
1532.39535476196 |
1881.38977241863 |
2028.38480080217 |
2062.92868788975 |
1840.38738398884 |
8228.1979534235 |
9160.29167171709 |
8133.29277433175 |
POS_11044 |
5.696 |
575.20593 |
Lyoniside |
[M+Na]+ |
C27H36O12 |
GWDZRGQRNHELQM-UHFFFAOYSA-N |
COC1=C(O)C(=CC(=C1)C2C(COC3OCC(O)C(O)C3O)C(CO)CC4=CC(=C(O)C(=C24)OC)OC)OC |
Lignans, neolignans and related compounds |
Lignan glycosides |
|
|
0.787 |
79207.2786928057 |
85153.6941422895 |
76888.4078276263 |
84988.7443357179 |
89470.5054806522 |
94504.7890286454 |
31412.0741355633 |
28246.506997729 |
31018.272518165 |
30290.9712476715 |
31827.5472540524 |
30221.4710674192 |
40240.2024995987 |
44609.2761603857 |
45142.6862362348 |
46742.0342744741 |
39037.3357443181 |
39650.9393323337 |
23633.9849413889 |
24273.7661212209 |
25239.3310116394 |
25536.5637736644 |
24247.4117162606 |
25755.074960689 |
43521.8431615847 |
42532.3417728603 |
42529.4945383907 |
POS_11148 |
5.221 |
579.16626 |
Vitexin 2''-O-rhamnoside |
[M+H]+ |
C27H30O14 |
LYGPBZVKGHHTIE-HUBYJIGHSA-N |
CC1OC(OC2C(O)C(O)C(CO)OC2C3=C(O)C=C(O)C4=C3OC(=CC4=O)C5=CC=C(O)C=C5)C(O)C(O)C1O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
|
0.855 |
254.783627758625 |
705.416095962795 |
278.56666250077 |
501.724636613062 |
473.246427821057 |
584.451417224198 |
68954.8825584756 |
63508.5887610309 |
69282.6067165943 |
70566.0678852977 |
66145.300686329 |
76684.5228869617 |
3393.25689897834 |
3556.79592220553 |
2524.92251604072 |
2470.45786045226 |
3497.06777347896 |
3428.63016334265 |
1984.1060979473 |
1964.85375114895 |
1511.43365197728 |
2755.46336952642 |
1531.53094481725 |
2242.60441193405 |
16971.9127495452 |
16956.981684774 |
17225.4682138434 |
POS_11179 |
4.483 |
581.14697 |
Luteolin C-glucoside C-xyloside |
[M+H]+ |
C26H28O15 |
XBGYTZHKGMCEGE-MCIQUCDDSA-N |
OCC1OC(C(O)C(O)C1O)C2=C(O)C3=C(OC(=CC3=O)C4=CC(=C(O)C=C4)O)C(=C2O)C5OCC(O)C(O)C5O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
|
0.788 |
2013.73058370158 |
576.450074218909 |
629.969813430083 |
2684.69628860403 |
474.838080872383 |
408.984198505027 |
33011.1571479969 |
51771.5423405239 |
48358.7755866757 |
36511.1943154643 |
54121.1486506538 |
55919.2818361507 |
2682.16134527851 |
2993.09673248639 |
1581.74539096991 |
2570.1969759399 |
2879.66525509152 |
2616.83890122237 |
838.312942403421 |
524.886505797117 |
1184.65619054173 |
640.500379144726 |
379.155746199171 |
450.531482914065 |
16034.8914827963 |
18412.3447466593 |
17782.0000276773 |
POS_11186 |
9.91 |
581.30719 |
Cyanidin 3-O-beta-D-sambubioside |
[M]+ |
C26H29O15 |
ZPPQIOUITZSYAO-AOBOYTTNSA-O |
OCC1OC(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C4=CC=C(O)C(=C4)O)C(OC5OCC(O)C(O)C5O)C(O)C1O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
|
0.768 |
8207.87089375168 |
4864.17131807809 |
4477.85210347917 |
2449.06736651348 |
2922.36217460406 |
3912.94245820411 |
27920.4641806563 |
14502.9681267972 |
11909.1099804486 |
11241.6779655507 |
9684.16152017106 |
8672.84564054349 |
2515.69692073193 |
1988.14421668423 |
1693.77019803227 |
1636.51096394471 |
1350.20050431516 |
2782.90117760023 |
905811.452106316 |
932542.830658633 |
961887.530578516 |
964862.228148293 |
948541.940147137 |
981315.050396213 |
238770.045963131 |
238770.105094835 |
238979.559902934 |
POS_11233 |
12.817 |
583.40582 |
Diadinochrome A |
[M+H]+ |
C40H54O3 |
USOIUYXBYYVLLZ-PMBXBIOBSA-N |
CC1=C(C#C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)[C@H]2O[C@]3(C)C[C@@H](O)CC(C)(C)C3=C2)C(C)(C)C[C@H](O)C1 |
Lipids and lipid-like molecules |
Prenol lipids |
Triterpenoids |
|
0.834 |
5218.69113311629 |
724.587597410911 |
1572.83091763259 |
831.573893175834 |
720.357962398984 |
696.039285584345 |
331223.573494494 |
366993.280649627 |
362960.306035177 |
321305.865400345 |
341971.190772153 |
395008.774200141 |
66448.2931297998 |
77666.7415606229 |
93393.8879275801 |
102526.709070537 |
101214.033808474 |
75011.2888677063 |
43727.4238679991 |
58083.3896069885 |
61584.7842512456 |
53393.499682851 |
60026.4137557764 |
61252.9310937235 |
128834.499476075 |
119675.950533252 |
128810.871304991 |
POS_11297 |
4.622 |
585.2663 |
(1R,3aR,3bS,4aR,6S,7S,7aR,8R,8aR,9aR)-1,4a,8-tris(acetyloxy)-2,2,3b,6,8a-pentamethyl-4,9-dioxo-tetradecahydro-1H-cyclopenta[a]s-indacen-7-yl butanoate |
[M+Na]+ |
C30H42O10 |
JQCBBCVOQHOGTI-HROOPKDASA-N |
CCCC(=O)OC1C(C)CC2(OC(C)=O)C1C(OC(C)=O)C3(C)C(=O)C4C(CC(C)(C)C4OC(C)=O)C3(C)C2=O |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.802 |
3478.88487445719 |
3079.58753999919 |
4369.12701236814 |
3139.16316127254 |
2859.74898846119 |
3354.19995724147 |
2552.94686062608 |
3199.34299525037 |
1837.51146146754 |
1939.27363129118 |
2502.32833381217 |
1394.90192576562 |
69916.3956095823 |
61298.9949912289 |
66336.4124144955 |
68017.6826480864 |
68612.9110529106 |
67384.6599785753 |
903.252478276853 |
425.179279054208 |
1010.53748043951 |
1744.79942113247 |
516.696315129647 |
885.189619823056 |
19841.526537843 |
19843.6839501719 |
19664.0741794173 |
POS_11320 |
4.83 |
585.3255 |
Lappaconitine hydrobromide |
[M+H]+ |
C32H44N2O8.HBr |
CFFYROOPXPKMEQ-NEFIHXMDSA-N |
CCN1C[C@@]2(CC[C@@H](C34[C@@H]2CC(C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C.Br |
|
|
|
|
0.743 |
30626.9907125607 |
17362.5212851375 |
13405.5879299606 |
7153.06455204653 |
10081.8062756518 |
14153.7206547133 |
117264.361220737 |
95777.935194525 |
48235.2816602252 |
126260.837667635 |
135599.953453293 |
36206.4317516878 |
31990.6680018372 |
24894.6743612486 |
25204.0406217829 |
32048.3041670235 |
9724.06903717401 |
31060.1555006669 |
20816.1624907426 |
23737.0102538956 |
17047.195886428 |
31064.6661570345 |
20161.6911354498 |
9027.98994356982 |
88784.9993367827 |
59675.6026174163 |
105028.182288519 |
POS_11334 |
13.047 |
585.42603 |
Antheraxanthin |
[M+H]+ |
C40H56O3 |
OFNSUWBAQRCHAV-OYQUVCAXSA-N |
CC1=C(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1 |
Lipids and lipid-like molecules |
Prenol lipids |
Tetraterpenoids |
|
0.709 |
11717.514334097 |
14379.6965829866 |
17865.4885852546 |
18161.3468901694 |
3471.95018595021 |
15779.579502713 |
140525.662317647 |
97147.6531072005 |
104022.169761845 |
86811.4612086005 |
117751.823692253 |
115374.443694241 |
116234.063041756 |
109022.005781654 |
120416.217631937 |
51665.2476976228 |
89417.1388058547 |
82188.5952504199 |
54217.4836697928 |
30114.384855294 |
34682.0824785545 |
30019.3641438262 |
17724.9043066157 |
32341.6007551604 |
59064.820405562 |
59792.7735227233 |
71360.3204369754 |
POS_11372 |
4.278 |
587.19037 |
Benzyl 2-O-(D-apio-beta-D-furanosyl)-3-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside |
[M+Na]+ |
C24H36O15 |
XRUAMQHLDNCEHM-IEMCRNCHSA-N |
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCC3=CC=CC=C3)[C@@H]2O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.773 |
54894.3996439259 |
51957.428412382 |
53798.6991515229 |
55571.2210075632 |
51931.7986779151 |
55995.8329977027 |
15718.518742797 |
14534.3132632789 |
13666.8021172263 |
22990.819807098 |
15258.0535467648 |
14687.209734783 |
9133.41125763138 |
9135.21502928184 |
8931.88802912584 |
7953.37359726473 |
8249.38896871761 |
7984.43772184528 |
37945.744944811 |
58665.8294114688 |
40418.285334597 |
41423.5190232123 |
41508.4711081778 |
41113.0748516318 |
27625.2207275587 |
27261.958339302 |
27249.6815085794 |
POS_11373 |
4.485 |
587.19299 |
Benzyl 2-O-beta-D-glucopyranosyl-6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside |
[M+Na]+ |
C24H36O15 |
RNYROHPATJSIAO-LGLSMWBYSA-N |
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O[C@H]2OCC4=CC=CC=C4)[C@H](O)[C@@H](O)[C@@H]1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.772 |
20977.4078148672 |
19659.3299477205 |
20409.4103193319 |
21108.3935183437 |
23577.2008999472 |
22204.7678484592 |
11303.4933827866 |
11219.6349991304 |
12415.7173132891 |
10501.0351389904 |
10330.9503880029 |
11414.2093294774 |
48921.8566305703 |
46542.8318381581 |
46859.6539700374 |
47479.2009306262 |
47402.0810360017 |
41242.79221522 |
14452.8670318601 |
12557.3472984146 |
12790.5767811718 |
14891.2196847132 |
15486.6969015624 |
15165.4984686953 |
23424.368609022 |
23426.5595137165 |
24139.3383173959 |
POS_11377 |
11.737 |
587.33173 |
Anthranoyllycoctonine |
[M+H]+ |
C32H46N2O8 |
NNDHDYDFEDRMGH-CAEIVAEBSA-N |
CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@](O)([C@H]5[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14)OC)COC(=O)C7=CC=CC=C7N |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.72 |
15470.3983898522 |
5978.72247983574 |
9317.33346333433 |
11175.5960523854 |
15118.6715548822 |
22348.0825862709 |
10902.6379649982 |
8669.80734746941 |
10804.0718088582 |
5247.05226693036 |
15584.4817392024 |
16706.7227491676 |
12793.6538811408 |
12564.4272084187 |
18706.6454561384 |
15136.8546745316 |
12428.7105071761 |
20908.2237342536 |
4165.58167687618 |
5980.53400497274 |
5344.71029285074 |
7226.4965970825 |
8424.74551834686 |
11104.9274099757 |
11962.0127296008 |
12484.5373085429 |
12592.2060044779 |
POS_1141 |
4.604 |
179.06667 |
Methyl 4-hydroxycinnamate |
[M+H]+ |
C10H10O3 |
NITWSHWHQAQBAW-QPJJXVBHSA-N |
COC(=O)/C=C/C1=CC=C(C=C1)O |
|
|
|
|
0.764 |
17033.1683253318 |
18568.2269722836 |
20958.3781077505 |
19976.9387171828 |
22368.6588233604 |
21243.0418771204 |
39928.1491480425 |
42368.0934993735 |
41146.2919709524 |
41516.3025727271 |
44915.7911475387 |
27769.6666035257 |
10108.3865060764 |
15117.303010077 |
15088.2152057236 |
15516.641965925 |
12051.9580077328 |
11825.3952368294 |
9928.98180646602 |
10724.4724848607 |
13859.1543157912 |
11239.3294983712 |
10099.2645486089 |
10909.6480887067 |
21619.89696878 |
21623.7625464772 |
22025.1606851954 |
POS_11411 |
4.755 |
589.14789 |
Jaslanceoside B |
[M+Na]+ |
C26H30O14 |
MGEVYVDQMTWJNV-HOPHSATRSA-N |
COC(=O)CC1C(=CCOC(=O)C=CC2=CC=C(O)C=C2)C(OC=C1C(O)=O)OC3OC(CO)C(O)C(O)C3O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.767 |
28010.1630919675 |
28403.2903881387 |
26406.0811632373 |
26963.7427433953 |
26520.1485189904 |
25604.1216939736 |
8525.17805762252 |
16983.3719396379 |
20488.0001310172 |
20590.1913632641 |
21502.5114847213 |
23021.2999423329 |
78011.6694205359 |
75761.7811502271 |
72787.2172209969 |
68909.7995160382 |
60291.1527182027 |
69878.2039647382 |
6783.85327621943 |
6325.31519422165 |
7391.02235514977 |
1879.6569423848 |
5002.73520684997 |
6642.29807796378 |
23536.7030127546 |
31674.865607031 |
23389.1294268335 |
POS_1142 |
5.165 |
179.06914 |
4-Hydroxy-3-methoxycinnamaldehyde |
[M+H]+ |
C10H10O3 |
DKZBBWMURDFHNE-NSCUHMNNSA-N |
COC1=CC(=CC=C1O)C=CC=O |
Benzenoids |
Phenols |
Methoxyphenols |
C02666 |
0.845 |
29291.5466648912 |
32718.8857261477 |
29800.1327463389 |
31805.2397024993 |
32238.0359216167 |
31587.6560717043 |
39655.6450584088 |
39573.1364310055 |
41988.7516583893 |
40576.8994319699 |
36994.3708405683 |
39990.4024804359 |
35744.1915800925 |
37144.8558575371 |
35548.1755140247 |
36923.8560523203 |
36011.3580006653 |
32599.4893181363 |
29420.8608944214 |
26868.5613799939 |
27576.0261485448 |
27097.5933551617 |
29978.0547391952 |
28333.9163336612 |
27672.9032229895 |
28574.4171585292 |
27673.4398059326 |
POS_11432 |
13.956 |
589.47699 |
3-{12-hydroxy-12-[5'-(1-hydroxydodecyl)-[2,2'-bioxolan]-5-yl]dodecyl}-5-methyl-5H-furan-2-one |
[M+H-H2O]+ |
C37H66O6 |
VFGUSTAQETWXSD-CWBQBTCINA-N |
O=C1OC(C=C1CCCCCCCCCCCC(O)C2OC(CC2)C3OC(CC3)C(O)CCCCCCCCCCC)C |
|
|
|
|
0.794 |
321784.603046287 |
309669.17663857 |
219900.105174142 |
256512.116496162 |
332413.497140171 |
242208.371923523 |
651129.172263729 |
709089.991580842 |
677225.012560442 |
593102.438005946 |
709008.475793293 |
719784.022851833 |
826018.664585581 |
958350.895387205 |
954949.011386274 |
919832.744821251 |
879392.450945993 |
865661.257506381 |
349709.136762599 |
370269.557553153 |
305764.631965448 |
376400.044760237 |
391391.770483636 |
351247.024536374 |
606158.273217404 |
598755.653197575 |
606167.065344056 |
POS_11471 |
4.988 |
591.17664 |
5-Methoxy-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one |
[M+Na]+ |
C26H32O14 |
PAEOIXITAYMQRF-BYSCJPLWSA-N |
COC1=CC=CC2=C1C(=C3C(C)OC(=O)C3=C2)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.796 |
66808.0152383867 |
57259.9816034043 |
60305.1119875653 |
78729.4116718565 |
60675.0067095606 |
40874.7559677548 |
31840.2575921219 |
49765.3890105554 |
40668.5983102361 |
52917.4815547466 |
48187.3692087045 |
60329.7006560866 |
53728.5648005321 |
30450.5661246533 |
40324.3948912897 |
48702.9187887508 |
36000.5452708188 |
53474.8998054834 |
31712.7112677868 |
41849.5495675473 |
36679.1175592072 |
52198.924685703 |
56290.2711104751 |
34006.3057735235 |
35875.1960969358 |
34111.304998755 |
33818.3274967669 |
POS_11523 |
13.425 |
593.27161 |
Deoxykhivorin |
[M+Na]+ |
C32H42O9 |
SUQFMFHTLHMZNM-SLBLICBISA-N |
CC(=O)OC1CC(OC(C)=O)C2(C)C3CCC4(C)C(OC(=O)C=C4C3(C)C(CC2C1(C)C)OC(C)=O)C5=COC=C5 |
Organoheterocyclic compounds |
Naphthopyrans |
|
|
0.749 |
387771.71414123 |
407778.869335118 |
429368.356136657 |
88450.9282576047 |
352903.28685838 |
23683.7030595239 |
191180.022757348 |
191552.827256145 |
34480.6674070203 |
712334.756314812 |
211245.374667293 |
959044.822944077 |
33891.2669633333 |
28066.4949805495 |
31279.5055928329 |
56484.7354613723 |
54109.6450874374 |
76053.0506272938 |
27930.4485974404 |
22247.1753785825 |
303786.70817654 |
26133.9574579916 |
406630.909504779 |
30539.7494758665 |
444770.242147247 |
485570.752920505 |
552912.215090644 |
POS_11524 |
13.64 |
593.27197 |
Pheophorbide A |
[M+H]+ |
C35H36N4O5 |
OINDWIFDMFYGDX-UHFFFAOYSA-N |
CCC1=C2[NH]C(=C1C)C=C3[NH]C(=CC4=NC(=C5C(C(=O)OC)C(=O)C6=C(C)C(=C2)N=C56)C(CCC(O)=O)C4C)C(=C3C=C)C |
Organoheterocyclic compounds |
Tetrapyrroles and derivatives |
Chlorins |
|
0.843 |
246081.951453706 |
8165195.72754298 |
12319195.0695486 |
53415.9778664736 |
4686457.72072496 |
20088.1637254525 |
557987.52060932 |
688008.949545509 |
639361.376294078 |
582154.367032661 |
463278.245498444 |
863536.444907521 |
24406.842769182 |
44867.8172153944 |
12064.199868357 |
30428.8183663657 |
42634.0354078674 |
1789891.42543112 |
1175522.2223878 |
1405361.68136557 |
772277.131869724 |
9477.2853651303 |
991797.957753971 |
933582.320523998 |
339962.194746548 |
1154512.04221438 |
1351829.27341049 |
POS_11658 |
12.411 |
599.40155 |
Crassostreaxanthin B |
[M+H]+ |
C40H54O4 |
LGLPDUBVWXHHHU-ZCJJJFIZSA-N |
CC(=O)C[C@@H](O)CC(/C)=C(C)/CC(=O)C(/C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C#CC1=C(C)C[C@@H](O)CC1(C)C |
Lipids and lipid-like molecules |
Prenol lipids |
Sesterterpenoids |
|
0.817 |
410.105585783162 |
1080.80825699429 |
440.037838587896 |
526.777221770163 |
92.0642849385004 |
131.1738551507 |
498823.422672811 |
497617.73602224 |
470681.175643407 |
521031.303766211 |
504310.559110295 |
427619.372893622 |
44353.2000665337 |
78596.4983746957 |
21971.0256768985 |
44612.7493669158 |
38318.2292663511 |
87358.5340464104 |
14618.8286859896 |
23822.4968672213 |
4771.91742286352 |
21801.2900283973 |
6845.37080399779 |
8971.17132980614 |
116005.30625638 |
101596.830585054 |
115829.807940942 |
POS_11669 |
13.565 |
599.4765 |
(3R)-9'-cis-1'-Methoxy-3',4'-didehydro-1 |
[M+H]+ |
C41H58O3 |
ZXONBNBMIDUHPG-RRRRBZLNSA-N |
COC(C)(C)C\\C=C\\C(C)=C\\C=C/C(CO)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C |
Lipids and lipid-like molecules |
Prenol lipids |
Tetraterpenoids |
|
0.712 |
256216.904005001 |
229998.88681215 |
176713.379809173 |
219227.378230028 |
896513.520769221 |
167164.396402372 |
1037683.45382249 |
1119968.35899061 |
1584296.1540049 |
1375024.92517524 |
1473913.15635108 |
1718872.95523355 |
2250426.79293876 |
229250.568688548 |
1935309.07539699 |
1865020.54357221 |
1590251.04616841 |
2026208.15268851 |
645782.247919403 |
406004.683194942 |
1074052.42317864 |
1343643.92244055 |
1129454.64994473 |
341573.752575166 |
1314606.86944064 |
1167720.11869168 |
1314979.1077057 |
POS_11691 |
4.233 |
600.26288 |
2-[[5-(4-Hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
[M+NH4]+ |
C28H38O13 |
MLMDACHSXKCQIF-UHFFFAOYSA-N |
COC1=CC(=CC(=C1O)OC)C2C(CO)C(CO)CC3=C(OC)C(=C(OC)C=C23)OC4OC(CO)C(O)C(O)C4O |
Lignans, neolignans and related compounds |
Lignan glycosides |
|
|
0.735 |
4805.85151385481 |
5289.04012722336 |
5304.07356706539 |
4734.60797287129 |
5087.46802027101 |
5534.54187726641 |
30379.1101003397 |
33531.3918123081 |
32081.6095396161 |
30385.701082394 |
32992.5104857427 |
30336.2458481314 |
11316.1672905246 |
12733.5381162202 |
11957.983094535 |
10151.3218157885 |
11248.8255528471 |
9945.00884822199 |
8783.86013180484 |
8504.57004044576 |
7655.03808897478 |
7419.57469797543 |
6970.30536297552 |
6503.86727500321 |
11433.3994264254 |
11420.0934840453 |
12955.2399912872 |
POS_11724 |
11.85 |
601.42114 |
Nostoxanthin |
[M+H]+ |
C40H56O4 |
JVPASJUYZJKFHY-HWFHZMFDSA-N |
CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C)\\C=C\\C=C(C)\\C=C\\C2=C(C)C[C@@H](O)[C@H](O)C2(C)C |
Lipids and lipid-like molecules |
Prenol lipids |
Tetraterpenoids |
C16284 |
0.737 |
3055.17158954723 |
757.691712530631 |
460.093225678203 |
907.767916355713 |
667.668190569036 |
483.834410256935 |
1647483.27622575 |
1805855.55951935 |
1752115.59571883 |
1842967.11615501 |
1676521.73450755 |
1779236.98293593 |
168592.275053706 |
149136.181490073 |
174650.196929846 |
162020.865586039 |
135829.494883448 |
153475.678170759 |
66475.441639544 |
52986.0771292674 |
48802.7907088961 |
52590.6595229824 |
43774.0729747435 |
60485.6395140602 |
501246.918821249 |
501259.564609084 |
498738.023388665 |
POS_1174 |
0.658 |
180.08614 |
D-Glucosamine |
[M+H]+ |
C6H13NO5 |
MSWZFWKMSRAUBD-IVMDWMLBSA-N |
N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
C00329 |
0.812 |
239520.552569807 |
230201.050002335 |
226278.475649872 |
228814.969188887 |
239607.764236181 |
237129.865863786 |
668788.519214484 |
681494.827794244 |
760601.601978037 |
721474.053116707 |
697107.449746492 |
772631.025790927 |
453688.26095742 |
474835.489609097 |
463541.244235202 |
490862.592156955 |
470208.000693244 |
481682.737640792 |
450626.761846243 |
452636.301015604 |
488184.504986986 |
502914.280124093 |
507519.782477854 |
478471.254675194 |
463097.877471751 |
479756.618576666 |
462318.612711441 |
POS_1175 |
10.975 |
180.09692 |
Tenamfetamine |
[M+H]+ |
C10H13NO2 |
NGBBVGZWCFBOGO-UHFFFAOYSA-N |
CC(N)CC1=CC2=C(OCO2)C=C1 |
Organoheterocyclic compounds |
Benzodioxoles |
|
C07577 |
0.709 |
6713.27345925694 |
8009.68544035048 |
7581.33373432538 |
7337.45994021446 |
7486.24962694812 |
7059.67310309649 |
24706.894724054 |
25013.8454284371 |
24282.2337688155 |
27125.2054316792 |
26014.3373523239 |
26018.038542768 |
69424.9281631615 |
69767.0332321356 |
71629.0595108067 |
70922.4973187798 |
69514.425378471 |
71872.0818919644 |
7258.79240709959 |
8008.6936664431 |
8388.19787946279 |
7563.1957735506 |
7962.63414145228 |
10042.4940382058 |
32562.948780828 |
32266.8368227598 |
32266.2348262325 |
POS_11762 |
5.715 |
603.16724 |
Naringin |
[M+Na]+ |
C27H32O14 |
DFPMSGMNTNDNHN-CSIAVLANSA-N |
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O |
|
|
|
|
0.83 |
907.901897383171 |
889.469988872508 |
620.338234880401 |
610.195319845307 |
825.522745932994 |
782.90200566475 |
3074.35702341268 |
4340.40550362354 |
3805.94420811048 |
6826.62827914399 |
3690.56645543183 |
3146.97875055833 |
146159.968612602 |
143410.491327812 |
140184.20838359 |
147825.722458448 |
154769.744713009 |
148342.62806227 |
3261.14560704424 |
3960.45076616476 |
3821.02211829916 |
4266.15556393727 |
3541.96066252608 |
4898.32345503947 |
13477.8494808975 |
13479.6036972012 |
13301.4595697977 |
POS_1179 |
9.709 |
181.04854 |
Aspirin |
[M+H]+ |
C9H8O4 |
BSYNRYMUTXBXSQ-UHFFFAOYSA-N |
CC(=O)OC1=C(C=CC=C1)C(O)=O |
Benzenoids |
Benzene and substituted derivatives |
Benzoic acids and derivatives |
C01405 |
0.934 |
10220.3838379241 |
11128.5150645195 |
14686.347907539 |
11141.9681571474 |
11956.480595456 |
11992.0041482447 |
5039.044241002 |
5918.7009716529 |
4546.74313477414 |
8492.4700533337 |
5450.6954405816 |
6117.30714943314 |
10350.8718910741 |
10923.2207236918 |
10780.8108614708 |
9767.96229808611 |
12866.4762585338 |
12414.8908733733 |
8426.72666428325 |
11376.4039756444 |
10591.8263835417 |
10232.8703612696 |
13726.5041015573 |
10867.306916446 |
9692.89644218183 |
9790.01271092476 |
8965.92611053415 |
POS_11804 |
5.615 |
605.21857 |
Diadinoxanthin A |
[M+Na]+ |
C40H54O3 |
CQEFYCLCHZUMAF-ACABJTFYSA-N |
CC1=C(C#CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC23OC2(C)CC(O)(O)CC3(C)C)C(C)(C)CCC1 |
Lipids and lipid-like molecules |
Prenol lipids |
Triterpenoids |
|
0.79 |
73899.2638051042 |
74866.8156636822 |
70918.5588859786 |
74520.1372053279 |
74193.9907895234 |
76877.2025965254 |
23395.7014765037 |
26900.5907572053 |
26730.0531618714 |
21233.2828535625 |
22460.3584387189 |
21817.1189529954 |
21931.4943551493 |
19840.7585340143 |
21553.1710650796 |
22023.3263227202 |
23156.5327769676 |
17929.8382684261 |
9382.94311291726 |
8017.91149019717 |
9014.95411195159 |
8566.91474129512 |
8539.98194035646 |
8814.60011213746 |
23765.9452268354 |
23881.5570497261 |
24976.8173101626 |
POS_1181 |
5.004 |
181.08414 |
Isopropyl 4-Hydroxybenzoate |
[M+H]+ |
C10H12O3 |
CMHMMKSPYOOVGI-UHFFFAOYSA-N |
CC(C)OC(=O)C1=CC=C(C=C1)O |
|
|
|
|
0.704 |
40196.4764967445 |
37663.9727973693 |
38924.7437113929 |
40414.01416447 |
41980.3986230592 |
40685.864293002 |
39633.4755063566 |
36625.3382639478 |
28119.0109625883 |
30901.6996848033 |
27259.2657757586 |
37335.2337087334 |
51035.6148039219 |
48324.0842160994 |
50026.450488797 |
49832.0648955569 |
58101.9033074239 |
58582.3117585466 |
30718.6775627855 |
35569.5219929743 |
30238.2313798665 |
31834.5729097279 |
32743.2842422196 |
19818.7489171769 |
41978.750222759 |
41985.6448658568 |
42516.1542191621 |
POS_1188 |
7.304 |
181.12051 |
Jasmolone |
[M+H]+ |
C11H16O2 |
SVRKACAGHUZSGU-SNAWJCMRNA-N |
O=C1C(=C(C)C(O)C1)CC=CCC |
|
|
|
|
0.748 |
5986.80930458353 |
7091.14520337369 |
9594.23650392719 |
6690.56417055796 |
14987.141781104 |
6421.68814180952 |
532743.782375433 |
537277.160298452 |
559472.347237045 |
569014.954274225 |
585884.892373454 |
567703.686250561 |
84408.4469590872 |
92698.0677135655 |
95419.7230011362 |
92112.8793368338 |
97606.1323881841 |
93100.1200747196 |
51677.5006109645 |
48492.3626645476 |
50279.7578600385 |
50821.0871203907 |
52079.4538317566 |
55402.4910463262 |
195175.092519575 |
193784.895545923 |
193777.082703401 |
POS_11973 |
11.762 |
609.26514 |
Isoreserpin |
[M+H]+ |
C33H40N2O9 |
QEVHRUUCFGRFIF-UHFFFAOYNA-N |
COC1C(CC2CN3CCC4=C([NH]C5=C4C=CC(=C5)OC)C3CC2C1C(=O)OC)OC(=O)C6=CC(=C(OC)C(=C6)OC)OC |
Alkaloids and derivatives |
Yohimbine alkaloids |
|
|
0.753 |
36763.7749098585 |
974.557596440997 |
26746.0533331096 |
1218.27108595827 |
476.486329246359 |
199.406539199008 |
79495.9058965977 |
91105.344440455 |
65768.870915454 |
86608.3992650962 |
96862.3370882921 |
102016.659461893 |
58210.3439868142 |
60123.9584036102 |
80133.1704408285 |
98326.4669403947 |
106478.924336867 |
101602.419334193 |
48776.3643070743 |
19209.7823268678 |
54317.2279541461 |
40980.1577177834 |
40616.5746706996 |
33644.1182229077 |
57199.7596635911 |
49995.0029379848 |
57176.6906926101 |
POS_11978 |
6.123 |
609.27917 |
Reserpine |
[M+H]+ |
C33H40N2O9 |
QEVHRUUCFGRFIF-MDEJGZGSSA-N |
COC1C(CC2CN3CCC4=C([NH]C5=C4C=CC(=C5)OC)C3CC2C1C(=O)OC)OC(=O)C6=CC(=C(OC)C(=C6)OC)OC |
Alkaloids and derivatives |
Yohimbine alkaloids |
|
C06539 |
0.836 |
1619.05699595356 |
1255.43084294856 |
895.571161746184 |
847.67731193332 |
928.350141815094 |
743.535580852673 |
10753.6460927424 |
10337.2871108587 |
5351.99457940846 |
10099.4340662344 |
11464.2389008803 |
10983.7505097512 |
31355.5063077717 |
43592.6577436726 |
23539.2627327751 |
41542.3246889698 |
43431.104436843 |
39649.6428340146 |
4833.90043936307 |
5167.59050009829 |
5515.32269101846 |
4117.91912582199 |
4783.7437359762 |
5776.07502470976 |
16477.0607907517 |
16475.1791090057 |
17312.1656398684 |
POS_11979 |
9.822 |
609.30206 |
Fangchinoline |
[M+H]+ |
C37H40N2O6 |
IIQSJHUEZBTSAT-VMPREFPWSA-N |
COC1=C2OC3=CC=C(C[C@@H]4N(C)CCC5=CC(=C(OC6=C7[C@H](CC(=C2)C=C1)N(C)CCC7=CC(=C6O)OC)C=C45)OC)C=C3 |
Lignans, neolignans and related compounds |
|
|
|
0.796 |
6788.08602612404 |
3184.29653127528 |
2501.18243940821 |
2570.82871013347 |
2159.99595413292 |
2757.84547717868 |
15449.9078285764 |
11501.4182238766 |
9257.80689045917 |
8541.27187008894 |
7114.76681569582 |
6475.13729900904 |
1453.50858417043 |
1957.73543978006 |
1047.12561123138 |
635.551130256865 |
1631.41468422161 |
2378.35757833703 |
141157.246163898 |
160616.918362735 |
154890.79261753 |
144629.189569009 |
162857.506219106 |
168298.079612092 |
51326.6815924051 |
40890.2635599743 |
50365.4199694537 |
POS_1198 |
7.614 |
181.15633 |
12-Hydroxydodecanoic acid |
[M-2H2O+H]+ |
C12H24O3 |
ZDHCZVWCTKTBRY-UHFFFAOYSA-N |
OCCCCCCCCCCCC(O)=O |
Organic acids and derivatives |
Hydroxy acids and derivatives |
Medium-chain hydroxy acids and derivatives |
C08317 |
0.75 |
7099.46849829395 |
10301.710601012 |
7281.74467778706 |
5699.87145810897 |
4453.6969153013 |
3934.75606740751 |
58500.8749567953 |
60305.6127668112 |
61174.8255014346 |
67529.5650117149 |
62275.017208707 |
64887.3425257435 |
5020.41213502462 |
10200.7877152675 |
4350.09826997276 |
7269.05629424302 |
24568.628442558 |
18990.2275548589 |
13206.8483357116 |
4595.75753042001 |
8318.00940347183 |
6294.70059415199 |
5157.18791200725 |
9536.38147107204 |
27208.3649733628 |
28435.6877123469 |
27205.4658740419 |
POS_11982 |
12.439 |
609.40692 |
Tulipanin |
[M+Na]+ |
C27H31O16 |
PLKUTZNSKRWCCA-LTSKFBHWSA-O |
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C5=CC(=C(O)C(=C5)O)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
C16315 |
0.792 |
1875.80938230021 |
1770.93557684459 |
2583.22491838437 |
3113.80389066546 |
2284.18154530919 |
3057.02067029543 |
46698.059989151 |
42229.0497654904 |
57161.6268886839 |
37832.7387025661 |
68963.0443893052 |
60577.6780393303 |
92559.9127065499 |
79913.3631495588 |
70474.6880711665 |
68511.9195489676 |
81031.0907020335 |
71381.1085770624 |
26146.4367663346 |
23620.7886575542 |
25294.6512914713 |
29092.6324942482 |
34398.9462994693 |
38206.1005244764 |
26624.6653520314 |
26623.2875862577 |
25468.6915676614 |
POS_12007 |
4.698 |
611.16095 |
Isoorientin 2''-O-glucopyranoside |
[M+H]+ |
C27H30O16 |
QWAZWXOCSOFIPS-UHFFFAOYSA-N |
OCC1OC(OC2C(O)C(O)C(CO)OC2C3=C(O)C4=C(OC(=CC4=O)C5=CC=C(O)C(=C5)O)C=C3O)C(O)C(O)C1O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
|
0.869 |
3110.32983486752 |
1216.96860333865 |
925.488244051438 |
2167.81450184326 |
941.701834160566 |
3265.65790866754 |
5687471.68650204 |
5750210.32097006 |
5795750.46449707 |
5737278.16890923 |
5890859.2083799 |
6029072.24876215 |
46733.727715375 |
45063.6052600759 |
48424.1603457782 |
49960.7360214111 |
46276.9772201391 |
48749.6015932779 |
22964.0141577692 |
21753.9367795184 |
20601.3838208512 |
18614.9765775612 |
20646.2457088892 |
19867.034321152 |
2076465.32620334 |
2052232.35950469 |
2066072.99969991 |
POS_12011 |
5.719 |
611.24316 |
[(1S,2R,4S,9R,10R,14S,15S,17S)-9-(Furan-3-yl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate |
[M+Na]+ |
C31H40O11 |
ADDLXGZBTXNVDS-OFNFSOOGSA-N |
COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(O)[C@H]3O[C@@]34C(CC[C@]5(C)C4CC(=O)O[C@H]5C6=COC=C6)[C@@]1(C)C2=O |
Lipids and lipid-like molecules |
Prenol lipids |
Triterpenoids |
|
0.756 |
5346.46743452601 |
5649.65428380643 |
2942.2460408983 |
5851.73079227331 |
6181.20151115181 |
6631.6522910876 |
34229.1344295707 |
32098.5615745226 |
30982.9702470055 |
30669.7735063456 |
32164.5229546947 |
32063.3535567181 |
18810.0548923496 |
17727.4818882217 |
18512.9432098363 |
18826.8842974159 |
20900.2349132328 |
16830.6999838543 |
15375.0776706223 |
15706.8227375289 |
13388.9216046159 |
14717.1721770764 |
12954.8427636986 |
14905.3964384613 |
25820.3237047911 |
24715.1948172425 |
24718.5191144979 |
POS_12012 |
9.828 |
611.32001 |
Daurisoline |
[M+H]+ |
C37H42N2O6 |
BURJAQFYNVMZDV-FIRIVFDPSA-N |
CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)OC)OC |
|
|
|
|
0.745 |
52253.1119398582 |
23590.7069506375 |
18360.9201644318 |
13114.9572264805 |
10851.6788783943 |
10586.9795656854 |
168651.748531771 |
78677.530905021 |
45382.2672323593 |
36538.5238052847 |
28784.7032150276 |
25949.8038830654 |
7948.36647238068 |
8283.15637729399 |
7774.09343579702 |
6717.85782863057 |
7190.03460810154 |
5015.91190520542 |
5852191.63539855 |
6149581.60479669 |
5897042.56309532 |
5943498.8427542 |
6083591.92054322 |
6247672.23285532 |
1453214.06918442 |
1409749.35448883 |
1458979.71404572 |
POS_12021 |
13.921 |
611.46216 |
(S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one |
[M+H]+ |
C28H34O15 |
ARGKVCXINMKCAZ-UZRWAPQLSA-N |
COC1=CC=C(C=C1O)[C@@H]2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C=C3O2 |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
|
0.803 |
130848.277967944 |
65474.9691467853 |
31862.0430837812 |
95215.8777468649 |
109554.670179011 |
69348.0004681778 |
97389.4809750849 |
130376.024680476 |
150963.066147411 |
149160.369746093 |
235772.232437817 |
222545.791527612 |
59553.0344890788 |
128765.077081288 |
113662.286726171 |
139209.579849935 |
67915.4791172289 |
94733.3957918966 |
165132.912690642 |
97437.3199160077 |
70444.8754575439 |
118550.729616621 |
99907.3238945543 |
55574.8834176336 |
50762.0135901601 |
50782.4562562999 |
58102.7197636851 |
POS_1214 |
5.417 |
182.18881 |
Dicyclohexylamine |
[M+H]+ |
C12H23N |
XBPCUCUWBYBCDP-UHFFFAOYSA-N |
C1CCC(CC1)NC2CCCCC2 |
Organic nitrogen compounds |
Organonitrogen compounds |
Cyclohexylamines |
|
0.811 |
23859.469247224 |
25167.8343509569 |
35650.0564334841 |
22791.6180134767 |
24908.823964516 |
25506.7671557035 |
22668.1825675099 |
22639.0037906345 |
23033.7086782783 |
22472.9276044037 |
22101.6510385637 |
20722.4626496006 |
21087.5441881218 |
20988.808689864 |
21760.9192152149 |
20656.558223772 |
30323.9088010942 |
20858.1936819408 |
27250.1281285298 |
27017.8235687896 |
25817.4178875831 |
26841.2720176281 |
36827.5063240843 |
26467.1772715456 |
23114.1556937179 |
23112.4451451157 |
23797.4919829212 |
POS_12162 |
5.063 |
617.14856 |
4-(3,4-Dihydroxyphenyl)-5-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-7-methoxycoumarin |
[M+Na]+ |
C27H30O15 |
GXDJGKMWLJOJFR-WUSKNVGPSA-N |
COC1=CC(=C2C(=C1)OC(=O)C=C2C3=CC(=C(O)C=C3)O)OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O |
Phenylpropanoids and polyketides |
Coumarins and derivatives |
Coumarin glycosides |
|
0.771 |
1052.77107768472 |
659.526993258032 |
909.341346467416 |
1164.48457951163 |
979.927220763321 |
532.184039548141 |
2306474.06021228 |
2346173.41431345 |
2332038.71974968 |
2230661.77978764 |
2248815.41876238 |
2141341.78272051 |
52495.2363802675 |
53769.0869249628 |
51103.2905404419 |
49446.2837091095 |
48582.0900338081 |
50768.3025239247 |
28551.8715108363 |
27692.1633551864 |
27430.5176746804 |
27385.3632007799 |
24753.5286254751 |
25304.3106168513 |
1190294.99947832 |
1161260.67958211 |
1204075.1026696 |
POS_1217 |
4.616 |
183.06541 |
Syringaldehyde |
[M+H]+ |
C9H10O4 |
KCDXJAYRVLXPFO-UHFFFAOYSA-N |
COC1=CC(=CC(=C1O)OC)C=O |
Benzenoids |
Phenols |
Methoxyphenols |
|
0.919 |
19177.1996936887 |
14266.5285077161 |
17358.3897543894 |
14820.3450828891 |
12486.6534819413 |
16571.1651915832 |
68082.9365285361 |
63254.1444081852 |
63634.6377373229 |
62365.159288634 |
68448.8932943372 |
72750.4430562411 |
26819.3635533888 |
27526.0727434697 |
27326.6006640608 |
27359.6346872566 |
31738.1789876897 |
28444.154312331 |
17080.0580835395 |
18789.0204989427 |
20070.7670081341 |
24424.1429484063 |
25294.7512710356 |
17399.2855957014 |
35563.9437761232 |
30133.6979608624 |
35583.0833154887 |
POS_12215 |
5.726 |
619.15887 |
Jaslanceoside A |
[M+Na]+ |
C27H32O15 |
HWTKLHMQRXNNDR-PVZHQXNISA-N |
COC(=O)CC1C(=CCOC(=O)C=CC2=CC=C(O)C(=C2)OC)C(OC=C1C(O)=O)OC3OC(CO)C(O)C(O)C3O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.819 |
9747.31197720443 |
10653.4362938479 |
9235.17123279817 |
10325.2071298415 |
10071.578282498 |
11946.2769282422 |
3894.33838099765 |
2292.07715541804 |
2808.58009392153 |
2640.76388954793 |
2520.70107814931 |
2999.60964663508 |
346193.563399949 |
342687.427837363 |
333127.116997279 |
339480.465332123 |
358937.983447862 |
347780.354268535 |
11187.1227739564 |
14692.6462176988 |
10754.6432851521 |
12810.9065461944 |
12396.1015681464 |
13675.072397597 |
33648.5144000545 |
33444.3062935656 |
33441.4471105462 |
POS_12325 |
11.248 |
625.40491 |
Peonidin-3,5-O-di-beta-glucopyranoside |
[M]+ |
C28H33O16 |
IPVSUYLZIAYTOK-DPOJTEBASA-O |
COC1=CC(=CC=C1O)C2=[O+]C3=C(C=C2OC4OC(CO)C(O)C(O)C4O)C(=CC(=C3)O)OC5OC(CO)C(O)C(O)C5O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
C16289 |
0.765 |
8903.81871561485 |
8937.56545458715 |
10291.3112251814 |
9638.87004934666 |
8000.57434983008 |
9474.47510604201 |
17456.2822989966 |
19435.5635215504 |
21187.5297515855 |
20672.9198981441 |
18385.3975579146 |
23232.5084209643 |
13991.7540102859 |
12610.9673040397 |
13016.9558406694 |
11580.5610521682 |
12433.8205849549 |
12365.1009275104 |
8928.87915962759 |
8085.32519747885 |
8944.50149191815 |
9033.10182790771 |
7982.23733878055 |
9701.07924423292 |
12074.0918750518 |
12072.6845416142 |
12897.9372271386 |
POS_12348 |
12.608 |
626.57062 |
Asteriaceramide A |
[M+H]+ |
C38H75NO5 |
NMJATLITVAZZIR-CHMRVKKNNA-N |
O=C(NC(CO)C(O)C(O)CCCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCCCCC |
|
|
|
|
0.822 |
397958.693060024 |
446763.491858645 |
406353.254823243 |
458319.035996007 |
470414.052056978 |
514747.394077385 |
79089.3509827072 |
15111.3655528776 |
18362.7725422246 |
9715.29617832591 |
16779.5939031637 |
16068.1028828471 |
414102.320609516 |
404683.597765555 |
372387.683448806 |
386971.188185275 |
345484.22021736 |
349702.886175717 |
310913.475889927 |
191202.03667538 |
164125.653368836 |
147915.117143111 |
121788.430462323 |
126904.564902421 |
147.550372544515 |
145.400077223278 |
198.003613779541 |
POS_12356 |
13.916 |
627.22632 |
[(1S,4As,6S,7R,7aS)-6-acetyloxy-4-[[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(acetyloxymethyl)-7-hydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate |
[M+Na]+ |
C27H40O15 |
CPMZLIRNESDGDD-RTKYVFNWSA-N |
CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2OC(C)=O)C3CC(OC(C)=O)C(O)(COC(C)=O)C13 |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.76 |
218.968460830925 |
818.169227671207 |
350.929416272336 |
543.569982301333 |
623.284101129476 |
112.892853529846 |
127184.124725659 |
143810.697732027 |
136796.320200685 |
136450.965380293 |
156025.250931603 |
149303.826113763 |
30879.200878935 |
37682.6351586935 |
33844.6127180538 |
35820.6878373907 |
37934.5085423643 |
39833.182730996 |
26770.3039973013 |
22114.9151755392 |
22204.427201059 |
24326.7901319874 |
11667.9320533993 |
19649.7950253 |
64717.0000507644 |
67625.5325981769 |
63360.4340883141 |
POS_1241 |
10.571 |
184.07141 |
Phosphocholine |
[M]+ |
[C5H15NO4P]+ |
YHHSONZFOIEMCP-UHFFFAOYSA-O |
C[N+](C)(C)CCO[P](O)(O)=O |
Organic nitrogen compounds |
Organonitrogen compounds |
Quaternary ammonium salts |
C00588 |
0.818 |
37412.5530417149 |
45831.7416482228 |
49003.8901492421 |
56238.9062259736 |
63747.6304359586 |
49665.5518365749 |
22052.268848478 |
24048.8416792838 |
27095.5621031123 |
25895.4729652185 |
31925.1831623291 |
24761.2484757104 |
66692.2745539726 |
43410.474869849 |
44693.5587884184 |
44492.0853053878 |
47360.1296783221 |
42665.7416075522 |
41716.3314122991 |
25040.8560988329 |
19360.5039113195 |
21838.9340870856 |
22893.7595861637 |
22116.9071512571 |
20463.3577796921 |
20951.8340054764 |
20946.3995692106 |
POS_1246 |
0.599 |
184.07329 |
Phosphorylcholine |
[M+H]+ |
C5H15NO4P+ |
YHHSONZFOIEMCP-UHFFFAOYSA-N |
C[N+](C)(C)CCO[P](O)([O-])=O |
Organic nitrogen compounds |
Organonitrogen compounds |
Quaternary ammonium salts |
|
0.957 |
732785.858722623 |
744855.709899385 |
710610.495279017 |
629178.486010386 |
641980.129186668 |
632982.285358034 |
13014.7682704958 |
13810.5885038441 |
12997.1897241239 |
12770.1070447266 |
13329.7727044217 |
13038.9291420234 |
348079.878460284 |
346081.359430314 |
285031.384111079 |
340218.105264717 |
307591.197597186 |
330906.11076088 |
186131.16806042 |
183602.222464268 |
193574.300978407 |
220322.99514173 |
183725.969413804 |
222736.704317641 |
215643.158885667 |
222398.832318164 |
222144.753620546 |
POS_12551 |
11.375 |
637.30365 |
Thalsimine |
[M+H]+ |
C38H40N2O7 |
YWNUNVSMOKMJMG-LJAQVGFWSA-N |
COC1=C2OC3=CC=C(CC4=NCCC5=CC(=C(OC6=C(OC)C(=C(OC)C7=C6[C@H](CC(=C2)C=C1)N(C)CC7)OC)C=C45)OC)C=C3 |
Phenylpropanoids and polyketides |
Tannins |
|
|
0.707 |
280760.731242436 |
272638.381540732 |
275129.083020259 |
290788.01934288 |
286583.010100731 |
271479.686164105 |
37349.9134026612 |
42524.6843403793 |
44660.2983732077 |
46647.1203669789 |
44161.6518297921 |
40254.7623114008 |
90598.2018855775 |
90714.0155777996 |
85686.9893985632 |
89700.2312566612 |
92726.4299751057 |
89559.2734350191 |
77605.7985116973 |
72563.0798618835 |
74894.2174465938 |
70285.4003982344 |
60931.4790013826 |
74138.3356488679 |
52205.7906325208 |
53563.3681185914 |
53552.746171598 |
POS_1266 |
10.85 |
185.1507 |
(5S)-5-Heptyloxolan-2-one |
[M+H]+ |
C11H20O2 |
PHXATPHONSXBIL-JTQLQIEISA-N |
CCCCCCC[C@H]1CCC(=O)O1 |
Organoheterocyclic compounds |
Lactones |
Gamma butyrolactones |
|
0.702 |
83659.0464554793 |
78959.0718839657 |
75641.9985404971 |
80234.9583399681 |
79417.816401603 |
74969.5976822465 |
92023.8484150886 |
81369.1620102504 |
65387.3630457525 |
72485.8403147748 |
63305.5605464929 |
55855.9632831189 |
71107.1722970961 |
63110.1762067456 |
76559.1547593411 |
73337.4101159938 |
80388.4147969939 |
80347.7167655904 |
70782.0790701008 |
73159.2352228997 |
84878.3711314457 |
84702.2738302796 |
86187.1408380232 |
95852.2951898877 |
70634.4513047688 |
83814.5134037318 |
70488.0265762277 |
POS_12885 |
6.443 |
659.15619 |
9-Methoxy-7-[4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one |
[M+Na]+ |
C29H32O16 |
FIMKKXUVGBDUNE-UHFFFAOYSA-N |
COC1=C2OCOC2=CC3=C1C(=O)C(=CO3)C4=CC=C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C=C4 |
Phenylpropanoids and polyketides |
Isoflavonoids |
Isoflavonoid O-glycosides |
|
0.748 |
2289.42169266618 |
2592.45874892659 |
2349.08074907016 |
2106.47358651581 |
2674.41139539442 |
2534.2570452028 |
1922.20414188774 |
1982.38797714819 |
291.743404579174 |
837.793674266283 |
704.676844621519 |
346.0249176842 |
60166.1237367702 |
62078.6943906635 |
57205.6378298784 |
58228.8713954118 |
57476.5042355149 |
58547.6826002252 |
331.990520447346 |
179.990670267647 |
353.522470145319 |
276.85543089404 |
232.365469968873 |
376.010643369653 |
19337.9970865004 |
18070.888058975 |
19329.1417760073 |
POS_13022 |
4.685 |
667.27466 |
Syrosingopine |
[M+H]+ |
C35H42N2O11 |
ZCDNRPPFBQDQHR-UHFFFAOYNA-N |
CCOC(=O)OC1=C(OC)C=C(C=C1OC)C(=O)OC2CC3CN4CCC5=C([NH]C6=C5C=CC(=C6)OC)C4CC3C(C2OC)C(=O)OC |
Alkaloids and derivatives |
Yohimbine alkaloids |
|
|
0.755 |
6312.1372786567 |
5693.91178253703 |
2361.2484291158 |
6066.02256549561 |
4400.96077953261 |
6869.45390935151 |
104080.933506761 |
131031.964092234 |
121041.96702051 |
128424.973786628 |
112552.65342895 |
148146.922361541 |
22677.4867680163 |
33344.6186377791 |
20744.0359027995 |
25912.5091129993 |
20284.7557436436 |
17605.2474121424 |
9228.04368656876 |
5598.68812506793 |
4032.50529181602 |
18512.101833631 |
6815.25515472701 |
2840.31156313221 |
79815.0113272304 |
79877.5257441049 |
85458.5117457147 |
POS_13053 |
7.413 |
669.34479 |
Goshonoside F5 |
[M+Na]+ |
C32H54O13 |
QIOMMMCQFIBVKA-PPQBIMEKSA-N |
CC(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC12C)=CCOC4OC(CO)C(O)C(O)C4O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.797 |
72462.2132682611 |
73815.31011951 |
73984.9168758376 |
77353.6514862203 |
83006.9692156125 |
82040.6022695381 |
2774.71686345327 |
5760.61823493407 |
5352.12823613499 |
6545.71810741498 |
5336.89150070648 |
2876.59283266271 |
290.383050942381 |
2508.42616739113 |
1065.91906388618 |
1468.70864820301 |
1199.79840012117 |
1900.95202806166 |
2451.61258429262 |
2130.33709657106 |
1376.43783599494 |
2550.33678118155 |
1771.02632794109 |
2083.18659697396 |
11931.8601917782 |
11306.4817416883 |
11931.8069946795 |
POS_13102 |
7.825 |
673.38837 |
1-O-[(2alpha,3beta,5xi,9xi,18xi,19alpha)-2,3,19-trihydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose, |
[M+Na]+ |
C36H58O10 |
CUOZRGBQTOSWAY-IFBFNMMESA-N |
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1O)C(=O)OC6OC(CO)C(O)C(O)C6O |
Lipids and lipid-like molecules |
Prenol lipids |
Triterpenoids |
|
0.782 |
9071.36392529216 |
11921.7777040907 |
11829.7282660479 |
10494.927097468 |
10867.9186608359 |
11068.909664135 |
16286.2996007319 |
7458.24658699568 |
7564.33264900698 |
17838.407470724 |
14375.4649049985 |
9834.15206430028 |
99.9475696467249 |
440.6398628311 |
190.198962730086 |
219.151404035074 |
56.9796283613667 |
139.266746916447 |
131.947769079935 |
258.444106086905 |
395.993794924969 |
383.504400525708 |
247.87479163969 |
133.39903383089 |
4614.06246560721 |
6092.36488990897 |
4596.43823903262 |
POS_1314 |
6.605 |
189.09004 |
3-Butylidenephthalide |
[M+H]+ |
C12H12O2 |
WMBOCUXXNSOQHM-UHFFFAOYSA-N |
CCCC=C1C2=CC=CC=C2C(=O)O1 |
|
|
|
|
0.714 |
1494.81190695103 |
1372.78178384874 |
4977.66504561492 |
1087.30095862087 |
2513.54880823614 |
2384.91497711193 |
120785.581676986 |
117804.652082851 |
121670.297195542 |
119666.386954713 |
124630.591434302 |
123137.336936082 |
48920.8615016384 |
46743.6470095423 |
48708.602014993 |
2719.30540951429 |
49029.212575291 |
47329.5327333129 |
2777.55961452653 |
1857.25975687592 |
4471.27737438276 |
2835.8641329872 |
4949.91977739429 |
5080.83115192827 |
40015.3668378609 |
40286.9632790571 |
40286.9769620355 |
POS_1318 |
5.86 |
189.12508 |
2-(1-Phenylethyl)-3,6-Dihydro-2H-Pyran |
[M+H]+ |
C13H16O |
YZZCODTUVAVDER-AAEUAGOBSA-N |
O1CC=CCC1C(C=2C=CC=CC2)C |
|
|
|
|
0.773 |
2500.74676798224 |
4094.7325395239 |
1820.31158134727 |
2880.6384223844 |
2095.81581756945 |
5126.38630520075 |
189517.499282087 |
183070.49115889 |
184055.038413988 |
182442.151462727 |
184703.548873514 |
189011.772443018 |
17092.5109741749 |
11229.4775961028 |
12263.6351447027 |
14132.0169016139 |
12735.2893207341 |
8742.60812439949 |
7860.7427605304 |
9165.7073259006 |
8773.20074973454 |
8603.47908738358 |
8454.02778976654 |
7701.00924983263 |
59606.9033905612 |
56412.9138086899 |
59609.3361090293 |
POS_13227 |
13.629 |
683.50934 |
3-{1,10-dihydroxy-10-methyl-3-[2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl}propyl dodecanoate |
[M+H]+ |
C43H70O6 |
CAEDYXLYBKMFFK-YNQJBBLQNA-N |
O=CC(=C1CCC(O)(C)C2(CC(OC2O)C=C(C=CC3=C(C)CCC(C)C3(C)C)C)C1CCCOC(=O)CCCCCCCCCCC)C |
|
|
|
|
0.715 |
4111.99493321851 |
2507.99103344103 |
1511.80046335634 |
1146.79944848259 |
1828.1165292558 |
1088.02102173915 |
96118.1417203996 |
120229.121487052 |
108194.725992686 |
105592.310877206 |
116966.46130132 |
80844.2256626834 |
12043.8250384267 |
17313.4203909156 |
7490.89893381928 |
26771.118040722 |
11907.9398892536 |
12585.6480939316 |
6822.37941597623 |
3738.49236153612 |
17928.8459853667 |
14122.6076184053 |
19349.7482836652 |
10366.8952392777 |
60142.5434559716 |
60234.7096096003 |
52192.6430513397 |
POS_1324 |
0.703 |
189.13063 |
L-Homoarginine |
[M+H]+ |
C7H16N4O2 |
QUOGESRFPZDMMT-YFKPBYRVSA-N |
NC(CCCCNC(N)=N)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
C01924 |
0.721 |
71098.7253960229 |
66498.5614069232 |
63555.1082563653 |
35064.785721967 |
74438.9380874286 |
74612.3759224515 |
221249.018476363 |
220934.337618671 |
216824.449593397 |
213450.819104333 |
226471.184563755 |
229292.207043958 |
126751.297268587 |
233780.382725654 |
238626.431082905 |
241133.912603833 |
151136.677416132 |
233636.153361739 |
167528.35264753 |
181276.711364713 |
193524.379955193 |
188046.500927221 |
202879.327356837 |
209622.126500645 |
189110.529173389 |
189158.000639751 |
189183.344705909 |
POS_1325 |
0.734 |
189.15771 |
N6,N6,N6-Trimethyl-L-lysine |
[M+H]+ |
C9H20N2O2 |
MXNRLFUSFKVQSK-QMMMGPOBSA-N |
C[N+](C)(C)CCCC[C@H](N)C([O-])=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
C03793 |
0.796 |
89707.4146362624 |
81094.6528051267 |
82198.0018869686 |
86943.8935465256 |
52460.1937806585 |
81066.2189934856 |
556952.21173741 |
521580.430009561 |
575883.10588388 |
595686.128137932 |
584809.653300451 |
619443.238339681 |
88146.4464749727 |
86622.9366849726 |
86523.7016463351 |
94948.5097206979 |
83494.7286228519 |
92909.4059834959 |
738842.686831824 |
770835.361089798 |
807504.013299934 |
449608.59164936 |
381198.148993317 |
761772.354215752 |
396124.876098221 |
500730.535258004 |
472577.001123173 |
POS_13408 |
7.225 |
697.33899 |
Cyanidin-3-(6''-malonylglucoside) |
[M+NH4]+ |
C24H23O14 |
ROQLTZUOXIQBDO-GRAUSCIISA-O |
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C(C([C@@H](C(O4)COC(=O)CC(=O)O)O)O)O)O)O)O)O |
|
|
|
|
0.838 |
22906.1286069229 |
22607.1520825565 |
22425.3361289684 |
24080.8110922585 |
24034.9747211249 |
24174.4879040044 |
4138.90564110875 |
6315.25490361383 |
5713.46180851576 |
2569.48218574702 |
3263.47005328356 |
4229.02382014078 |
1065.49511588802 |
770.45445390838 |
1331.57487061485 |
1087.87164458379 |
790.552356636149 |
632.256158150849 |
974.315730712048 |
580.137460479461 |
475.261991707848 |
432.680137089755 |
1483.83136443921 |
673.899632606498 |
7402.4816163326 |
7403.70796033519 |
6927.14424313215 |
POS_1344 |
14.066 |
191.10292 |
Ligustilide |
[M+H]+ |
C12H14O2 |
IQVQXVFMNOFTMU-FLIBITNWSA-N |
CCCC=C1OC(=O)C2=C1CCC=C2 |
Organoheterocyclic compounds |
Isobenzofurans |
|
|
0.786 |
5381.63483316079 |
887.186036169526 |
859.289576053151 |
4346.19640010223 |
743.813957603649 |
4084.30997848269 |
78974.2807612048 |
121503.778118062 |
128029.847008564 |
88686.294881766 |
111189.662932328 |
93641.0005156837 |
9023.15345405323 |
5050.89843658213 |
8834.4821373196 |
9336.10543269773 |
9740.79233657035 |
9355.73183438726 |
79894.9006503491 |
74303.4141590472 |
77944.8506842601 |
67234.8972110718 |
75203.3596690045 |
73288.2233155906 |
56505.3054070194 |
57126.6980856015 |
57299.1027921094 |
POS_13503 |
5.844 |
705.38428 |
1-O-[(2alpha,3beta,5xi,6beta,9xi,18xi,19alpha)-2,3,6,19,23-pentahydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose |
[M+Na]+ |
C36H58O12 |
BBPOLSMDPRNEHZ-VDWCOSHKSA-N |
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1O)C(=O)OC6OC(CO)C(O)C(O)C6O |
Lipids and lipid-like molecules |
Prenol lipids |
Triterpenoids |
|
0.785 |
22167.9059459397 |
20815.30976979 |
21438.6297265035 |
24948.1650850767 |
20247.0493800808 |
25401.087122413 |
6376.78967760523 |
7821.89769796378 |
8569.69071125877 |
8617.23448808072 |
9812.23594139365 |
8757.27527548279 |
2105.04830240007 |
2646.84617273318 |
2604.17895104248 |
2271.48839373789 |
3848.03585850349 |
1629.56659349457 |
108010.740025556 |
101798.24617602 |
102546.699544638 |
112455.570560141 |
105039.664438452 |
109699.884933511 |
28406.2994144614 |
25555.1595195403 |
28412.8714431271 |
POS_13510 |
12.801 |
706.45874 |
Solanidine base + O-Hex-dHex |
[M+H]+ |
C39H63NO10 |
ZLSYCIYRYZUJCZ-UHFFFAOYSA-N |
CC1CCC2C(C)C3C(CC4C5CC=C6CC(CCC6(C)C5CCC34C)OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)N2C1 |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Steroidal glycosides |
|
0.779 |
12885.4655813978 |
13024.6999152545 |
27483.9576331476 |
16609.7476295894 |
12201.6112808001 |
19271.5917924668 |
16007.5788039663 |
26806.8042062151 |
18974.5215577165 |
19096.3159228365 |
11358.9223667595 |
14628.4330453566 |
30544.0346775372 |
22622.1595919009 |
28855.9952819642 |
14329.9394697525 |
22962.3826545534 |
10748.9264858666 |
38361.7415971054 |
9532.57778548716 |
25404.0317087829 |
20825.6676426857 |
20901.2796294968 |
19199.1615595406 |
2238.61136364985 |
1573.94910654035 |
2242.14362865962 |
POS_13525 |
7.101 |
707.39502 |
[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6-dihydroxy-7,12,16-trimethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate |
[M+Na]+ |
C36H60O12 |
RCCBGOMNZWYBTJ-UHFFFAOYSA-N |
CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(O)CC(O)C45CC35CCC12C)C(=O)OC6OC(CO)C(O)C(O)C6O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.748 |
128.425201446709 |
266.735583409026 |
287.892298055705 |
338.50343420134 |
129.241031909228 |
208.99547064532 |
117743.006062482 |
138692.389346133 |
52991.2082588941 |
146726.274307111 |
152583.58806672 |
86804.9595995573 |
681.061843616366 |
665.505427803729 |
712.706210887166 |
703.027417068695 |
936.881683064571 |
682.341851387886 |
2533.00291702668 |
1898.40435395217 |
2144.93801231214 |
1989.33350245544 |
2236.11084022505 |
2496.95881397545 |
13488.3363170346 |
17806.270239947 |
13477.8029193953 |
POS_13595 |
5.119 |
713.20331 |
Methyl (5Z)-5-[2-(4-hydroxy-3-methoxybenzoyl)oxyethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
[M+Na]+ |
C33H38O16 |
UGIFUOHGTIYUFC-AOVQYZRUSA-N |
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C3=CC=C(O)C(=C3)OC)C1CC(=O)OCCC4=CC=C(O)C=C4 |
Phenylpropanoids and polyketides |
Tannins |
Hydrolyzable tannins |
|
0.793 |
22127.9339441281 |
25463.7369539756 |
23934.7445628956 |
21223.8657295117 |
27784.2083444624 |
21762.6862308246 |
10425.8838447982 |
5088.55681370643 |
10254.6338711224 |
4153.72209171538 |
9974.77215508814 |
9475.6506944376 |
799.162061355705 |
812.827598067588 |
959.649254335583 |
837.570462533795 |
663.658584233325 |
1614.1899244658 |
1026.02872811044 |
1622.53912588643 |
1216.45079240309 |
1601.27636360359 |
1659.26197725162 |
1279.07222219961 |
10703.9418502225 |
10000.5086396617 |
10487.9999914024 |
POS_13618 |
12.525 |
715.38867 |
[(2R,3R,4S,5S,6R)-3-Acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] 14-hydroxytetradecanoate |
[M+Na]+ |
C34H60O14 |
QYCCCSUFDHWKRW-KSHKLCIXSA-N |
CCCCCC(=O)OC1C(OCC(O)C(O)CO)OC(COC(C)=O)C(OC(C)=O)C1OC(=O)CCCCCCCCCCCCCO |
Lipids and lipid-like molecules |
Saccharolipids |
|
|
0.716 |
8016.11206468699 |
8755.2180271152 |
9350.55946400607 |
14323.8601684952 |
12035.4851677445 |
11157.2861169167 |
6110.93434893502 |
9351.81296120184 |
11044.606679408 |
5213.45636512342 |
9334.27540630753 |
10679.5626328904 |
10092.6908212071 |
11299.751721854 |
11105.3196796443 |
13010.5928591388 |
13226.0919870867 |
12822.8985269508 |
15732.5939094896 |
16855.8657807761 |
12966.7315928908 |
14318.6368235365 |
14877.4935294493 |
15739.9337496678 |
203.052946400399 |
147.263140563587 |
150.538645864429 |
POS_1374 |
3.975 |
192.06456 |
5-Hydroxyindole-3-acetic acid |
[M+H]+ |
C10H9NO3 |
DUUGKQCEGZLZNO-UHFFFAOYSA-N |
OC(=O)CC1=C[NH]C2=C1C=C(O)C=C2 |
Organoheterocyclic compounds |
Indoles and derivatives |
Indolyl carboxylic acids and derivatives |
C05635 |
0.704 |
1208.0187155766 |
735.753092929044 |
724.394335865317 |
756.570616184402 |
1362.64954739052 |
973.79980808969 |
94589.2035953396 |
91441.726297452 |
94432.9551632797 |
95422.8389728911 |
98141.6138099303 |
100622.934874528 |
4698.49242518064 |
4770.05373866371 |
4632.83464008495 |
4485.62444260126 |
4781.6843686255 |
4310.23984691487 |
4855.50447299124 |
4518.10463852075 |
5091.56282324319 |
4487.82895369701 |
5009.98690435397 |
5172.37680876715 |
30304.6485661081 |
30260.0026783943 |
30195.5824819661 |
POS_1379 |
4.453 |
193.04768 |
Isoscopoletin |
[M+H]+ |
C10H8O4 |
SYTYLPHCLSSCOJ-UHFFFAOYSA-N |
COC1=C(C=C2C=CC(=O)OC2=C1)O |
|
|
|
|
0.843 |
1193.37719708734 |
1045.12511008703 |
514.588162328876 |
916.250482419757 |
879.815500653214 |
1222.01899268741 |
39464.1568720444 |
37401.6689936843 |
39315.4712804856 |
38414.6757346601 |
39760.7045764485 |
41318.069549143 |
4378.45789972455 |
4242.80163919209 |
4547.23340373086 |
4077.49786843196 |
4441.66556530528 |
4653.87287290716 |
2739.82991343819 |
2970.34103520394 |
2819.20049500016 |
3219.56328451165 |
3056.49936223464 |
3476.87527572388 |
13449.3781258218 |
13820.3092720514 |
13448.9104658747 |
POS_138 |
0.602 |
102.05477 |
1-Azaniumylcyclopropane-1-carboxylate |
[M+H]+ |
C4H7NO2 |
PAJPWUMXBYXFCZ-UHFFFAOYSA-N |
NC1(CC1)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.717 |
21713.8383615209 |
21385.3792450743 |
18833.4395479296 |
20736.8118628159 |
24089.6967818224 |
21574.7507647832 |
30590.3457647999 |
30296.5308389286 |
30157.1116454284 |
32905.3859717747 |
32855.5807516941 |
31009.7420396058 |
72135.5831600371 |
67626.9376709737 |
71479.8208745489 |
68455.3079015919 |
70050.0724322807 |
66345.8528282531 |
22464.099256961 |
22141.3969735201 |
24046.5453943949 |
22889.0821366119 |
21962.1484029971 |
24919.7931573785 |
37461.7734654405 |
36762.3052564833 |
36762.8718893161 |
POS_1382 |
3.887 |
193.08405 |
Myristicin |
[M+H]+ |
C11H12O3 |
BNWJOHGLIBDBOB-UHFFFAOYSA-N |
COC1=C2OCOC2=CC(=C1)CC=C |
Organoheterocyclic compounds |
Benzodioxoles |
|
C10480 |
0.744 |
10006.4850443189 |
9196.64631335807 |
9925.69359765395 |
14086.0037473708 |
16207.2416122111 |
16064.3717502908 |
18985.0195807179 |
13708.7580441381 |
16362.6444492553 |
14856.8615452493 |
18495.9418143047 |
18759.0000452199 |
3963.86954435672 |
3867.31398609484 |
2738.75788544321 |
5257.65899545077 |
3924.70272284439 |
7132.41194056164 |
14457.3301456695 |
10283.6016479016 |
14209.7452537879 |
13817.4454142324 |
10647.5169247028 |
14550.6590688332 |
12312.8246736096 |
11103.2994154815 |
12306.4572381597 |
POS_1385 |
6.062 |
193.12012 |
Senkyunolide A |
[M+H]+ |
C12H16O2 |
ZPIKVDODKLJKIN-NSHDSACASA-N |
CCCC[C@H]1C2=C(C=CCC2)C(=O)O1 |
|
|
|
|
0.802 |
24717.5582779466 |
25920.831596417 |
26714.0237055894 |
25601.8614827126 |
27145.7087263055 |
28926.6875157344 |
118440.750504255 |
115046.247366287 |
113013.134235784 |
112112.985552866 |
121785.028599654 |
119726.804064822 |
18330.4829335887 |
16910.0590013787 |
19810.6556592615 |
14604.0184795067 |
18408.0353799992 |
16908.7860095496 |
4767.00819275313 |
11484.1163818929 |
8112.49760954038 |
10984.7291719944 |
12473.7105920004 |
10217.0118186021 |
39844.7533643598 |
40490.9954036608 |
40471.9844897773 |
POS_13982 |
11.337 |
745.41516 |
Naadp |
[M]+ |
C21H28N6O18P3 |
QOTXBMGJKFVZRD-HISDBWNOSA-O |
NC1=NC=NC2=C1N=C[N]2C3OC(CO[P](O)(=O)O[P](O)(=O)OCC4OC(C(O)C4O)[N+]5=CC=CC(=C5)C(O)=O)C(O)C3O[P](O)(O)=O |
Nucleosides, nucleotides, and analogues |
(5'->5')-dinucleotides |
|
|
0.82 |
7790.98987536933 |
8366.43340828756 |
9270.86671168708 |
8308.14742294547 |
9767.96607020424 |
9663.4748135658 |
48105.4590359316 |
50458.6003674287 |
51930.9774804864 |
51364.0618219589 |
46216.3452629326 |
43331.0377835495 |
6639.13098893597 |
7434.2888860349 |
5840.6913640388 |
6693.66915016974 |
6167.884727243 |
6258.63909177549 |
1913.62825525509 |
1511.79563767707 |
1563.5654456213 |
1494.04274171466 |
1827.81932298376 |
1420.17486375006 |
20772.0000062196 |
21094.6654018081 |
20579.9864243528 |
POS_14049 |
13.468 |
749.50873 |
(2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one |
[M+H]+ |
C38H72N2O12 |
MQTOSJVFKKJCRP-OHJWJPDZSA-N |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.752 |
11976.2724590548 |
9267.8434411117 |
5424.59199163028 |
7515.01386752869 |
5224.47758743654 |
10741.3143155644 |
8832.09763399065 |
5817.38386778403 |
4827.12166791948 |
6990.84797773379 |
7154.52015781423 |
4459.78098566755 |
10798.7422304847 |
13316.0934469564 |
12288.0816784666 |
12915.8341321074 |
15390.0242570489 |
13311.703300113 |
22139.600245689 |
26941.2799601441 |
28032.17957687 |
27945.7606467975 |
33602.3622008487 |
24526.4583288768 |
10272.3575043564 |
10280.0969792049 |
10463.8921989918 |
POS_1413 |
5.004 |
194.11441 |
3,4-Methylenedioxymethamphetamine |
[M+H]+ |
C11H15NO2 |
SHXWCVYOXRDMCX-UHFFFAOYSA-N |
CNC(C)CC1=CC2=C(OCO2)C=C1 |
Organoheterocyclic compounds |
Benzodioxoles |
|
|
0.714 |
21090.7585395603 |
30920.5411677187 |
22769.4126738947 |
35174.0796638183 |
22461.6561639135 |
22134.7719972476 |
38234.3339497478 |
37668.6788052623 |
38767.8967338047 |
34558.44139309 |
34812.1360699465 |
38881.2378614402 |
146860.982233936 |
151908.756788485 |
147780.673920372 |
147188.907646945 |
137714.539053347 |
114540.397710714 |
38400.5959432566 |
41759.7210448211 |
37931.0117654261 |
36920.5703778677 |
38064.8429194262 |
37491.3128425715 |
56819.961833922 |
55478.1917634512 |
56822.7260628728 |
POS_1416 |
8.428 |
195.06436 |
Dimethyl phthalate |
[M+H]+ |
C10H10O4 |
NIQCNGHVCWTJSM-UHFFFAOYSA-N |
COC(=O)C1=C(C=CC=C1)C(=O)OC |
Benzenoids |
Benzene and substituted derivatives |
Benzoic acids and derivatives |
C06318 |
0.754 |
7831.10867839901 |
7608.76375319645 |
8165.2630782712 |
8061.80598076316 |
8035.83300441908 |
7962.73568442941 |
890.103991361882 |
1934.72966331288 |
2799.42639260903 |
2639.04161228707 |
974.304318355981 |
1564.78680684781 |
541.67240995675 |
537.768871141573 |
884.958928919007 |
2486.89231644557 |
908.720082051 |
653.822012018156 |
3391.77233557531 |
3330.13370510739 |
2244.78154779223 |
2290.41070419956 |
3947.41147382587 |
2648.19888994031 |
4843.6788911965 |
4847.04662013742 |
4759.61541729065 |
POS_1420 |
3.973 |
195.08566 |
Caffeine |
[M+H]+ |
C8H10N4O2 |
RYYVLZVUVIJVGH-UHFFFAOYSA-N |
C[N]1C=NC2=C1C(=O)N(C)C(=O)N2C |
Organoheterocyclic compounds |
Imidazopyrimidines |
Purines and purine derivatives |
C07481 |
0.794 |
18316.8522766252 |
21072.5912801652 |
20840.9213349987 |
19494.2614128425 |
22169.1607805421 |
19794.8739379979 |
3957.95273061589 |
2851.60747287731 |
2667.36577939733 |
2636.4432096003 |
3205.49306778104 |
5440.24812832445 |
5647.15925153781 |
4188.40598053669 |
3315.18802769912 |
4147.43435215384 |
3670.14162317932 |
4106.28000062362 |
4722.04466209443 |
3950.47955947014 |
2246.14700546862 |
4186.14548899123 |
3024.19101678902 |
6075.64016985238 |
10583.5761497337 |
10587.4447491637 |
10444.0919812466 |
POS_14264 |
4.844 |
765.25519 |
(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3,5-Dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
[M+Na]+ |
C34H46O18 |
FFDULTAFAQRACT-XKBSQSBASA-N |
COC1=C(OC2OC(CO)C(O)C(O)C2O)C(=CC(=C1)C3OCC4C3COC4C5=CC(=C(OC6OC(CO)C(O)C(O)C6O)C(=C5)OC)OC)OC |
Lignans, neolignans and related compounds |
Lignan glycosides |
|
|
0.86 |
812.455521274101 |
847.605851377646 |
557.445307025243 |
614.690965790795 |
623.380411552559 |
448.542137530953 |
122565.746896368 |
113351.398487834 |
112586.065069529 |
120481.149905605 |
112230.312447659 |
108716.283121881 |
4723.38594799729 |
4986.70728891306 |
5137.61043545035 |
4241.590917864 |
3995.28458288422 |
5160.19501311299 |
36665.8743921653 |
34214.8799515691 |
36107.6041513782 |
32430.0282580641 |
33041.5923357944 |
34730.4903463904 |
57847.0704644634 |
57960.0432077428 |
57971.7236505076 |
POS_1428 |
6.46 |
195.13602 |
5-(6-Methyl-6-hydroxyheptyl)furan-2(5H)-one |
[M-H2O+H]+ |
C12H20O3 |
RFEPDQFPTNCOBK-UHFFFAOYSA-N |
CC(C)(O)CCCCCC1OC(=O)C=C1 |
Organoheterocyclic compounds |
Dihydrofurans |
Furanones |
|
0.723 |
5941.77052937535 |
11816.0883158828 |
12357.5370791454 |
7001.06883762155 |
11572.3682427464 |
11763.6816386046 |
134291.945863697 |
108520.077990708 |
108116.512269446 |
112348.930022895 |
112966.273771288 |
117246.396643375 |
9267.59989087985 |
6871.46843214188 |
7125.30066977107 |
8561.29080110026 |
10770.5474231587 |
4594.06275622478 |
7188.90884258477 |
7042.0082065036 |
8585.12662494594 |
7811.41743441293 |
12730.1912493313 |
10932.0167543367 |
42297.2659905311 |
43554.1602522062 |
43552.0295739277 |
POS_14402 |
14.004 |
773.48462 |
Salinomycin |
[M+Na]+ |
C42H70O11 |
KQXDHUJYNAXLNZ-XQSDOZFQSA-N |
CCC(C1CCC(C)C(O1)C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C5CCC(O)(CC)C(C)O5)C(O)C=C3)C(C)CC2C)C(O)=O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.791 |
5875.12473369451 |
3091.17892816522 |
3800.67030217662 |
2860.36884262486 |
3945.22630125576 |
4495.54440947357 |
38000.5751793857 |
20958.2397657871 |
35334.5650779522 |
47397.0691266778 |
52797.2445423101 |
41549.2601930173 |
17852.0925506875 |
21823.8466076939 |
28266.6680141486 |
27200.6983721117 |
21159.2046815598 |
6043.73766667844 |
8663.5578446775 |
6907.32387737642 |
8629.62491677886 |
7873.84553982497 |
12808.2149780524 |
12867.9645691128 |
27155.7584997169 |
22938.0257061226 |
27231.6065568077 |
POS_14450 |
5.702 |
777.36597 |
[(1R,3R,10S,13R,14S,17R)-3-[(2R)-5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate |
[M+Na]+ |
C38H58O15 |
XWYDFNHNSVTJFP-CSVIMRPTSA-N |
COC1C(O)C(C)OC(OC2C(O)C(O)C(OC3CC4CCC5C(CCC6(C)C(CCC56O)C7=CC(=O)OC7)C4(C)C(C3)OC(C)=O)OC2CO)C1O |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Steroid lactones |
|
0.741 |
23719.5452199808 |
24054.2905221301 |
19755.3197690144 |
24933.5286868927 |
31682.4823202446 |
21539.9014987976 |
58795.6821332456 |
45815.1503734751 |
61412.399709359 |
51409.0937279055 |
55858.5221450597 |
58525.8571445261 |
4349.47021482152 |
10584.2457264447 |
3583.82573404984 |
3567.42861719742 |
12515.7857592115 |
8784.50836324743 |
16018.334857214 |
17463.5282371492 |
14579.1379120646 |
16001.111500897 |
16351.9042493033 |
17241.4092335307 |
34431.8986153676 |
26352.9684176263 |
34408.2697912969 |
POS_1451 |
4.07 |
197.07828 |
Ethyl vanillate |
[M+H]+ |
C10H12O4 |
MWAYRGBWOVHDDZ-UHFFFAOYSA-N |
CCOC(=O)C1=CC(=C(O)C=C1)OC |
Benzenoids |
Benzene and substituted derivatives |
Benzoic acids and derivatives |
|
0.781 |
12698.717847471 |
11725.6623604439 |
11098.8243697479 |
10864.3422220588 |
11512.7757249899 |
11353.1807866927 |
27341.0430494015 |
27409.1117713628 |
25147.3785714144 |
31052.2400954544 |
31587.4715421381 |
29650.3233109061 |
17711.2151137282 |
18888.7770726147 |
19232.7430387718 |
17974.2079404048 |
19236.3442297182 |
18493.2861229698 |
14141.9567927103 |
13800.334424483 |
15322.7366229872 |
14001.367622567 |
14027.914281595 |
15977.7084686764 |
17275.4615809902 |
18958.4811222078 |
17244.068543052 |
POS_1453 |
4.772 |
197.11531 |
Loliolide |
[M+H]+ |
C11H16O3 |
XEVQXKKKAVVSMW-WRWORJQWSA-N |
CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12 |
Organoheterocyclic compounds |
Benzofurans |
|
|
0.77 |
2622.53084890395 |
1256.5912406527 |
4339.09431452542 |
2235.79196858213 |
2166.0559622671 |
2415.15711616377 |
44640.6586436407 |
41200.7456009343 |
40806.1407094601 |
40445.1178207299 |
39678.0612257196 |
39049.6722103575 |
6598.92820410867 |
3278.72693232241 |
2670.33031731712 |
4968.21481933121 |
5342.44469118389 |
3451.29304503785 |
4336.03699626747 |
8334.6200022267 |
6107.55222060858 |
4531.57010070774 |
4811.1516624517 |
5374.8999635257 |
15415.2631955425 |
13450.6434884997 |
15389.2511852826 |
POS_1460 |
10.975 |
197.15176 |
Neryl acetate |
[M+H]+ |
C12H20O2 |
HIGQPQRQIQDZMP-FLIBITNWSA-N |
CC(=O)OCC=C(C)CCC=C(C)C |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty alcohol esters |
C09861 |
0.781 |
38833.4484020404 |
42920.9112616903 |
43480.2070243387 |
42233.1745948153 |
43603.8587291981 |
45713.3840005492 |
83363.0777856971 |
85661.1384194411 |
81194.8766606837 |
81289.880568461 |
82657.1480063119 |
81641.7175742884 |
189343.117057458 |
190766.963572083 |
188905.157701787 |
187386.904740636 |
192131.936341595 |
199221.414961264 |
31981.6951158288 |
33304.1167771836 |
48162.976185567 |
46465.7250456696 |
46359.763299734 |
46604.0053122151 |
87301.9819155852 |
90489.3117964861 |
87302.7399119509 |
POS_14607 |
13.579 |
787.44696 |
3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9-(2-methylpropyl)-12-(1-phenylethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone |
[M+H]+ |
C42H58N8O7 |
JYHXDMQYXCMDPF-UHFFFAOYSA-N |
CC(C)CC1N=C(O)C(N=C(O)C(N=C(O)C(C)N=C(O)CCCN=C(O)C(CC2=C[NH]C3=C2C=CC=C3)N=C(O)C(C)N=C1O)C(C)C)C(C)C4=CC=CC=C4 |
Organic acids and derivatives |
Peptidomimetics |
Hybrid peptides |
|
0.766 |
1500.43467796105 |
442.658625050099 |
383.114504278174 |
472.538729776264 |
61.8361820773022 |
663.576736750553 |
59120.3493435903 |
66567.4294449522 |
63896.9402990253 |
69155.3829264193 |
72872.5067050165 |
73253.5939984229 |
3670.37727802857 |
2468.95174079664 |
2798.87824574943 |
2178.7594372586 |
3924.80945220066 |
1742.66330758186 |
1740.58825313901 |
969.584540517698 |
1815.52700370917 |
1345.07445269457 |
977.177691743401 |
1550.33033931126 |
61295.7794875438 |
63787.1882843947 |
61290.3552138121 |
POS_14631 |
13.781 |
789.46777 |
Ginsenoside Rk1 |
[M+H]+ |
C42H70O12 |
KWDWBAISZWOAHD-MHOSXIPRSA-N |
CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)C |
|
|
|
|
0.751 |
19998.9788731358 |
17972.9957134994 |
15865.5501487222 |
12804.0560881948 |
19838.8254165516 |
19085.7195923911 |
30481.5472568118 |
27947.5350878476 |
29367.6384012105 |
27525.9935066975 |
28122.7120064849 |
29298.6655747051 |
35867.0411602052 |
35670.702229925 |
35129.3105373901 |
38606.9391623927 |
35583.3572368159 |
30916.4251822226 |
17455.8322041692 |
14368.5374537977 |
16053.3543120335 |
17697.6021823094 |
16340.2522253798 |
16196.3235058781 |
29594.922843155 |
29276.2348539384 |
29273.8839973958 |
POS_14712 |
5.732 |
795.4151 |
Unguisin E |
[M+Na]+ |
C41H56N8O7 |
NZNSTOHSZZLSNP-UHFFFAOYSA-N |
CC(C)C1N=C(O)C(N=C(O)C(N=C(O)C(C)N=C(O)CCCN=C(O)C(CC2=C[NH]C3=C2C=CC=C3)N=C(O)C(C)N=C1O)C(C)C)C(C)C4=CC=CC=C4 |
Organic acids and derivatives |
Peptidomimetics |
Hybrid peptides |
|
0.746 |
354.892160376341 |
458.566950982932 |
317.374839963199 |
205.07243027297 |
178.082191807005 |
179.225593043199 |
35592.134938331 |
36430.773102833 |
35687.3863702481 |
33390.8720522824 |
36107.8406814173 |
35731.6591533818 |
3252.31527887369 |
5085.45022536435 |
3050.12430324906 |
6409.16544369935 |
6732.56450547781 |
8556.45322145202 |
1448.59509486461 |
1306.12917578787 |
1618.22451356179 |
1252.97686240841 |
1830.60693119172 |
1698.43805010373 |
13433.1181585778 |
13261.8287934599 |
13432.7926261929 |
POS_14735 |
13.814 |
797.47937 |
(3beta,5xi,9xi)-3-{[2-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid |
[M+H]+ |
C42H68O14 |
WCMJLEULXWUCRF-QGHRCVSFSA-N |
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C5CC[C@@]34C)[C@@H]2C1)C(O)=O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.715 |
64222.6640461275 |
8371.28120440776 |
40550.6377832517 |
43483.2723309826 |
12755.7291806235 |
23871.1394028929 |
60582.968064891 |
85418.8507292577 |
120568.566448755 |
27628.5789816686 |
21774.3877082308 |
192101.953396358 |
91901.2643688732 |
92685.0480207529 |
70374.6254409192 |
128488.751272089 |
80807.5108892337 |
53551.1372062434 |
14659.8276685081 |
41217.0916010053 |
17912.8549178978 |
32227.5871555795 |
42117.6196581081 |
40202.4959259402 |
78731.243791908 |
86557.2823768291 |
86405.4589987038 |
POS_14839 |
4.418 |
806.14026 |
1,2,4,6-Tetragalloylglucose |
[M+NH4]+ |
C34H28O22 |
YXZYFHXWEOAXLF-UGAZNADUSA-N |
OC1C(OC(=O)C2=CC(=C(O)C(=C2)O)O)C(COC(=O)C3=CC(=C(O)C(=C3)O)O)OC(OC(=O)C4=CC(=C(O)C(=C4)O)O)C1OC(=O)C5=CC(=C(O)C(=C5)O)O |
Phenylpropanoids and polyketides |
Tannins |
|
|
0.713 |
33836.0914427308 |
32228.6407293977 |
28094.1542488744 |
33294.8349229564 |
27234.2151668124 |
36275.2563726828 |
34868.2918159823 |
37033.1103437457 |
37761.4623571795 |
37283.7952289944 |
38534.936364216 |
36843.563348796 |
23175.5545092845 |
25572.2585268099 |
25290.2099409234 |
25447.8393921076 |
26792.4735501353 |
27721.089443607 |
50547.2984855599 |
54514.4355764971 |
48116.5269996478 |
51200.9950371809 |
52404.4657294281 |
58070.126677806 |
36324.4849448212 |
36324.8908410682 |
36607.5044157361 |
POS_15150 |
13.936 |
838.63751 |
Isobutyryl CoA |
[M+H]+ |
C25H42N7O17P3S |
AEWHYWSPVRZHCT-NNYIDDMCSA-N |
CC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)[N]2C=NC3=C2N=CN=C3N |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty acyl thioesters |
|
0.858 |
295850.804982597 |
245995.311238115 |
237048.151642957 |
222463.057827876 |
190130.370545927 |
183978.382310472 |
111537.49055 |
19686.0776183194 |
18457.4063793636 |
15215.9525666411 |
20747.0014887851 |
24889.5672839588 |
93437.2894998118 |
105251.352274658 |
95608.1442313893 |
91617.1069255423 |
80103.1403519367 |
89760.6635553441 |
137622.514290369 |
150640.306530028 |
171649.836248466 |
148091.70862533 |
177386.862412122 |
137137.185157602 |
619.034548871153 |
923.276459213733 |
926.371689342846 |
POS_15297 |
13.392 |
863.49182 |
{6-[2-(hexadecanoyloxy)-3-(icosa-5,8,11,14,17-pentaenoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid |
[M+Na]+ |
C45H76O12S |
IIDPUWZBYVLQEU-GJCHBECBNA-N |
O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)CCCC=CCC=CCC=CCC=CCC=CCC |
|
|
|
|
0.842 |
6549.27396360561 |
1324.39078195305 |
5940.67118493064 |
2033.58671976883 |
2186.00685167583 |
2279.0562606395 |
172350.015574286 |
201015.960866286 |
208925.059791135 |
209278.992810409 |
212861.541688794 |
244451.213367055 |
42336.9381349849 |
39385.7656448202 |
37035.1741543216 |
42220.3642155486 |
40820.4424684511 |
41761.291566657 |
9713.40155004288 |
10525.7412373347 |
16351.0449360201 |
11976.2535502242 |
13379.1178987054 |
12545.8494354819 |
91339.6139186158 |
91344.1527922658 |
92949.5585390545 |
POS_15326 |
13.698 |
868.50244 |
alpha-Solanine |
[M+H]+ |
C45H73NO15 |
ZGVSETXHNHBTRK-UDJLNJFBSA-N |
C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)N2C1 |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Steroidal glycosides |
|
0.722 |
11499.469270549 |
9399.11368378167 |
13020.0379950401 |
8545.44656162562 |
10723.1947041874 |
10220.0715561221 |
14817.7411360831 |
16734.2471793952 |
13979.264547273 |
18109.954796334 |
15431.0527090076 |
18263.1199107947 |
3989.25412921097 |
3812.44556850408 |
4364.01751262883 |
4455.61216087009 |
3964.76543757733 |
3658.17313077945 |
3485.43904085998 |
4335.58084172754 |
4008.23124834979 |
3454.95001394245 |
2504.61755458859 |
5373.06490099562 |
8688.74566155346 |
7858.55301613523 |
8689.44637189838 |
POS_1546 |
0.646 |
203.05261 |
Fructose (Generic Ketohexose) |
[M+Na]+ |
C6H12O6 |
LKDRXBCSQODPBY-UHFFFAOYSA-N |
OCC1(O)OCC(O)C(O)C1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.861 |
2419120.1114991 |
2369667.99436146 |
2278843.63772843 |
2470149.51011301 |
2544500.48465926 |
2570907.86042847 |
8590207.85284149 |
8543618.18503099 |
9295436.11257811 |
9012638.85814364 |
8677961.87364911 |
9204697.34617841 |
3079326.36414159 |
3019201.09696937 |
2908055.21823316 |
3176681.60136626 |
2873427.69017994 |
3157148.20180498 |
4064960.17021293 |
4133365.36001774 |
4296570.49436015 |
4529073.23836044 |
4099850.5444785 |
4357191.61302514 |
4403351.98617826 |
4544480.62748353 |
4403023.90765189 |
POS_15480 |
13.142 |
893.54364 |
Chlorophyll a from Chlorella |
[M]+ |
C55H72MgN4O5 |
ATNHDLDRLWWWCB-ZPPYAHEGSA-M |
[Mg++].CCC1=C(C)C2=NC1=CC3=C(C)C4=C([N-]3)C(=C5N=C(C=C6[N-]C(=C2)C(=C6C)C=C)C(C)C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C(=O)OC)C4=O |
Organoheterocyclic compounds |
Tetrapyrroles and derivatives |
Chlorins |
|
0.832 |
6801.17321206985 |
4739.22828353716 |
17461.0333266626 |
36377.3264107278 |
7035.50068992196 |
76685.738604281 |
22341.6547566958 |
27814.4038770312 |
21358.6800253714 |
20922.8189556153 |
29716.3476353125 |
22780.9934545127 |
1233.2649735216 |
12663.0873581553 |
375.590753926074 |
15221.7044627186 |
21632.0798440629 |
2126.50155184549 |
16265.3981426506 |
9403.78256581687 |
9176.08450120111 |
9319.35313658899 |
1757.3573170535 |
8709.24140178027 |
63380.5074199818 |
24414.3589651368 |
63349.9392327271 |
POS_1552 |
1.346 |
203.13754 |
2-[(2-Ammonio-4-methylpentanoyl)amino]propanoate |
[M+H]+ |
C9H18N2O3 |
HSQGMTRYSIHDAC-UHFFFAOYSA-N |
CC(C)CC(N)C(=O)NC(C)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.716 |
2835.6722845651 |
5043.95824109293 |
1421.33962884842 |
3966.41556353167 |
1550.27162907374 |
6899.11780389071 |
15613.3610303942 |
19111.6832327148 |
14060.2294801056 |
15715.9052362366 |
15859.8848801166 |
17035.3723195312 |
73179.4456075216 |
76338.6356538041 |
113159.905258875 |
93318.0221652518 |
69089.3926937401 |
84503.3383052496 |
2957.68929123324 |
12305.1978439682 |
4688.89923022441 |
9082.73997293481 |
4598.69400057803 |
9093.03605806077 |
21041.7043135315 |
19732.2950382074 |
21242.9804019267 |
POS_1553 |
0.796 |
203.14941 |
N,N-Dimethylarginine |
[M+H]+ |
C8H18N4O2 |
YDGMGEXADBMOMJ-LURJTMIESA-N |
CN(C)C(=N)NCCCC(N)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
C03626 |
0.954 |
139334.525732822 |
160760.51189735 |
133887.571773551 |
166854.676048332 |
154453.466900712 |
170363.219434449 |
236383.190563092 |
191280.557924769 |
187195.562751272 |
200084.278170717 |
190600.415394847 |
191499.31462746 |
835126.906812928 |
762925.237701733 |
348493.857406958 |
763239.394780656 |
679268.868115108 |
737744.445579796 |
472270.054553555 |
457859.044026207 |
467719.117530765 |
475467.481834191 |
408671.759277302 |
447516.954823049 |
435448.442229911 |
426692.893024869 |
435453.576581888 |
POS_1554 |
11.496 |
203.17569 |
Selina-4(14),7(11)-diene-9-ol;[1S-(1alpha,4abeta,8aalpha)]-Decahydro-8a-methyl-5-methylene-3-(1-methylethylidene)-1-naphthalenol |
[M+H-H2O]+ |
C15H24O |
KIWHFBIBAJSYHN-JCUKGLBFNA-N |
OC1CC(=C(C)C)CC2C(=C)CCCC12C |
|
|
|
|
0.773 |
73533.6114620606 |
65964.8272824687 |
36976.220549772 |
38222.062147269 |
53451.3393767872 |
32312.4941926022 |
69712.4334246219 |
46868.3759149561 |
35807.9577930042 |
91819.9606185827 |
59474.5465968285 |
79915.1184132587 |
46664.9538146756 |
66609.1224727994 |
45895.4435695646 |
53960.1831316775 |
59271.8930964183 |
63439.4986220062 |
39382.7755436133 |
78643.3564681096 |
73222.9428538343 |
44343.3088294577 |
80233.9613059254 |
34386.6330746608 |
45139.8556016547 |
45143.9213987557 |
44489.6114284485 |
POS_15541 |
12.942 |
907.51678 |
Chlorophyll b from Chlorella |
[M]+ |
C55H70MgN4O6 |
MSLKMRUEVOYOOZ-FCFLHPMBSA-L |
[Mg++].CCC1=C(C=O)C2=NC1=CC3=C(C)C4=C([N-]3)C(=C5N=C(C=C6[N-]C(=C2)C(=C6C)C=C)C(C)C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C(=O)OC)C4=O |
Organoheterocyclic compounds |
Tetrapyrroles and derivatives |
Chlorins |
|
0.775 |
8881.58891267915 |
2952.74357399699 |
6846.19192893536 |
1115.01419361194 |
1334.67298768562 |
737.839328860367 |
28824.6473774303 |
28330.1168367345 |
30752.1963421124 |
33542.0371556878 |
36292.2716344673 |
41128.9568632526 |
19190.0820355069 |
28159.4316597236 |
26296.083169339 |
35044.2458096613 |
31510.5823826675 |
17479.4765382038 |
16396.4193843402 |
8433.01956124418 |
19700.938240214 |
6646.20140308785 |
13009.8914086064 |
13556.451039185 |
20529.3096117586 |
20524.173064224 |
21932.5298952515 |
POS_15616 |
13.497 |
921.49133 |
Stachybocin C |
[M+Na]+ |
C52H70N2O11 |
GBUQOBUNFQDAQG-CRDDFVEESA-N |
C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]13CC4=C(O)C=C5C(=O)N(CC5=C4O3)[C@@H](CCCCN6CC7=C8O[C@]9(CC8=C(O)C=C7C6=O)[C@H](C)CCC%10C(C)(C)[C@H](O)[C@H](O)C[C@]9%10C)C(O)=O |
Organoheterocyclic compounds |
Isoindoles and derivatives |
Isoindolines |
|
0.72 |
240.60794266928 |
46.8308205464923 |
337.196859822206 |
408.238497713634 |
247.075613317169 |
256.857303604083 |
38011.233744284 |
36912.9127180435 |
36301.2917823505 |
40623.3578487394 |
40877.1001868276 |
34619.8490218695 |
4777.13053010964 |
4940.83037501236 |
4758.48384544039 |
5204.3390076123 |
4553.11483516686 |
4668.93378954076 |
2705.71848821237 |
3321.3358073083 |
2309.36357826068 |
2636.24851180818 |
2455.16510300185 |
1433.77729954883 |
11882.4015342214 |
11882.8701190904 |
11464.0398139481 |
POS_15662 |
13.243 |
933.57111 |
Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside |
[M+H]+ |
C43H49O23 |
BXEZTCOKOLHMKY-CHYZIXFFSA-O |
COC1=CC(=CC(=C1O)O)C2=C(OC3OC(COC4OC(C)C(OC(=O)C=CC5=CC=C(O)C=C5)C(O)C4O)C(O)C(O)C3O)C=C6C(=CC(=CC6=[O+]2)O)OC7OC(CO)C(O)C(O)C7O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
|
0.726 |
28869.079684435 |
1335.01265978665 |
1048.88660854679 |
1743.55389562941 |
731.015322623161 |
1749.84664787448 |
5777.45814659531 |
38638.9966204376 |
33664.7503408322 |
41031.9753464387 |
38925.8688087935 |
33125.9564270503 |
5550.16286808056 |
18312.2595844029 |
14882.3271271637 |
20380.4696030514 |
20819.3092514387 |
20079.598122393 |
23998.5819880428 |
12037.6670752154 |
8871.35303202033 |
8857.92571620156 |
6867.4177274309 |
7822.03749145206 |
1293.79118154675 |
1290.07323825175 |
1554.19120371748 |
POS_157 |
0.671 |
104.10681 |
Choline |
[M]+ |
C5H14NO |
OEYIOHPDSNJKLS-UHFFFAOYSA-N |
C[N+](C)(C)CCO |
Organic nitrogen compounds |
Organonitrogen compounds |
Quaternary ammonium salts |
C00114 |
0.9 |
11215726.7947956 |
11565585.0150098 |
10306818.6045429 |
11699446.5460038 |
11401488.3979055 |
11525709.9649548 |
12890688.89075 |
13348952.1533045 |
13105661.5891482 |
13317839.5251645 |
12974990.3104063 |
13865634.026297 |
18955553.7466017 |
18687045.7458002 |
19241231.3276534 |
20297179.6680939 |
17422291.2221982 |
19788525.1009571 |
15291214.1093075 |
14418004.13988 |
16438633.8126922 |
16365763.6100512 |
14455710.8462618 |
15232683.3110419 |
15033112.7390438 |
15033113.5409319 |
15050072.8497694 |
POS_15769 |
12.79 |
955.53259 |
Notoginsenoside R1 |
[M+Na]+ |
|
LLPWNQMSUYAGQI-OOSPGMBYSA-N |
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](C[C@@]34C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.705 |
344.489443146001 |
356.381353718854 |
211.171945942255 |
53.9610861194599 |
135.826154444032 |
267.738777169445 |
75226.1666353694 |
71309.4063776596 |
74204.918686768 |
74251.45702669 |
70984.785362115 |
77659.4107514357 |
29827.6098370686 |
34519.6462654099 |
40939.3525349862 |
21116.107802306 |
40574.6914008804 |
38661.1919528428 |
3502.86896393612 |
5250.40572407995 |
4983.93809254456 |
4171.24281510409 |
10162.836508911 |
4715.66398872142 |
31175.5148859106 |
27298.2381855848 |
31214.4221321503 |
POS_1603 |
11.937 |
205.19196 |
Patchouli alcohol |
[M+H]+ |
|
GGHMUJBZYLPWFD-DUNKBJDJSA-N |
C[C@H]1CCC2(O)C(C)(C)C3CC[C@@]2(C)C1C3 |
Organic oxygen compounds |
Organooxygen compounds |
Alcohols and polyols |
|
0.888 |
32431.518018352 |
33388.9267462543 |
41658.0814891655 |
26027.499317498 |
24776.4812925998 |
40655.4549128618 |
51438.6949449733 |
53332.4594091901 |
78777.5199468343 |
54131.9637244104 |
56838.6594895673 |
40347.074647294 |
127777.275833973 |
146209.305500637 |
139098.153852928 |
136060.405097387 |
134890.890632775 |
151863.676711584 |
58414.0557763781 |
37117.0253034176 |
64500.2323386211 |
61823.8737907885 |
34122.5504137909 |
74586.0291902497 |
52176.8218327877 |
52395.4745875032 |
47188.7632485287 |
POS_1617 |
4.269 |
207.06403 |
Sinapoyl malate |
[M+H]+ |
C15H16O9 |
DUDGAPSRYCQPBG-UFFNRZRYSA-N |
COC1=C(O)C(=CC(=C1)C=CC(=O)OC(CC(O)=O)C(O)=O)OC |
Phenylpropanoids and polyketides |
Cinnamic acids and derivatives |
Hydroxycinnamic acids and derivatives |
|
0.765 |
1736.7970719235 |
3858.57263740395 |
2160.39736366997 |
2261.91897315214 |
2846.12768908036 |
1042.8153032699 |
51678.3907080901 |
53563.4105170506 |
52436.9542582153 |
52612.7291774179 |
54873.7770280295 |
48915.6199071074 |
1583.1259385038 |
1838.92571561821 |
2239.56309994024 |
3010.20273884032 |
1435.10871905998 |
2991.53039483243 |
992.556749927956 |
633.169728117375 |
1695.08217840593 |
1356.14108088402 |
1165.543867572 |
2232.40692758655 |
17496.5891468881 |
17508.7224059323 |
17813.559615578 |
POS_1625 |
5.208 |
207.10097 |
Ethyl 4-methoxycinnamate |
[M+H]+ |
C12H14O3 |
DHNGCHLFKUPGPX-RMKNXTFCSA-N |
CCOC(=O)/C=C/C1=CC=C(C=C1)OC |
|
|
|
|
0.783 |
30832.3163700613 |
39994.8580624292 |
45792.7974729578 |
37418.3567849256 |
31415.6468693279 |
46905.7057794074 |
112697.413227816 |
108524.227443322 |
115034.383267555 |
117276.356146426 |
115881.277780758 |
126298.929309875 |
40551.7260873251 |
45248.0904409575 |
41076.3727910846 |
46223.5754986163 |
41409.4120317323 |
46044.9335713685 |
25960.4889711531 |
27542.5273323849 |
27964.7605295411 |
28914.905825869 |
44611.3623207584 |
26334.290725782 |
64112.3030572094 |
61127.7831923487 |
64121.4143207419 |
POS_1630 |
7.351 |
207.13663 |
Dexibuprofen |
[M+H]+ |
C13H18O2 |
HEFNNWSXXWATRW-JTQLQIEISA-N |
CC(C)CC1=CC=C(C=C1)[C@H](C)C(O)=O |
Phenylpropanoids and polyketides |
Phenylpropanoic acids |
|
|
0.73 |
5981.66797059707 |
7520.25493877034 |
7201.6601023498 |
6679.23493808507 |
7040.67557244243 |
6280.69013586257 |
427022.636087829 |
415528.652235339 |
420976.974103386 |
429435.064320985 |
434701.139522884 |
440780.736578683 |
44223.7946527963 |
43539.9085404842 |
45588.7122493667 |
46467.58914255 |
44734.8786390146 |
43949.6794583579 |
12612.9737495596 |
12205.9902909372 |
13032.9868172806 |
11505.4654543795 |
13524.0867894454 |
13272.6929836831 |
138055.516854874 |
137316.466136031 |
137634.999990551 |
POS_1658 |
5.374 |
209.07816 |
Sinapaldehyde |
[M+H]+ |
C11H12O4 |
CDICDSOGTRCHMG-ONEGZZNKSA-N |
COC1=CC(=CC(=C1O)OC)C=CC=O |
Benzenoids |
Phenols |
Methoxyphenols |
|
0.763 |
22484.4967744571 |
23307.9830847608 |
21567.6611360704 |
24501.1240025922 |
24492.5439504906 |
27539.9403561622 |
17880.680293793 |
16318.0670064793 |
15705.4153195583 |
7568.59681253296 |
18056.970171358 |
18415.803355159 |
39771.0537737266 |
39160.456470601 |
38843.7418126795 |
41704.6360170808 |
39149.2896978591 |
41682.5233328251 |
15156.8767765534 |
13770.0921317841 |
14091.9366077802 |
13589.8655717362 |
13618.6749541115 |
15222.2338745252 |
22623.0738070457 |
22059.3212023416 |
22059.7714142649 |
POS_1660 |
4.751 |
209.07904 |
3,5-Dimethoxycinnamic acid |
[M+H]+ |
C11H12O4 |
VLSRUFWCGBMYDJ-ONEGZZNKSA-N |
COC1=CC(=CC(=C1)C=CC(O)=O)OC |
Phenylpropanoids and polyketides |
Cinnamic acids and derivatives |
Hydroxycinnamic acids and derivatives |
|
0.787 |
4948.70425440909 |
3835.2158873183 |
4659.37797014134 |
3048.71830866945 |
5092.39464188565 |
5619.51493682174 |
56638.387493009 |
64311.1348315149 |
62516.4061859415 |
61646.9729399547 |
62923.0455148721 |
62851.6113190409 |
12085.9647967007 |
12290.9862782721 |
12003.8158394292 |
13504.9781344846 |
12430.5922566728 |
13355.0017141318 |
11571.1271416696 |
13158.1239373464 |
13449.7015226525 |
13070.6164483977 |
13259.1368698487 |
13616.4340812765 |
26234.3754595346 |
25436.9712621614 |
26234.5190353959 |
POS_1663 |
4.428 |
209.11729 |
12-Hydroxyjasmonic acid |
[M-H2O+H]+ |
C12H18O4 |
RZGFUGXQKMEMOO-BSANDHCLSA-N |
OCC\\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O |
Lipids and lipid-like molecules |
Fatty Acyls |
Lineolic acids and derivatives |
|
0.774 |
20129.2090631416 |
20596.2280367078 |
21135.0839316138 |
20521.8720640944 |
21911.0957543018 |
21266.639390033 |
27117.5247131321 |
23498.7172178435 |
23462.2240654897 |
24825.8358214169 |
44530.6723367552 |
24471.6059086649 |
103541.383901054 |
113882.318449956 |
112994.730708617 |
118301.974976598 |
118250.47764584 |
115950.596617806 |
82224.4126712619 |
84450.5924446329 |
80468.8272617602 |
86149.4592119101 |
78543.9283584497 |
89560.1320694605 |
69769.5581902008 |
69779.3550273147 |
70406.4742902706 |
POS_1671 |
7.669 |
209.1523 |
3a,4,5,6,7,7a-Hexahydro-3a,7,7-trimethyl-1H-indene-3-carboxylic acid |
[M+H]+ |
C13H20O2 |
ACQRUPZAAPLQQP-UHFFFAOYSA-N |
CC1(C)CCCC2(C)C1CC=C2C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Carboxylic acids |
|
0.733 |
28364.8190815758 |
27632.0893346839 |
21385.293776377 |
33858.5992778606 |
24000.4134039029 |
24295.2497376873 |
399530.193322381 |
400248.391735901 |
399645.615242273 |
401280.565690608 |
413835.53375765 |
416546.007782089 |
23691.1574743252 |
50503.5642496981 |
42593.0378432845 |
47547.3982007326 |
45294.9236759266 |
42247.4893973941 |
37139.0140535414 |
43817.7421737075 |
36261.7206429417 |
38670.1557984739 |
26236.4051776452 |
29826.2712513503 |
122490.640450667 |
129154.609839402 |
122447.073218834 |
POS_1679 |
6.327 |
209.1539 |
5-(6-Methyl-6-hydroxyoctyl)furan-2(5H)-one |
[M-H2O+H]+ |
C13H22O3 |
SYVFGLXUEAXFAP-UHFFFAOYSA-N |
CCC(C)(O)CCCCCC1OC(=O)C=C1 |
Organoheterocyclic compounds |
Dihydrofurans |
Furanones |
|
0.721 |
70511.2315870163 |
63675.0000381752 |
64630.9870560361 |
68662.0456118414 |
74341.2632654715 |
74879.1371990894 |
4476985.0530332 |
4296593.37954956 |
4381732.3234819 |
4452484.2191329 |
4577575.04196469 |
4595284.85047722 |
701513.916321598 |
724034.718621574 |
738017.9083616 |
725381.279577039 |
741733.542412049 |
772514.737123733 |
594228.075516942 |
597450.253504694 |
595882.660972978 |
614828.773203204 |
601763.424927886 |
624186.130116086 |
1470921.68680789 |
1455808.53675813 |
1470494.26072183 |
POS_1680 |
6.476 |
209.15413 |
9-Epiblumenol B |
[M-H2O+H]+ |
C13H22O3 |
CWOFGGNDZOPNFG-UHFFFAOYSA-N |
CC(O)CCC1(O)C(=CC(=O)CC1(C)C)C |
Lipids and lipid-like molecules |
Prenol lipids |
Sesquiterpenoids |
|
0.807 |
30107.8291428848 |
24099.3145470003 |
24965.6790496219 |
20585.0086688502 |
18134.8554969936 |
17009.3981830977 |
967227.06070949 |
962085.686809049 |
970224.649321859 |
1028223.59863491 |
1000908.98031829 |
1021276.75298992 |
54272.2891672578 |
81966.401641195 |
63661.3801697302 |
53748.6178470199 |
88062.8230663399 |
66785.9693993245 |
85404.7579880115 |
76478.9380093041 |
76000.8810448763 |
68209.2400129185 |
78611.8330039803 |
73335.7431796594 |
319109.14486442 |
323894.597834116 |
319103.964844481 |
POS_169 |
3.267 |
105.06862 |
3-Cyanopyridine |
[M+H]+ |
C6H4N2 |
GZPHSAQLYPIAIN-UHFFFAOYSA-N |
N#CC1=CN=CC=C1 |
Organoheterocyclic compounds |
Pyridines and derivatives |
3-pyridinecarbonitriles |
|
0.801 |
12918.1840752556 |
15797.5278760674 |
16183.0935116339 |
12995.1679502407 |
15300.5356164976 |
13808.1620594659 |
998138.143370544 |
958934.471897627 |
970013.149362811 |
979345.030240835 |
1000401.45907386 |
1029096.6172476 |
2593026.40527711 |
2588804.41383283 |
2589575.74311514 |
2595379.3500804 |
2602827.64609131 |
2614170.31967949 |
2223566.08880281 |
2269604.39000184 |
2289443.97345 |
2297953.74699947 |
2303383.91311488 |
2362784.38270648 |
1451157.11776062 |
1451162.3312917 |
1456155.49252172 |
POS_175 |
13.301 |
107.04731 |
Benzaldehyde |
[M+H]+ |
C7H6O |
HUMNYLRZRPPJDN-UHFFFAOYSA-N |
O=CC1=CC=CC=C1 |
Benzenoids |
Benzene and substituted derivatives |
Benzoyl derivatives |
C00261 |
0.803 |
52290.5471208156 |
3935.73604438902 |
14078.3107244551 |
6996.14923337717 |
12671.1129667738 |
13346.6712461827 |
34685.8076033005 |
4028.91576742323 |
8431.04714951263 |
4428.89194733901 |
7212.71635947618 |
2560.56370092652 |
18669.9695988722 |
30379.0521666479 |
27879.0575583953 |
32882.1527457709 |
26175.4789247473 |
23127.4872651677 |
33771.2036575317 |
43349.4141459658 |
41344.3008568459 |
41523.2031873189 |
42778.5708001144 |
41003.5087627066 |
6765.75875661835 |
7553.63995232546 |
7484.35767671906 |
POS_1768 |
6.651 |
214.17796 |
N-(9-Oxodecyl)acetamide |
[M+H]+ |
C12H23NO2 |
JRJBWKJICGFLDP-UHFFFAOYSA-N |
CC(O)=NCCCCCCCCC(C)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Carboxylic acid derivatives |
|
0.742 |
18890.4634802242 |
17747.3302568962 |
17140.817022051 |
17248.090466609 |
18628.1387099183 |
17945.8519487914 |
14693.471770075 |
14938.866206199 |
15828.7312568255 |
14837.4150889038 |
17162.453689934 |
16659.983484428 |
12851.9950489364 |
17570.8618255171 |
16057.9643722729 |
15868.3553420563 |
15169.9217226209 |
16713.4689257831 |
14519.4980338616 |
13614.8374345327 |
15135.0800409666 |
15242.0683298161 |
14298.5556211987 |
16122.5784836988 |
17145.2712812035 |
16411.5306143025 |
17146.2767254609 |
POS_1784 |
4.865 |
215.13783 |
Dethiobiotin |
[M+H]+ |
C10H18N2O3 |
AUTOLBMXDDTRRT-JGVFFNPUSA-N |
C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty acids and conjugates |
C01909 |
0.744 |
5278.30758093318 |
6380.89316800643 |
5941.45779303983 |
6719.23461375563 |
7145.06760272492 |
6608.57256277165 |
15479.7187319741 |
15343.3413434282 |
14997.9103935506 |
15574.8837183629 |
14941.6654947928 |
15902.4984317754 |
47023.6341693933 |
46973.3882342083 |
48272.4843350328 |
49671.4579589653 |
46306.9363228824 |
47480.240652809 |
16031.1826259793 |
18780.0015224859 |
16225.9080911483 |
16402.3433457355 |
18295.5876494817 |
18551.2056799214 |
18288.9971772104 |
18293.573747779 |
18206.7296278227 |
POS_1802 |
2.937 |
217.10013 |
4-Formyl-antipyrine |
[M+H]+ |
C12H12N2O2 |
QFYZFYDOEJZMDX-UHFFFAOYSA-N |
CN1N(C2=CC=CC=C2)C(=O)C(=C1C)C=O |
Organoheterocyclic compounds |
Azoles |
Pyrazoles |
|
0.764 |
30426.2498324946 |
31230.041869468 |
21415.5763088007 |
36881.3931177072 |
67567.639202265 |
24804.8646785746 |
78655.3396042436 |
100272.398326584 |
82263.3072712261 |
90998.4799520972 |
55806.1264401263 |
69657.8860118444 |
85242.9188992275 |
54701.9581274885 |
55779.5352922737 |
60115.3249645687 |
67823.8027937996 |
87000.3081141968 |
41319.3045292451 |
30249.2397205386 |
27120.71343098 |
34803.1594909138 |
28492.4244057089 |
32119.8258081858 |
58878.8604145917 |
48461.1835324907 |
58775.6776105921 |
POS_1856 |
9.636 |
219.1721 |
Germacrone |
[M+H]+ |
C15H22O |
CAULGCQHVOVVRN-SWZPTJTJSA-N |
C/C/1=C\\CC(=C(C)C)C(=O)C/C(=C/CC1)/C |
|
|
|
|
0.744 |
15091.8858604103 |
18267.5554252298 |
7506.23891929515 |
15000.0154625159 |
9633.27466004513 |
14051.0577994586 |
65223.7807806656 |
68480.2853481978 |
82865.6446201324 |
79564.930380424 |
70504.5099392482 |
70073.2444281801 |
27156.4217977908 |
27443.8905495609 |
27789.1340648493 |
28601.0617286973 |
31734.3142894074 |
26996.2555248566 |
22001.1876805013 |
22721.8791307857 |
19925.7807208852 |
20572.6774008738 |
20052.9647006592 |
20137.697407345 |
30167.0913249614 |
30167.1057344159 |
30282.2475253111 |
POS_1857 |
8.599 |
219.17223 |
5-hydroxyculmorin |
[M-2H2O+H]+ |
C15H26O3 |
XFKGEQRMYJCXFK-YTAGIEBCSA-N |
CC1(C)[C@H](O)CC[C@]2(C)[C@H]3[C@H](O)C[C@]2(C)C(O)[C@@H]13 |
Lipids and lipid-like molecules |
Prenol lipids |
Monoterpenoids |
|
0.772 |
17526.1358309339 |
23254.6888262839 |
24180.4505369016 |
24702.1838210363 |
25325.9919400835 |
23356.3767387016 |
41274.0287712871 |
39853.0851266667 |
39504.6144623514 |
37185.6900314376 |
39256.6929817223 |
37663.5999764255 |
26226.0193840625 |
26950.8417520805 |
28179.7144030506 |
25835.8680807034 |
55323.6077547139 |
25560.9090305455 |
19386.6473452626 |
22002.4109800363 |
22395.8025456649 |
21866.0219707663 |
26099.895803178 |
21282.7528365157 |
28436.7609763079 |
28468.3270385542 |
29077.6617001437 |
POS_1864 |
7.182 |
219.17372 |
3,8-Dimethyl-5-propan-2-yl-4a,5,6,8a-tetrahydro-1H-naphthalen-2-one |
[M+H]+ |
C15H22O |
LMILVXQXGKTFSZ-UHFFFAOYSA-N |
CC(C)C1CC=C(C)C2CC(=O)C(=CC12)C |
Lipids and lipid-like molecules |
Prenol lipids |
Sesquiterpenoids |
|
0.854 |
11600.6903545384 |
11507.3100654366 |
18517.0648123962 |
14230.7626861484 |
12147.4029299433 |
15029.6288278462 |
41018.5224180216 |
51733.3613267513 |
42580.9465897406 |
48971.2012231771 |
43439.785972857 |
47834.0350622992 |
87170.6066229337 |
86817.2206505029 |
87181.9178016333 |
90562.5380506906 |
88351.3254329119 |
92041.8460018564 |
10528.1564897732 |
9748.43966969245 |
9263.13430592659 |
18667.8998144937 |
8659.79498200609 |
7969.90211920081 |
34723.4882959696 |
33880.4187976615 |
34723.4032699232 |
POS_1867 |
12.909 |
219.17432 |
(+)-Nootkatone |
[M+H]+ |
C15H22O |
WTOYNNBCKUYIKC-JMSVASOKSA-N |
C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C |
|
|
|
|
0.832 |
44978.6802620509 |
37661.8806023971 |
43424.0269487891 |
49989.6743741095 |
52904.706653403 |
49752.0319901103 |
71956.3438103366 |
71264.9243907555 |
77535.2973668097 |
47046.9807558443 |
87058.0603201903 |
83572.1248811733 |
82238.5146975356 |
94578.3229693197 |
91678.7631090679 |
84823.8264928764 |
102769.530087429 |
93678.9127137021 |
68273.5174171863 |
81302.8239177335 |
79448.9925762515 |
74446.0185283205 |
77382.9893533945 |
78256.8030160118 |
43555.9460569346 |
40921.7807604952 |
42973.651886172 |
POS_1880 |
2.451 |
220.11732 |
Pantothenic acid |
[M+H]+ |
C9H17NO5 |
GHOKWGTUZJEAQD-ZETCQYMHSA-N |
CC(C)(CO)C(O)C(O)=NCCC(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
C00864 |
0.909 |
43811.4359958658 |
47490.7985644621 |
43488.9175299833 |
48049.0558706025 |
51185.6603037174 |
52524.4980833631 |
330732.910434824 |
335423.314263711 |
342449.08657748 |
339376.800170281 |
341066.246308443 |
390317.179294339 |
473001.681722008 |
470581.925036913 |
491009.365059334 |
519672.600855982 |
481291.363471748 |
503261.715352028 |
150644.387377896 |
155129.581327968 |
155251.375739613 |
154832.002564715 |
153748.154953212 |
167557.288639713 |
240294.999905536 |
235423.669402269 |
243104.952041743 |
POS_1916 |
9.47 |
221.1862 |
Jaeschkeanadiol |
[M-H2O+H]+ |
C15H26O2 |
SUAPQGLGNKUSLY-LJISPDSOSA-N |
CC(C)C1(O)CCC2(C)CC=C(C)CC(O)C12 |
Lipids and lipid-like molecules |
Prenol lipids |
Sesquiterpenoids |
|
0.814 |
4514.42185140292 |
4731.09178660358 |
1711.62847309195 |
4275.34212038823 |
1465.06244113144 |
6808.17927519826 |
3876.18376507932 |
5281.36308943443 |
2397.7828138799 |
1922.46620075329 |
3222.1951442857 |
8807.10551621077 |
45885.2805776024 |
43387.9181349157 |
43586.476145941 |
44114.3238662685 |
43080.6398641162 |
48598.8919947526 |
26413.9872704307 |
3722.27872320052 |
3959.71552696648 |
2677.31680630258 |
4351.20536567064 |
2979.52506355017 |
15415.5040256115 |
15194.0162584964 |
15192.5378779085 |
POS_1938 |
4.898 |
223.06088 |
Fraxidin |
[M+H]+ |
C11H10O5 |
QNFBKOHHLAWWTC-UHFFFAOYSA-N |
COC1=C(OC)C(=C2OC(=O)C=CC2=C1)O |
Phenylpropanoids and polyketides |
Coumarins and derivatives |
Hydroxycoumarins |
C17479 |
0.912 |
12073.9576337154 |
8723.76603069212 |
16796.040626022 |
14988.3076030315 |
16812.2768687063 |
13279.0713511543 |
133155.782447892 |
124872.916977118 |
133537.162098969 |
138211.843835278 |
139595.741986687 |
138287.476051984 |
31785.0594693479 |
19638.4211162354 |
31544.8480773905 |
30535.2444739049 |
28258.6496620551 |
25664.7120399423 |
42378.4404268778 |
20655.5575316765 |
32736.774844556 |
37064.5229034774 |
39296.1281668936 |
31512.2405832696 |
59282.6561570644 |
57585.0796932603 |
59288.3556812221 |
POS_1962 |
10.847 |
223.20544 |
cis-Nerolidol |
[M+H]+ |
C15H26O |
FQTLCLSUCSAZDY-KAMYIIQDSA-N |
CC(C)=CCCC(C)=CCCC(C)(O)C=C |
Lipids and lipid-like molecules |
Prenol lipids |
Sesquiterpenoids |
|
0.747 |
37887.5699979882 |
37491.5918232516 |
41400.2803090253 |
37437.9812881672 |
38244.7523386663 |
37645.6390615377 |
31433.154416325 |
29940.5412218018 |
30949.1125674077 |
30926.2500559389 |
30840.707555936 |
30113.1607616997 |
32371.8174543552 |
27268.4873307119 |
32689.3381283822 |
32354.1616034215 |
36560.239599015 |
33119.3992871484 |
38723.2016183789 |
39233.1237497683 |
38717.607722377 |
35849.1843174169 |
40777.7478611609 |
37360.9649931968 |
34795.0000080175 |
35122.9043446185 |
34474.1880804784 |
POS_1979 |
5.285 |
225.14465 |
5-(6-Methyl-7-oxooctyl)furan-2(5H)-one |
[M+H]+ |
C13H20O3 |
MSOHKYKACHEERC-UHFFFAOYSA-N |
CC(CCCCCC1OC(=O)C=C1)C(C)=O |
Organoheterocyclic compounds |
Dihydrofurans |
Furanones |
|
0.732 |
2098.58081271757 |
1893.82674257801 |
4219.5909097581 |
2566.54944668165 |
2922.04134246651 |
7937.45798260845 |
131403.169142645 |
127841.718329811 |
138450.891231224 |
145202.265866563 |
165702.668578193 |
177221.070564839 |
9398.34776683427 |
5317.94427486983 |
4083.56302348601 |
6377.15241402813 |
7601.35269868304 |
5610.12830075825 |
7198.34456534633 |
8175.6166066642 |
7163.90105860746 |
6053.14021816163 |
6168.75285239178 |
6066.62691487446 |
26724.1392581897 |
27014.0200785731 |
21596.0108664252 |
POS_1982 |
6.586 |
225.14697 |
Methyl jasmonate |
[M+H]+ |
C13H20O3 |
GEWDNTWNSAZUDX-WQMVXFAESA-N |
CCC=CCC1C(CCC1=O)CC(=O)OC |
Lipids and lipid-like molecules |
Fatty Acyls |
Lineolic acids and derivatives |
|
0.827 |
5055.48941781123 |
3881.00529125481 |
4745.33002745902 |
5205.85066898333 |
5203.56534029453 |
8042.54182200551 |
159244.957623742 |
176906.933599605 |
154182.320584885 |
160063.846187358 |
157664.886586869 |
178123.469812295 |
7187.2884121743 |
4905.52268059722 |
9103.95468440911 |
3761.2413038232 |
4226.78313447658 |
7491.54980081631 |
4891.20314289047 |
9242.35136911187 |
4814.63247204998 |
9977.0987045164 |
9362.81915483984 |
8243.22041284686 |
59997.0664623743 |
56670.7738688714 |
57288.310099452 |
POS_2039 |
7.653 |
228.1273 |
Ametryn |
[M+H]+ |
C9H17N5S |
RQVYBGPQFYCBGX-UHFFFAOYSA-N |
CCNC1=NC(=NC(=N1)NC(C)C)SC |
Organoheterocyclic compounds |
Triazines |
1,3,5-triazines |
|
0.707 |
947.562552208825 |
303.273252564808 |
1127.75484792029 |
296.106980982671 |
864.442377422439 |
413.151636908007 |
31089.6582809402 |
31564.2212073477 |
30712.626042683 |
30263.9570633917 |
30596.1132390229 |
31317.6349127732 |
2664.94076220701 |
3020.60144848608 |
2685.45101972296 |
2655.81242965551 |
2477.11628261374 |
2959.54327568363 |
10246.0978115785 |
10044.8041376194 |
9156.30762152912 |
10752.0093237319 |
8808.1126340374 |
10014.4859629668 |
10952.3886999479 |
11178.6551099482 |
11178.9264262566 |
POS_2062 |
3.406 |
229.15482 |
1-(2-Ammonio-4-methylpentanoyl)pyrrolidine-2-carboxylate |
[M+H]+ |
C11H20N2O3 |
VTJUNIYRYIAIHF-UHFFFAOYSA-N |
CC(C)CC(N)C(=O)N1CCCC1C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.711 |
7825.05741597439 |
8063.97574735769 |
8609.5679375126 |
8771.66075689463 |
7678.97063799397 |
11060.949617787 |
103421.425323805 |
146057.798677455 |
154256.205277073 |
156622.185032549 |
157927.691793373 |
160242.794720739 |
936808.594877618 |
995670.008296244 |
1117756.43749826 |
1199241.49291368 |
1256906.1622618 |
1434370.98038846 |
157410.952460826 |
71694.217624633 |
178685.768987884 |
191199.761788828 |
153654.453215568 |
108919.250904969 |
209330.452655545 |
156969.566295922 |
157468.534823888 |
POS_2066 |
13.769 |
229.19308 |
Heptadec-9-en-4,6-diyn-8-ol |
[M+H-H2O]+ |
C17H26O |
KIWXXCLBXNHHQU-VQLHDFICNA-N |
OC(C#CC#CCCC)C=CCCCCCCC |
|
|
|
|
0.795 |
17814.4368147183 |
11751.2074682367 |
16695.8696186752 |
13044.3722932604 |
5265.29562371505 |
5138.66969070514 |
165932.767461044 |
170632.860574197 |
182764.860152241 |
208630.314113833 |
181867.945673169 |
169225.731294529 |
20799.6164476426 |
30783.4890177665 |
25316.7425629447 |
24610.0964558246 |
46545.7818650606 |
28127.3021462078 |
15607.1173524532 |
15820.6162683321 |
17734.8930479736 |
22085.5364772032 |
11892.8498684563 |
17207.735701669 |
84115.9375637014 |
79574.2195671226 |
84126.7341342571 |
POS_207 |
0.958 |
110.05313 |
3-Pyridinemethanol |
[M+H]+ |
C6H7NO |
MVQVNTPHUGQQHK-UHFFFAOYSA-N |
OCC1=CC=CN=C1 |
Organoheterocyclic compounds |
Pyridines and derivatives |
|
|
0.937 |
4730.83942068322 |
6697.94744868171 |
5000.91126774151 |
6121.45697702578 |
6927.47446574092 |
6381.87606954137 |
71147.5059955764 |
70701.9508055884 |
70986.1901900403 |
75490.4533523504 |
69423.3246404124 |
67207.5143489167 |
164601.046272622 |
176129.220922488 |
196959.270119213 |
184957.58060206 |
156708.383995326 |
201866.087925262 |
93401.862484376 |
89390.4775111843 |
89981.4575550817 |
89045.9971259 |
90933.6242817702 |
94765.6732500672 |
76185.7077281907 |
68386.834162472 |
76144.1119371895 |
POS_2074 |
9.059 |
230.24669 |
N,N-Dimethyldodecylamine N-oxide |
[M+H]+ |
C14H31NO |
SYELZBGXAIXKHU-UHFFFAOYSA-N |
CCCCCCCCCCCC[N+](C)(C)[O-] |
Organic nitrogen compounds |
Organonitrogen compounds |
Aminoxides |
|
0.863 |
267567.006925872 |
268879.841573429 |
276125.796175819 |
276818.881362693 |
283022.413340527 |
283798.77954813 |
219836.008088602 |
219997.097673357 |
218004.810043983 |
223447.486327802 |
225428.22982081 |
234093.078030194 |
295590.802495561 |
295160.33225244 |
295796.001565684 |
298195.854918169 |
312627.276591237 |
305787.38598524 |
286459.745192491 |
287643.725564649 |
296924.56124361 |
301131.677280522 |
302970.72983428 |
305017.778113811 |
271037.542247289 |
268423.110883858 |
271038.646040009 |
POS_2115 |
1.282 |
233.14848 |
Threonylleucine |
[M+H]+ |
C10H20N2O4 |
BQBCIBCLXBKYHW-UHFFFAOYSA-N |
CC(C)CC(NC(=O)C(N)C(C)O)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.722 |
1114.90186506295 |
827.865025538695 |
663.338161611389 |
1576.73858952223 |
860.751901192156 |
1987.99728355176 |
8752.63066721342 |
2200.29852394967 |
9022.28587692995 |
4858.15900562967 |
4164.58776531137 |
4418.64358025006 |
120684.730041078 |
136630.530929823 |
199424.019509234 |
183242.7976938 |
120994.350305358 |
167978.20913279 |
2385.33351919587 |
2403.65877091802 |
3199.73030170448 |
1741.10298420504 |
1240.31484714143 |
1467.54507469441 |
25026.3967288264 |
16054.6848663731 |
24930.030496519 |
POS_2118 |
8.414 |
233.15182 |
Costunolide |
[M+H]+ |
C15H20O2 |
HRYLQFBHBWLLLL-AHNJNIBGSA-N |
C\\C1=C/CC\\C(=C\\[C@H]2OC(=O)C(=C)[C@@H]2CC1)C |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene lactones |
|
0.834 |
13937.0696492424 |
11905.982236517 |
13923.9483186254 |
13786.0628479129 |
13215.6459568167 |
12587.8412137659 |
108532.699968101 |
112040.722438271 |
110226.076824468 |
114381.161004083 |
112225.94788184 |
116470.397506637 |
15350.4628725654 |
19395.0612174839 |
16417.6770099405 |
16291.5769957384 |
16727.8953297031 |
21187.934121185 |
12047.7279688085 |
13967.8944228217 |
3076.17339962295 |
15749.3561085818 |
16040.4477700542 |
14772.74246204 |
31283.9999898826 |
30967.5806366125 |
31741.5665115848 |
POS_2119 |
6.692 |
233.15215 |
Hydroxyvalerenic Acid |
[M-H2O+H]+ |
C15H22O3 |
XJNQXTISSHEQKD-UNXUOHHUSA-N |
CC1CCC(C=C(C)C(O)=O)C2=C(C)CC(O)C12 |
Lipids and lipid-like molecules |
Prenol lipids |
Sesquiterpenoids |
|
0.81 |
2378.63867604172 |
6280.28793627981 |
5370.06625975072 |
5461.97794014385 |
7686.16354248124 |
7964.17149806593 |
99816.2378270871 |
101296.883929312 |
99919.1888893153 |
103806.005010514 |
105774.207426755 |
104866.249241547 |
29031.0694267593 |
27752.9520997529 |
26835.4961045013 |
24474.2728754516 |
19063.9465642416 |
23562.4319670942 |
10614.8920838377 |
11369.2859555398 |
9902.45932377316 |
8563.77180656652 |
10733.3113456185 |
9695.97943811995 |
35296.0355676279 |
35092.4183628384 |
35903.5575036628 |
POS_2121 |
7.74 |
233.15277 |
(4aR,5S,8aS,9aR)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one |
[M-H2O+H]+ |
C15H22O3 |
QKYLNUXCPSRUNA-YZENIEGJSA-N |
CC1CCCC2CC3(O)OC(=O)C(=C3CC12C)C |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene lactones |
|
0.708 |
2288.1447569357 |
4091.18505544226 |
3983.72807583529 |
1915.81058329323 |
3824.12067097302 |
2234.94080910841 |
38432.0495423966 |
36997.7184442614 |
37891.7837473205 |
38490.2264935489 |
38434.2636121438 |
40165.4447072472 |
54161.3599675124 |
58395.5556682344 |
59702.9614797024 |
57101.1709496001 |
58848.8467044966 |
64704.9826935158 |
3800.97558178785 |
3033.93948049348 |
6534.07075266997 |
6920.54332951405 |
6462.02951072474 |
8453.66286832997 |
30288.1289217185 |
30327.1266776366 |
28813.9493903353 |
POS_2122 |
7.399 |
233.15427 |
Isoalantolactone |
[M+H]+ |
C15H20O2 |
CVUANYCQTOGILD-QVHKTLOISA-N |
C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene lactones |
|
0.824 |
3862.33702798351 |
5023.77187804017 |
1670.95750944419 |
2387.09835932957 |
3606.21072482281 |
6229.76025901025 |
81866.4646402442 |
63539.0573130997 |
67307.9410105698 |
86063.5910053621 |
61536.0665119686 |
33307.9993500334 |
45994.6193602007 |
49141.0540790028 |
52328.4464703573 |
53187.6669534411 |
53469.3329284556 |
55635.2756043453 |
21688.3821869272 |
20395.8096019733 |
21423.2546093477 |
20796.1531495188 |
24388.1069140798 |
20583.6817068687 |
42061.12418492 |
36296.8412529925 |
38478.9999142081 |
POS_2143 |
7.762 |
234.18405 |
Meptazinol |
[M+H]+ |
C15H23NO |
JLICHNCFTLFZJN-UHFFFAOYSA-N |
CCC1(CCCCN(C)C1)C2=CC(=CC=C2)O |
Organoheterocyclic compounds |
Azepanes |
|
|
0.785 |
77182.7435716511 |
74597.5598336184 |
98570.3060243461 |
89532.076751125 |
86469.5820859854 |
76794.3151055002 |
65136.9244133442 |
65727.5645776259 |
66453.4736143712 |
60704.5039635756 |
70127.5109411413 |
57810.0431575369 |
69959.8233448005 |
68708.9077556179 |
68546.7914418926 |
68477.2770384555 |
93736.3494333792 |
63649.9879819669 |
73035.6612676341 |
78635.9979676197 |
73218.8010614918 |
72229.2997691509 |
97947.8124949676 |
71131.9355980048 |
76159.5129228474 |
76159.5335763501 |
76427.6850439113 |
POS_2151 |
7.421 |
235.13126 |
Pterosin G |
[M+H]+ |
C14H18O3 |
LGXRGPOUGZXSEB-NSHDSACASA-N |
CC1=CC2=C(C(=C1CCO)C)C(=O)[C@H](CO)C2 |
Benzenoids |
Indanes |
Indanones |
|
0.744 |
49051.5342926843 |
49980.6326442953 |
48781.9715163845 |
49922.6411169695 |
51631.76928514 |
52081.3261435776 |
469219.265536037 |
495240.995192825 |
476071.664822795 |
489957.370103727 |
480095.46975862 |
489581.862636725 |
18297.6098945076 |
20630.8943812151 |
19694.3773379267 |
17252.7777683898 |
22295.7142430163 |
17916.1828348435 |
15573.3245549455 |
14292.4076540154 |
15689.0410344395 |
13614.9171722553 |
15736.2102490829 |
16142.2650049801 |
292414.739988733 |
293925.94486883 |
293923.728674032 |
POS_2155 |
3.578 |
235.14258 |
Coumaroyl putrescin |
[M+H]+ |
C13H18N2O2 |
CJHDBEPXEKGBDW-UHFFFAOYSA-N |
NCCCCNC(=O)C=CC1=CC=C(O)C=C1 |
Phenylpropanoids and polyketides |
Cinnamic acids and derivatives |
Hydroxycinnamic acids and derivatives |
|
0.79 |
48525.8394758503 |
43699.7910697371 |
36299.7070368667 |
46210.9924831556 |
57392.0946723011 |
44180.3146682095 |
12242.2782090506 |
12161.6052461999 |
12381.6537157429 |
12474.177432045 |
12004.5978084021 |
43372.8644323411 |
55379.7438139362 |
53137.8804788523 |
55387.6751612471 |
57160.5939250028 |
55337.4490096503 |
61812.856065576 |
1006565.21799458 |
1009333.96525553 |
1102221.45546085 |
1070009.55204099 |
1035507.36588613 |
1114383.40505177 |
271017.321908928 |
271160.978569548 |
264963.904965443 |
POS_2157 |
7.406 |
235.16589 |
2,6-Dimethyl-9-(propan-2-ylidene)-11-oxatricyclo[6.2.1.0^{1,5}]undec-6-en-8-ol |
[M+H]+ |
C15H22O2 |
ISFMXVMWEWLJGJ-UHFFFAOYSA-N |
CC1CCC2C(=CC3(O)OC12CC3=C(C)C)C |
Lipids and lipid-like molecules |
Prenol lipids |
Sesquiterpenoids |
C16942 |
0.796 |
13740.8876615529 |
14572.4018897313 |
24718.9587454739 |
18765.2464849939 |
18542.2215641742 |
14591.5154802219 |
132941.910803397 |
134364.003481958 |
126055.500718149 |
139382.99149635 |
140818.704253547 |
133998.669080042 |
85598.7110919208 |
44050.3538467522 |
90116.008842468 |
46617.3607235249 |
54505.4160516052 |
93200.0181278873 |
32817.8348683596 |
99271.1410296078 |
33800.3272714382 |
31748.0910027584 |
65392.4234248347 |
31043.4119369842 |
63058.2776153295 |
59990.1234105376 |
61278.9999592109 |
POS_2158 |
8.77 |
235.16626 |
Walleminone |
[M-H2O+H]+ |
C15H24O3 |
NGQXJSTYWWTPOG-VGYDOTAVSA-N |
C[C@H]1[C@H](O)[C@H](O)CC(=C)[C@@H]2CC(C)(C)[C@@H]2CC1=O |
Lipids and lipid-like molecules |
Prenol lipids |
Sesquiterpenoids |
|
0.718 |
30768.226382321 |
12363.3854131148 |
26145.9652960412 |
32567.9645510544 |
42781.8608581452 |
37957.1161919931 |
126846.50996816 |
270313.177983967 |
269153.177839919 |
259711.808846183 |
253242.206591879 |
259229.970408377 |
17141.1041415571 |
21291.8473303473 |
26143.2854573629 |
27486.7477672598 |
29071.8142749485 |
24885.8808273719 |
20588.1355597082 |
19132.0757141874 |
20679.3129795897 |
21829.3860384903 |
48232.0981830766 |
20316.7566467692 |
62154.5038167228 |
51002.1166561324 |
51043.6902466332 |
POS_2171 |
9.763 |
235.17033 |
Artemisinic acid |
[M+H]+ |
C15H22O2 |
PLQMEXSCSAIXGB-SAXRGWBVSA-N |
C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C(=O)O |
|
|
|
|
0.713 |
41953.4540583849 |
38945.5768896961 |
38471.8819067965 |
41007.5595651547 |
42340.4238037894 |
42446.8143076897 |
133235.675300324 |
136523.663829171 |
147769.420864538 |
143646.820754328 |
138546.433663406 |
149622.996619524 |
49344.1917494523 |
53018.1418167578 |
54414.7308990385 |
51350.8237807075 |
58020.1732390593 |
48137.2707655498 |
53958.5181022262 |
29848.0580426483 |
49066.954655144 |
51697.024572079 |
51399.5348727952 |
53096.5132885516 |
80524.0233759708 |
84835.1319399244 |
80518.194569008 |
POS_2193 |
2.392 |
237.12341 |
Carbetamide |
[M+H]+ |
C12H16N2O3 |
AMRQXHFXNZFDCH-SECBINFHSA-N |
CCN=C([C@@H](C)OC(=NC1=CC=CC=C1)O)O |
|
|
|
|
0.887 |
1847.51783643254 |
1985.05588579123 |
2877.12705383358 |
2107.66751521229 |
2484.01922810832 |
2404.01712241954 |
18196.7955074192 |
14537.8791967306 |
18467.4339216943 |
16099.0988416186 |
17168.0530018615 |
18704.3846586094 |
58229.5083457852 |
55690.8039004299 |
63993.7412444013 |
68604.9487214362 |
55287.7423313236 |
67829.3363477264 |
4185.55375694554 |
3793.12505083646 |
3314.07299260315 |
3747.9215136238 |
947.887084729128 |
3511.07374994092 |
15571.2152316994 |
15716.1981778666 |
15210.4945078173 |
POS_2196 |
7.797 |
237.15726 |
Dropropizine |
[M+H]+ |
C13H20N2O2 |
PTVWPYVOOKLBCG-UHFFFAOYSA-N |
OCC(O)CN1CCN(CC1)C2=CC=CC=C2 |
Organoheterocyclic compounds |
Diazinanes |
Piperazines |
|
0.712 |
108975.544588879 |
105766.249054942 |
132551.218335258 |
109694.728001813 |
104192.375258108 |
95578.2526058016 |
75343.4442894653 |
73458.1118952675 |
77918.8649947856 |
72713.8702589576 |
68526.0125282679 |
68971.3480165199 |
72902.8397024562 |
71152.8351935972 |
69581.5751474982 |
70733.5014957406 |
87506.2100999787 |
71667.6003027985 |
103136.487817997 |
104369.246952736 |
101459.490233175 |
103068.771872913 |
121846.40366312 |
100063.198030862 |
96851.9964388021 |
98619.3655029331 |
97465.0000213302 |
POS_2199 |
8.441 |
237.18352 |
Curcumol |
[M+H]+ |
C15H24O2 |
QRMPRVXWPCLVNI-UHFFFAOYSA-N |
CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C |
|
|
|
|
0.804 |
31299.5224171832 |
25523.9752646424 |
28160.2538452127 |
24535.5759472779 |
26318.281250267 |
26155.2027974838 |
281762.580040131 |
282602.607070245 |
294553.31463488 |
299284.850059783 |
307836.911934758 |
321193.961344298 |
58566.6557756162 |
57718.8543966855 |
48871.0542465454 |
50347.152919372 |
84593.7540520307 |
56730.1132027202 |
42918.5054313188 |
44835.6744911273 |
46234.0427054425 |
47179.7946366533 |
49046.9206287036 |
44585.3456735635 |
117670.915826124 |
117677.437766266 |
109086.480706004 |
POS_2208 |
7.926 |
237.23067 |
5-Cyclohexadecen-1-one |
[M+H]+ |
C16H28O |
ABRIMXGLNHCLIP-UHFFFAOYSA-N |
O=C1CCCCCCCCCCC=CCCC1 |
Organic oxygen compounds |
Organooxygen compounds |
Carbonyl compounds |
|
0.735 |
59481.2962018008 |
53364.4643229197 |
75246.5487047558 |
55921.045869504 |
55890.4945595412 |
60726.7763901051 |
39735.5069016574 |
39045.507038545 |
38887.9716206208 |
38742.8699101215 |
37129.6454352555 |
38739.5782761341 |
56908.4457493332 |
53427.1072851206 |
55310.7994710756 |
58745.5638690667 |
71050.7701535511 |
55500.768364248 |
58321.809801923 |
54722.3652189029 |
55747.4433690308 |
53566.6818080682 |
77439.8942360978 |
56418.4274281841 |
52939.8167572841 |
50570.2697430253 |
52928.3005622364 |
POS_2215 |
8.093 |
238.14178 |
Butyl 2-amino-3-(4-hydroxyphenyl)propanoate |
[M+H]+ |
C13H19NO3 |
DCAUNIBIBOKWOZ-UHFFFAOYSA-N |
CCCCOC(=O)C(N)CC1=CC=C(O)C=C1 |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.711 |
17818.5702872901 |
19578.3686964551 |
23839.8882165614 |
17874.8272437417 |
17858.0268286129 |
19185.0763039406 |
15444.40381161 |
15798.7031169427 |
16527.1585515786 |
15789.5138188846 |
15819.9029899765 |
15203.9009768265 |
17603.398744873 |
18129.6662534369 |
16836.1282879211 |
17739.6633028863 |
21991.763711978 |
16503.397544923 |
17954.6136538096 |
16414.0040502457 |
17473.2579678227 |
18175.5883683297 |
23783.3723894043 |
18125.1740811718 |
17509.6030642039 |
17483.501157639 |
17465.905695547 |
POS_222 |
1.055 |
112.08552 |
Histamine |
[M+H]+ |
C5H9N3 |
NTYJJOPFIAHURM-UHFFFAOYSA-N |
NCCC1=CN=C[NH]1 |
Organic nitrogen compounds |
Organonitrogen compounds |
Amines |
C00388 |
0.715 |
36941.9388808518 |
18631.3187230778 |
1996.9908800114 |
52433.008671021 |
56706.2561437998 |
48609.1730129837 |
83291.8413086445 |
81576.6612573324 |
93921.3458069859 |
81049.3472129562 |
88253.7863747615 |
90064.9673067048 |
234739.596498185 |
243448.32082789 |
258155.540621144 |
240831.90615712 |
245889.492923246 |
268686.728957639 |
63835.4285789746 |
61156.6647064015 |
59839.2339186884 |
73259.5867387249 |
32829.9315779153 |
72331.635924915 |
108683.049801959 |
107552.896843454 |
108684.889079697 |
POS_224 |
0.796 |
113.03403 |
Uracil |
[M+H]+ |
C4H4N2O2 |
ISAKRJDGNUQOIC-UHFFFAOYSA-N |
OC1=NC(=NC=C1)O |
Organoheterocyclic compounds |
Diazines |
Pyrimidines and pyrimidine derivatives |
C00106 |
0.812 |
6840.29748647983 |
6331.21948316573 |
5842.54388761584 |
6793.81923920123 |
6634.37421181527 |
8080.25443756839 |
16162.9794539768 |
15783.5190535857 |
15917.2775138125 |
15208.527795358 |
16072.9216015814 |
17282.6787060941 |
33763.7913256796 |
30575.8812788166 |
31435.2934002597 |
34754.7821146405 |
21673.4257317188 |
36830.6825319914 |
17718.661195818 |
19218.3007686467 |
19722.6774641778 |
19466.0038284488 |
18434.8294171496 |
22442.7412966958 |
17541.7408000022 |
17767.9073332293 |
17768.0958909683 |
POS_2263 |
5.018 |
241.06752 |
Triacetin |
[M+Na]+ |
C9H14O6 |
URAYPUMNDPQOKB-UHFFFAOYSA-N |
CC(=O)OCC(COC(C)=O)OC(C)=O |
Lipids and lipid-like molecules |
Glycerolipids |
Triradylcglycerols |
|
0.721 |
16977.1965043452 |
16848.6399888608 |
18296.0895286238 |
17659.9195998098 |
20718.6413793309 |
19372.7311415867 |
7840.22676257651 |
7951.4309717876 |
7002.67612530031 |
6988.65616277361 |
8380.94796675743 |
7877.82454821577 |
10692.7643337273 |
11779.6853370542 |
10768.1366856527 |
11536.8404360298 |
12454.5247275437 |
12677.1370254509 |
21110.4583533519 |
21516.9511074845 |
22414.9237223136 |
22168.036473192 |
22557.9332321288 |
22412.3815293103 |
1058.58408867573 |
1012.08716163633 |
1011.44744419777 |
POS_2275 |
9.757 |
241.19055 |
19-Norandrosterone |
[M-2H2O+H]+ |
C18H28O2 |
UOUIARGWRPHDBX-CQZDKXCPSA-N |
C[C@]12CC[C@@H]3[C@H]4CC[C@@H](O)C[C@@H]4CC[C@H]3[C@@H]1CCC2=O |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Estrane steroids |
|
0.721 |
16375.0253642832 |
17654.6159416956 |
17476.3863621054 |
19073.3483926891 |
18362.3802049007 |
20384.3290861709 |
177662.965290091 |
172850.806857314 |
178426.383258986 |
196333.703682445 |
172122.739725081 |
194215.790271695 |
33518.0910706374 |
33713.3320240383 |
28101.1606222842 |
30962.5398580671 |
32389.4503857257 |
29561.7714755531 |
18047.8078948078 |
20732.4010523411 |
20279.7597744711 |
22512.9657230439 |
24025.2851622445 |
22403.7374057175 |
67214.6532204251 |
69666.9927492808 |
69655.8361013979 |
POS_228 |
2.554 |
113.05842 |
1,3-Cyclohexanedione |
[M+H]+ |
C6H8O2 |
HJSLFCCWAKVHIW-UHFFFAOYSA-N |
O=C1CCCC(=O)C1 |
Organic oxygen compounds |
Organooxygen compounds |
Carbonyl compounds |
|
0.728 |
904.242472523809 |
255.871192313344 |
808.011435651857 |
1469.49037411925 |
1553.78298218952 |
482.301831693843 |
839.759485658492 |
1494.95439939984 |
2706.9266845239 |
1055.58989526715 |
2120.38241123165 |
2329.72954361571 |
66696.7957387986 |
78349.3731498326 |
71035.18582115 |
73666.5935756698 |
73238.7966157943 |
73172.9983686362 |
8788.34224709151 |
7213.39851376562 |
6931.72003559619 |
6951.001515914 |
7769.64985370478 |
7564.77227657902 |
21652.6595442046 |
22112.8513203199 |
22112.5321257751 |
POS_2288 |
2.449 |
242.09874 |
D-Pantothenic acid |
[M+Na]+ |
C9H17NO5 |
GHOKWGTUZJEAQD-UHFFFAOYSA-N |
CC(C)(CO)C(O)C(=O)NCCC(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.738 |
56655.6636309045 |
54861.0021472037 |
67370.4016720565 |
60956.3312534913 |
63666.6097989569 |
65744.8762556213 |
352702.848543218 |
328682.063313386 |
358901.450048967 |
336265.333762189 |
352236.298620178 |
368808.071715223 |
473722.34704321 |
444895.654748364 |
374263.365790751 |
490487.518955412 |
465548.072473106 |
370083.435040848 |
143056.309527536 |
147363.258165775 |
156112.885196901 |
159776.071143264 |
171169.099585982 |
169726.649005698 |
227586.455184041 |
223827.278247829 |
227472.89881941 |
POS_229 |
5.017 |
113.05861 |
1,4-Cyclohexanedione |
[M+H]+ |
C6H8O2 |
DCZFGQYXRKMVFG-UHFFFAOYSA-N |
O=C1CCC(=O)CC1 |
Organic oxygen compounds |
Organooxygen compounds |
Carbonyl compounds |
|
0.736 |
1259.21806636517 |
1684.67977295963 |
1232.55159235407 |
1504.92535282485 |
2228.01799612163 |
1195.59437233593 |
85623.8416073071 |
87227.7033885822 |
83413.2914328858 |
85999.7361208116 |
89314.2443167001 |
88122.665868379 |
6046.96035268028 |
5366.89458020466 |
3802.06843945371 |
3280.77756292032 |
5539.06095668792 |
3538.69938916833 |
5123.73214928068 |
3933.85064377455 |
3085.75775274358 |
5696.282961282 |
3482.07770005904 |
3484.52949655943 |
30463.8429840304 |
31494.3164509172 |
30460.4495803079 |
POS_2323 |
1.002 |
244.09135 |
Cytidine |
[M+H]+ |
C9H13N3O5 |
UHDGCWIWMRVCDJ-XVFCMESISA-N |
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O |
Nucleosides, nucleotides, and analogues |
Pyrimidine nucleosides |
|
|
0.849 |
6103.57024643236 |
6396.99500101109 |
5442.77581126563 |
7050.26351829464 |
6640.73591162763 |
7668.69805884485 |
37515.8279483981 |
33876.1396201079 |
27666.6724820348 |
41291.3853173913 |
36831.1077226693 |
38209.9903992363 |
14657.8482071255 |
14322.243361026 |
20817.9062994709 |
17797.7645858956 |
23308.4392861813 |
22062.3564101694 |
10259.6164425267 |
10697.5156082566 |
10236.9153807881 |
11563.2617581325 |
11023.9915475102 |
12134.813140386 |
13382.4078314291 |
11385.7065978812 |
12949.1742946294 |
POS_2346 |
4.077 |
245.1861 |
H-DL-Leu-DL-Leu-OH |
[M+H]+ |
C12H24N2O3 |
LCPYQJIKPJDLLB-UHFFFAOYSA-N |
CC(C)CC(N)C(=O)NC(CC(C)C)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.738 |
12482.5191938229 |
18851.7931216251 |
19085.6555710703 |
19593.7338568415 |
15475.0478478195 |
15136.426064965 |
151106.118612295 |
143977.464426179 |
144680.645868518 |
147681.774241709 |
153237.910224432 |
160903.406975616 |
701454.313122716 |
696189.88621467 |
718490.023356344 |
564903.067999358 |
716071.818872952 |
579523.214554736 |
42588.7531953357 |
43350.4188664293 |
44799.2467140311 |
44217.3994732433 |
44401.8452214384 |
46847.5522516166 |
209001.256256228 |
206873.936969841 |
208152.999973848 |
POS_235 |
6.439 |
115.05219 |
Dihydrouracil |
[M+H]+ |
C4H6N2O2 |
OIVLITBTBDPEFK-UHFFFAOYSA-N |
OC1=NC(=NCC1)O |
Organoheterocyclic compounds |
Diazines |
Pyrimidines and pyrimidine derivatives |
C00429 |
0.749 |
2794.81070302199 |
2427.56978611789 |
858.236901804126 |
1274.91593996166 |
1649.52663429029 |
1119.94167043664 |
36008.700580891 |
34576.4371312391 |
34738.625962442 |
36188.3625054706 |
40081.5828390271 |
36735.1052534504 |
5833.89820671422 |
4552.11796972417 |
1785.46686250043 |
603.441375495038 |
1416.1524627631 |
1310.50303647047 |
1996.03859308531 |
2561.50141642882 |
2094.28172251005 |
1932.6063348771 |
1689.57414365351 |
2073.88633191015 |
12042.3226280833 |
12328.1632459852 |
12328.4664465395 |
POS_2373 |
4.297 |
247.10837 |
N-Acetyl-D-tryptophan |
[M+H]+ |
C13H14N2O3 |
DZTHIGRZJZPRDV-GFCCVEGCSA-N |
CC(O)=NC(CC1=C[NH]C2=C1C=CC=C2)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.987 |
361.386988229298 |
270.233766327418 |
434.031050429316 |
555.08421859238 |
296.1916931381 |
436.059179167166 |
2730.3763577866 |
2644.7635688913 |
2249.63032371996 |
3005.57881283557 |
4950.23141646344 |
2565.39424854019 |
608342.270108254 |
593362.348151273 |
594367.25952461 |
594333.982086371 |
605000.95310459 |
616235.118774889 |
1603.51448853692 |
1770.7409497255 |
1217.7624178376 |
1398.55195416188 |
654.312460068234 |
1658.89689230031 |
137013.274868692 |
138583.754655155 |
137015.585865715 |
POS_2375 |
5.863 |
247.13019 |
Santonin |
[M+H]+ |
C15H18O3 |
XJHDMGJURBVLLE-BOCCBSBMSA-N |
CC1C2CCC3(C)C=CC(=O)C(=C3C2OC1=O)C |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene lactones |
C02206 |
0.835 |
3758.81154493305 |
1806.19094791724 |
3754.51133208475 |
2380.92416079767 |
3793.37169088695 |
5616.07289155435 |
264191.096585782 |
251392.860896361 |
248626.342299722 |
251281.256261414 |
255708.690626776 |
261021.174804904 |
11184.3930472248 |
10966.6168305785 |
11539.820757298 |
11002.0063414277 |
11434.2962666514 |
11358.8260842049 |
15122.6711675608 |
15793.1078193045 |
15466.538132846 |
14726.1736082056 |
14211.3141798308 |
16647.1876987439 |
132250.966565928 |
132252.371420086 |
133663.874734956 |
POS_2381 |
7.648 |
247.13083 |
(Cyclohex-1-en-1-yl)(4-methoxyphenyl)acetic acid |
[M+H]+ |
C15H18O3 |
QSIOKMFRNDBUFC-UHFFFAOYSA-N |
COC1=CC=C(C=C1)C(C(O)=O)C2=CCCCC2 |
Benzenoids |
Phenol ethers |
Anisoles |
|
0.737 |
50788.4912736778 |
50908.3353315941 |
50327.2645296705 |
52750.0569887731 |
53298.5614333472 |
53596.8729288267 |
264708.339909124 |
264653.28772164 |
253963.535819011 |
271200.105445383 |
263704.604099126 |
263021.705318505 |
39236.7147166653 |
38268.3633812787 |
39972.3090704843 |
39714.6654151137 |
38623.3909106647 |
41016.1346716831 |
14402.2440441915 |
14947.5836556064 |
16003.6810209981 |
15406.1674435488 |
14914.4371373393 |
16916.1814690734 |
142465.651056034 |
141001.423964267 |
142464.830902822 |
POS_2387 |
1.05 |
247.17377 |
Sophocarpine |
[M+H]+ |
C15H22N2O |
AAGFPTSOPGCENQ-JLNYLFASSA-N |
O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 |
Alkaloids and derivatives |
Lupin alkaloids |
Matrine alkaloids |
|
0.726 |
6951.52408344058 |
7216.68259493036 |
7071.66950801092 |
10672.4384119117 |
11210.2541364644 |
9013.65258399976 |
57277.9277847792 |
54920.3774362779 |
55773.5417642634 |
59886.0983628036 |
60519.3559090664 |
59981.8075320133 |
116958.134800311 |
116477.712447705 |
129785.383392655 |
114858.685559925 |
142529.24295968 |
115392.142382354 |
33935.6885511576 |
36914.4681176776 |
40048.6301799418 |
37349.2804296321 |
37097.1710321063 |
38955.2305992011 |
62630.9785288522 |
62634.6176522735 |
65465.6606884599 |
POS_239 |
5.228 |
116.05214 |
1-Isothiocyanatobutane |
[M+H]+ |
C5H9NS |
LIMQQADUEULBSO-UHFFFAOYSA-N |
S=C=NCCCC |
|
|
|
|
0.755 |
13679.0220550797 |
14552.5884522038 |
14840.7823312284 |
15401.2415761095 |
15174.864669806 |
15014.2473340951 |
9389.45627707426 |
10786.0237659251 |
10059.344308563 |
11085.2422155668 |
11511.76560189 |
11192.5460323843 |
45225.7330822002 |
43600.3633751772 |
47325.3798528032 |
41911.146651863 |
43433.0456998322 |
45283.0037426927 |
22017.189985329 |
22928.0100556648 |
22677.6026210459 |
23622.1424957912 |
23214.8210829238 |
23661.1130108762 |
26566.7660142652 |
27733.7962878384 |
27729.9519440412 |
POS_2390 |
7.408 |
247.20302 |
Chabrolol A |
[M+H-H2O]+ |
C17H28O2 |
CATGWFPDGYPNRJ-MUXVIHKRNA-N |
OC1C=CC(O)(C)CCC=C(C)CCC=C(C)CC1 |
|
|
|
|
0.783 |
2396.14146516752 |
3711.33506616737 |
2656.83275286862 |
3703.69935916176 |
3273.67418781684 |
3070.79148777814 |
32233.8613670538 |
21329.6687834212 |
21757.0506505194 |
36070.6605534922 |
37673.4336087051 |
37860.6824072894 |
11263.793965885 |
9844.90585301256 |
10723.2781571227 |
9769.92105846194 |
12208.3941021234 |
11369.8642924802 |
3728.23125649517 |
3877.48178312723 |
3453.48287346236 |
3671.31875098394 |
4317.17455241299 |
4885.62837761994 |
13753.7262172531 |
14962.458087887 |
13752.0294437968 |
POS_2395 |
10.142 |
247.20428 |
Heptadec-16-en-4,6-diyn-8-ol |
[M+H]+ |
|
AYXCDALAXNSBPZ-AGDOHHJYNA-N |
OC(C#CC#CCCC)CCCCCCCC=C |
|
|
|
|
0.706 |
1965.9317726945 |
4397.88224198221 |
1524.24400869699 |
1632.43784234026 |
2785.70235147826 |
2843.99388524469 |
85054.9687413079 |
86639.8500912817 |
86374.2337388825 |
86026.3998978981 |
87524.3496699858 |
91868.3866940675 |
27430.5476911956 |
41380.2345435447 |
43750.4691039197 |
26677.479525829 |
42935.9582016809 |
40746.2407308042 |
11302.8924915015 |
10681.1306052077 |
13474.1077657598 |
12293.2260578078 |
11561.3673568143 |
13219.0100749437 |
37676.9031794362 |
38083.3819595793 |
38079.5290947412 |
POS_24 |
0.768 |
74.09507 |
Butylamine |
[M+H]+ |
C4H11N |
HQABUPZFAYXKJW-UHFFFAOYSA-N |
CCCCN |
|
|
|
|
0.768 |
7014.81573612186 |
9129.8072258398 |
6400.78367028939 |
7894.97957209964 |
9786.79163352999 |
9420.27730450873 |
40720.1174730528 |
55689.741129097 |
49810.2581680048 |
50704.5338868501 |
50965.6839607983 |
53849.4978645922 |
9627.93915563139 |
13642.6176146135 |
12035.4997648223 |
11036.3440616541 |
9570.682363975 |
12043.3860201191 |
6546.13355698716 |
7641.8343195881 |
5960.10809117402 |
5958.00961444675 |
6089.01705333011 |
8377.10305872408 |
19988.314482173 |
20001.2151495406 |
18572.4790494125 |
POS_2419 |
5.162 |
249.11063 |
(5S,6S)-4-Methoxy-5-hydroxy-6-phenethyl-5,6-dihydro-2H-pyran-2-one |
[M+H]+ |
C14H16O4 |
VJCNEDVMYQCMBK-FZMZJTMJSA-N |
COC1=CC(=O)OC(CCC2=CC=CC=C2)C1O |
Phenylpropanoids and polyketides |
Kavalactones |
|
|
0.799 |
87742.0266286636 |
86503.8103250998 |
89303.4448936465 |
92722.5106232535 |
94489.0882818758 |
95763.6972999439 |
27114.4254488283 |
28598.4775836882 |
101173.966399918 |
100436.06924459 |
29187.8427778127 |
27441.2583676313 |
18272.5041561826 |
14889.7447110982 |
15910.6427672072 |
17189.8889899258 |
18368.6533358237 |
13570.7372078141 |
20879.7053723329 |
22791.0638191936 |
23256.3608495588 |
23509.6136542739 |
22237.3480128 |
24074.9516723003 |
41772.9392837659 |
40174.7292226601 |
41819.1653229505 |
POS_242 |
0.803 |
116.06866 |
Pyrrolidin-1-ium-2-carboxylate |
[M+H]+ |
C5H9NO2 |
ONIBWKKTOPOVIA-UHFFFAOYSA-N |
OC(=O)C1CCCN1 |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.89 |
50856.6506799218 |
45030.0240332121 |
66944.4698519637 |
55327.8114371303 |
50330.362245396 |
49007.1105549549 |
92916.637577293 |
75345.0134373407 |
85512.9894048401 |
69565.6417636552 |
73410.1740476322 |
78420.7130252724 |
1690583.8137732 |
1680719.701575 |
1816093.89353692 |
1826205.96493484 |
1596911.7882128 |
1723539.71241692 |
677936.777715691 |
644437.516626694 |
761869.074649418 |
698653.625348128 |
686740.12713812 |
673629.451556825 |
748772.827056095 |
748779.184899539 |
746022.02874583 |
POS_2425 |
6.059 |
249.14462 |
Pterosin A |
[M+H]+ |
C15H20O3 |
BDZJLPDYMKPKGC-HNNXBMFYSA-N |
CC1=CC2=C(C(=C1CCO)C)C(=O)[C@](C)(CO)C2 |
Benzenoids |
Indanes |
Indanones |
|
0.75 |
2962.1721887858 |
2859.44055638522 |
3885.2620533677 |
2497.64842175439 |
2266.40383131141 |
5798.1286922078 |
123818.998109657 |
113836.85964443 |
116197.333745116 |
125220.263130962 |
124115.508332037 |
125707.230874261 |
6201.23441789506 |
5609.17408280552 |
5109.50122065618 |
5590.68547767849 |
4722.36380278361 |
5521.55999345494 |
7568.49103366862 |
5891.09941634597 |
6605.74150628092 |
8255.80726979445 |
7374.61121288179 |
6658.47548360564 |
36412.8418567403 |
36414.2631001567 |
35723.1699282919 |
POS_2432 |
6.859 |
249.1842 |
Matrine |
[M+H]+ |
C15H24N2O |
ZSBXGIUJOOQZMP-JLNYLFASSA-N |
O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 |
Alkaloids and derivatives |
Lupin alkaloids |
Matrine alkaloids |
|
0.797 |
9971.35227098869 |
10486.3668740714 |
12631.7464448356 |
9475.94447781174 |
9250.00195744328 |
8944.00060774875 |
29976.8642443937 |
27856.5478615902 |
30026.2100812898 |
30755.669867815 |
30719.8864733421 |
29901.3185844755 |
8018.22507021515 |
7694.60064931593 |
5494.24079428919 |
6823.93117229226 |
12138.850701535 |
5629.19098315822 |
8756.62405599153 |
6575.25118066449 |
6542.70281159276 |
7426.47299535302 |
10930.8159277391 |
7243.54030912864 |
12747.4031470265 |
13416.7449290284 |
13095.0000081439 |
POS_2446 |
12.261 |
250.1763 |
N-Desmethyltramadol |
[M+H]+ |
C15H23NO2 |
VUMQHLSPUAFKKK-UHFFFAOYSA-N |
CNCC1CCCCC1(O)C2=CC(=CC=C2)OC |
Benzenoids |
Phenol ethers |
Anisoles |
|
0.715 |
22937.1435714726 |
24373.6896828183 |
24563.0440864106 |
24913.0844101934 |
25971.7599911761 |
27692.1255679882 |
22961.3204004876 |
20611.8849059363 |
22681.6096035567 |
23177.7405368663 |
23471.9076741524 |
23628.8333356581 |
44280.8964182647 |
44969.0831011235 |
46482.2546955616 |
42900.749083237 |
44650.7424774462 |
39562.2000297635 |
35257.7399357444 |
40329.2419989545 |
40501.6242816007 |
40215.9118070078 |
38712.0674272799 |
37687.5315446731 |
77654.6241769415 |
76286.6217594028 |
77653.6407556885 |
POS_2458 |
5.549 |
251.12468 |
Methaqualone |
[M+H]+ |
C16H14N2O |
JEYCTXHKTXCGPB-UHFFFAOYSA-N |
CC1=C(C=CC=C1)N2C(=NC3=C(C=CC=C3)C2=O)C |
Organoheterocyclic compounds |
Diazanaphthalenes |
Benzodiazines |
|
0.738 |
5504.94261236845 |
4558.25481791084 |
4820.80013169334 |
6962.18571656567 |
6510.76138845589 |
4572.57625454866 |
212541.028026671 |
203914.899269675 |
202570.290694455 |
205712.370479887 |
222102.421450779 |
219191.155489178 |
10987.7518614677 |
10646.5965100376 |
10433.4029406768 |
10280.6542899644 |
10187.5741078437 |
10642.6299605527 |
7043.30085182715 |
6260.75104914093 |
7661.90926869974 |
10159.5105200617 |
5140.59480304723 |
8561.94355251947 |
99222.3846759134 |
99241.2635701283 |
97602.1327631783 |
POS_2468 |
6.766 |
251.16318 |
3-[4-Methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid |
[M-H2O+H]+ |
C15H24O4 |
ZIOCYJNRYIRTQD-UHFFFAOYSA-N |
CC(C)C(=O)C1(CCC(C)C(=O)C1)C(C)CC(O)=O |
Lipids and lipid-like molecules |
Prenol lipids |
Monoterpenoids |
|
0.716 |
7570.65994908716 |
2850.1041198927 |
7461.48825510018 |
5258.30237994347 |
3905.53585005113 |
3600.91117337971 |
77291.0145657523 |
85175.8402419509 |
71432.9988616726 |
76829.7359439284 |
74511.6606709994 |
88573.3651341387 |
21286.9858172953 |
18837.0126273648 |
23365.3492876981 |
19229.3307067608 |
18822.2203415826 |
18713.6279133101 |
12294.0160937731 |
13821.3493963598 |
15005.3504419987 |
10892.1299721276 |
12522.0461365607 |
14456.1455504843 |
34490.6012401228 |
34283.8265130291 |
34490.6238149892 |
POS_2472 |
12.498 |
251.19827 |
Clareolide |
[M+H]+ |
C16H26O2 |
IMKJGXCIJJXALX-SHUKQUCYSA-N |
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC(=O)O3)C)(C)C |
|
|
|
|
0.727 |
1799.31201425326 |
2332.09170232299 |
805.45476952645 |
1885.48171850539 |
1074.32388869288 |
1012.28893173747 |
3840.91564873212 |
4487.55454309056 |
8256.57565245606 |
4561.51443107618 |
5999.89308111638 |
10173.022508685 |
55700.5460761312 |
56449.3647382768 |
59414.8551515195 |
57878.5957234442 |
62362.6420788519 |
54901.360493307 |
5406.28045562365 |
3448.04327387682 |
4646.31259120655 |
6302.59593367166 |
6066.60645767372 |
6066.63120181518 |
17819.9288535349 |
17726.0818130312 |
17535.6153462387 |
POS_2483 |
2.788 |
252.10699 |
Cordycepin |
[M+H]+ |
C10H13N5O3 |
OFEZSBMBBKLLBJ-BAJZRUMYSA-N |
NC1=NC=NC2=C1N=C[N]2C3OC(CO)CC3O |
Nucleosides, nucleotides, and analogues |
Purine nucleosides |
Purine 3'-deoxyribonucleosides |
|
0.861 |
18616.4556290801 |
19092.2979006714 |
17441.5986050623 |
19651.3436001145 |
18688.8276350934 |
20327.4004221285 |
1151.77425102656 |
1123.78395003674 |
493.138729866051 |
815.682954602004 |
1159.33282799736 |
1085.05117889147 |
26120.2456639238 |
25900.0738948552 |
25512.6998312521 |
27111.9946856132 |
26130.5853546442 |
26495.4103440454 |
66393.4330679579 |
68838.4905762378 |
68046.7011982729 |
70608.7422377345 |
66996.7620872497 |
73126.1103243722 |
27091.7100326749 |
27797.3925707323 |
27797.4384739662 |
POS_2493 |
10.79 |
252.23032 |
(2E,4E)-N-(2-Methylpropyl)dodeca-2,4-dienamide |
[M+H]+ |
C16H29NO |
BBRMJCAPNGJKEM-AQASXUMVSA-N |
CCCCCCCC=CC=CC(O)=NCC(C)C |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty amides |
|
0.74 |
457589.540245103 |
477246.071605533 |
473562.277950711 |
487593.754046262 |
465725.17228193 |
496873.563278875 |
335100.683068208 |
329875.97147733 |
343854.83246225 |
330772.901229863 |
343124.956769012 |
348041.754069759 |
227695.393326888 |
220826.050629121 |
412961.281361598 |
225995.763579327 |
240018.748565237 |
427784.802496829 |
350137.834799125 |
357709.656539356 |
355581.085692268 |
374632.83767195 |
376938.484627202 |
373819.549947531 |
321992.835729122 |
321996.981457298 |
317932.979628446 |
POS_2511 |
8.404 |
253.18008 |
(+)-Sydonol |
[M+H]+ |
C15H24O3 |
YOBQORBMRZQKGS-HNNXBMFYSA-N |
CC(C)CCC[C@](C)(O)C1=C(O)C=C(CO)C=C1 |
Lipids and lipid-like molecules |
Prenol lipids |
Sesquiterpenoids |
|
0.704 |
70737.1402518876 |
77550.2862966622 |
96716.5766665549 |
77381.8230915857 |
76634.180041087 |
79118.5572301064 |
67283.9338198543 |
67451.107227579 |
69839.2098393811 |
66896.8525493933 |
66751.8566335205 |
68444.3580764177 |
67080.9080957039 |
62920.4995470819 |
62045.0101820557 |
65164.2602057453 |
92367.4403186238 |
61093.6851946763 |
64274.2122179028 |
65088.1267492297 |
66826.9699304757 |
72049.1237062634 |
86319.6340287229 |
64569.288951064 |
69800.8380813436 |
69807.1881843891 |
70249.9615188565 |
POS_2512 |
13.06 |
253.1938 |
h_193_Quinbolone_m |
[M-2H2O+H]+ |
C19H28O2 |
DYMROBVXGSLPAY-WDFDFUJVSA-N |
C[C@]12CCC3C(CCC4C[C@H](O)C=C[C@]34C)C1CCC2=O |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Androstane steroids |
|
0.81 |
727.031090566488 |
588.613399080671 |
1462.31600571662 |
2477.43347838039 |
1225.35238644325 |
1184.94026641697 |
96952.4536775064 |
114544.909053829 |
126117.605760896 |
121423.769216754 |
118251.740327409 |
143698.098145381 |
54203.7752051965 |
47396.609096883 |
48605.2838286825 |
43023.221944222 |
41148.8007434988 |
49131.9167783467 |
2837.14723130403 |
7082.12782597872 |
6654.87217971437 |
7876.49368632738 |
4271.63758340353 |
4886.50612632376 |
49923.2874842367 |
49284.9483649576 |
49278.2044999795 |
POS_2551 |
13.402 |
255.20757 |
5|A-Androst-1-ene-3|A,17|A-diol |
[M-2H2O+H]+ |
C19H30O2 |
RZFGPAMUAXASRE-KHOSGYARSA-N |
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)C=C[C@]34C)[C@@H]1CC[C@@H]2O |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Androstane steroids |
|
0.824 |
44477.9346136693 |
42175.7003934756 |
37590.605592846 |
39562.8444172181 |
40127.4994758889 |
39332.9039417715 |
47304.03627464 |
55648.388791775 |
59838.9329805084 |
64560.0233801788 |
61508.910241596 |
62942.320534471 |
54937.7319791464 |
55703.5331223835 |
49806.7145567046 |
55432.2667734606 |
50275.6483198516 |
47681.7344238814 |
18933.8297772769 |
21890.9699159814 |
19244.0989431132 |
17243.2098758578 |
17487.421012799 |
17531.3917576744 |
48742.1210703204 |
48751.9190184435 |
50194.6566942643 |
POS_2575 |
11.745 |
256.26337 |
Palmitic amide |
[M+H]+ |
C16H33NO |
HSEMFIZWXHQJAE-UHFFFAOYSA-N |
O=C(N)CCCCCCCCCCCCCCC |
|
|
|
|
0.786 |
75986543.2797947 |
74945097.7236963 |
74343139.8221283 |
79476905.4097445 |
74127532.3462781 |
77748250.8309359 |
52711921.9145595 |
52388987.6758299 |
53088184.6261473 |
50000800.8469155 |
53477105.5058728 |
53247413.3422604 |
61085746.6109496 |
63966125.0795375 |
61692079.2294284 |
68174662.9642573 |
63663511.1776744 |
63826953.2074662 |
70899175.6975192 |
69840344.8593798 |
69820125.679763 |
72426333.1149531 |
66138990.1162828 |
69320093.6008829 |
61870023.1299939 |
61871801.3635216 |
62835270.1918398 |
POS_2604 |
13.778 |
257.22427 |
2-ethenyl-2,4b-dimethyl-8-methylidene-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene |
[M+H]+ |
C19H28 |
BDOVQRGWITVTSL-DPYDJAPQNA-N |
C=CC1(C)CC2=CCC3C(=C)CCCC3(C)C2CC1 |
|
|
|
|
0.775 |
48356.0987887801 |
32947.4753890377 |
37652.9687745856 |
44027.2966984622 |
37471.2277006663 |
40566.9473409328 |
287759.381072388 |
290507.98312998 |
307244.274467037 |
334285.351252195 |
335175.336072641 |
306104.779939775 |
30047.7172614065 |
31000.0295103632 |
30351.1572466688 |
41281.1688290422 |
29208.2734197964 |
55628.5349357876 |
28996.019975276 |
30271.7442228711 |
11994.7326189645 |
40378.3804819108 |
12620.489463096 |
29291.755948253 |
142639.838668953 |
131195.705926101 |
139040.99985934 |
POS_2617 |
0.605 |
258.10867 |
2-(((R)-2,3-Dihydroxypropyl)phosphoryloxy)-N,N,N-trimethylethanaminium |
[M]+ |
[C8H21NO6P]+ |
SUHOQUVVVLNYQR-MRVPVSSYSA-O |
C[N+](C)(C)CCO[P](O)(=O)OCC(O)CO |
Lipids and lipid-like molecules |
Glycerophospholipids |
Glycerophosphocholines |
|
0.931 |
96047.4640196286 |
92348.5658604632 |
79771.6103913381 |
106051.86402453 |
99512.3717844463 |
86490.7865449391 |
210770.586345407 |
150155.04055831 |
183484.8016762 |
212705.387658757 |
159655.552629619 |
208310.410834225 |
374344.50801448 |
371966.313712788 |
312517.232608654 |
372884.148573274 |
343231.796889708 |
370421.211653135 |
90803.7572310428 |
95945.8708344307 |
103504.831751347 |
100323.598817368 |
97337.0120668453 |
90595.5992778473 |
221724.621011085 |
221733.961780385 |
223049.551457327 |
POS_2624 |
10.161 |
258.27908 |
1-Tetradecanamine, N,N-dimethyl-, N-oxide |
[M+H]+ |
C16H35NO |
ONHFWHCMZAJCFB-UHFFFAOYSA-N |
CCCCCCCCCCCCCC[N+](C)(C)[O-] |
Organic nitrogen compounds |
Organonitrogen compounds |
Aminoxides |
|
0.792 |
189106.973083189 |
191368.120811796 |
193822.108411844 |
197087.993144259 |
198775.036025581 |
202853.309957122 |
65996.883606301 |
68266.4149535721 |
66936.0547289407 |
65629.7130353053 |
68781.718494745 |
69929.1399697494 |
148003.57218392 |
145798.986351159 |
149568.232103677 |
147809.251828532 |
153959.511587977 |
150026.666286112 |
233978.54700664 |
238231.471669032 |
248693.435587434 |
245816.524974008 |
249965.332152718 |
248024.250385215 |
170246.285846258 |
168203.171990501 |
168358.747582681 |
POS_2648 |
12.644 |
259.20163 |
Octadeca-2,4,9-trien-6-yne-1,18-diol |
[M+H-H2O]+ |
C18H28O2 |
YZQVZNIBOPZYDK-UTKXXTPHSA-N |
OCC=CC=CC#CCC=CCCCCCCCCO |
|
|
|
|
0.78 |
47527.6797204596 |
40268.4203224909 |
44203.5729055979 |
58604.9219314141 |
43919.7203536352 |
49133.3188123758 |
234590.802183991 |
230638.921462306 |
218856.59289807 |
230408.222574373 |
234095.645622359 |
238854.332703854 |
110222.48603366 |
177192.048931443 |
192633.187982276 |
184593.298121619 |
197726.920793158 |
194231.949069884 |
98121.9348363683 |
100058.765842445 |
94364.6935837905 |
92567.0485932478 |
86413.2734645833 |
104775.255338128 |
137460.435302247 |
137461.188833525 |
138431.698672969 |
POS_2664 |
2.962 |
260.05255 |
Glucosamine 6-phosphate |
[M+H]+ |
C6H14NO8P |
XHMJOUIAFHJHBW-UKFBFLRUSA-N |
NC1C(O)OC(CO[P](O)(O)=O)C(O)C1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
C00352 |
0.714 |
2396.83271735535 |
2312.16663759394 |
2298.44359806986 |
2660.31671357521 |
2502.61171517961 |
2444.68153652429 |
806.343430492906 |
743.753891051294 |
754.709173204685 |
754.184766126011 |
696.328262361873 |
793.41825777818 |
184455.435836872 |
173481.536859541 |
88224.2097728299 |
185407.208197685 |
177300.050667767 |
180252.979605732 |
29441.1633823225 |
21283.256787093 |
20128.4589925998 |
28700.0378296761 |
27712.281853917 |
20660.0994730593 |
50697.0807202838 |
50756.4549198024 |
56971.7957278985 |
POS_2676 |
0.588 |
261.03662 |
beta-D-Mannose 6-phosphate |
[M+2Na-H]+ |
C6H13O9P |
NBSCHQHZLSJFNQ-RWOPYEJCSA-N |
O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
C00275 |
0.801 |
23672.3717565003 |
17438.8801423873 |
19519.9949757941 |
22767.8854828174 |
23208.9578764249 |
20007.9444734449 |
4126.62503831795 |
3858.45863948139 |
4150.10714304423 |
4565.98166519301 |
4563.62962165445 |
4483.54409250645 |
22032.209279438 |
25760.7907050837 |
22335.0500801619 |
21923.1588485811 |
21612.9108744653 |
24300.3312080348 |
14288.4476034998 |
8344.36542499208 |
13481.9083453534 |
12478.153748439 |
13613.3405385832 |
11661.9990575093 |
11705.4658749699 |
12502.1453627946 |
12185.0000097093 |
POS_2701 |
10.424 |
261.21909 |
8-Hydroxy-9,10-epoxystearic acid |
[M-3H2O+H]+ |
C18H34O4 |
GQEOLYBERRZZCE-UHFFFAOYSA-N |
CCCCCCCCC1OC1C(O)CCCCCCC(O)=O |
Lipids and lipid-like molecules |
Fatty Acyls |
Lineolic acids and derivatives |
|
0.813 |
8896.16056301282 |
8295.04496264318 |
10384.3732724854 |
11371.6673337235 |
9829.95451028564 |
8914.78401912748 |
40006.4544838517 |
40612.3657527038 |
40511.8601165837 |
40575.4306480721 |
41799.171325993 |
40904.5354218821 |
18051.629444277 |
19185.5769713602 |
18043.8996345545 |
18973.7005942437 |
18448.1029914461 |
18515.2420314228 |
23176.3549839521 |
21091.6101063765 |
22691.5171477889 |
21872.177244541 |
22530.8832579903 |
23087.5608022559 |
20167.2315505154 |
20167.4547555617 |
20079.1705177814 |
POS_2716 |
4.73 |
262.07156 |
Oxolinic acid |
[M+H]+ |
C13H11NO5 |
KYGZCKSPAKDVKC-UHFFFAOYSA-N |
CCN1C=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12 |
Organoheterocyclic compounds |
Quinolines and derivatives |
Quinoline carboxylic acids |
|
0.762 |
312.727778489665 |
312.992449100751 |
296.885636466274 |
344.008326157103 |
425.495907467478 |
179.562724833023 |
47004.0032451302 |
47671.8516941389 |
49059.0953293956 |
48423.655226293 |
46930.0450608494 |
51108.1371505918 |
85149.3810536922 |
82711.7219655918 |
87161.3039826281 |
85909.3480574417 |
89694.1148636225 |
86622.2296151977 |
3455.34445335175 |
3092.29227636005 |
2948.02060221743 |
2707.53993587496 |
2594.74313499179 |
2630.98379159004 |
31126.149797455 |
30931.1440737853 |
30927.8115984502 |
POS_2734 |
7.782 |
263.09048 |
Indirubin |
[M+H]+ |
C16H10N2O2 |
JNLNPCNGMHKCKO-UHFFFAOYSA-N |
OC1=C(C2=C([NH]1)C=CC=C2)C3=NC4=C(C=CC=C4)C3=O |
Organoheterocyclic compounds |
Indoles and derivatives |
Hydroxyindoles |
|
0.847 |
64943.6354810132 |
64376.28584432 |
68798.5152706051 |
70316.4445691871 |
69131.1120536486 |
72493.1383876577 |
57450.9178577757 |
52617.6706076726 |
58066.0389428511 |
56968.8120375633 |
56848.2947638664 |
58324.0838981613 |
95131.2361477912 |
96295.270764092 |
95853.8711999348 |
95831.5790742203 |
90238.9663696347 |
92959.8001267496 |
77659.5351960068 |
83545.2078122986 |
75986.1303393234 |
84303.4831947972 |
71839.1412654872 |
82737.3953028261 |
34211.4192815636 |
34215.3828018698 |
33960.0681570322 |
POS_2751 |
7.515 |
263.19913 |
(1R,2R,4aS,8aS)-2-[(2R)-2-Hydroxybutyl]-1,3-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid |
[M-H2O+H]+ |
C17H28O3 |
HIVVBTLNCFFLPO-LVNYTYFRSA-N |
CC[C@@H](O)C[C@@H]1C(=C[C@@H]2CCCC[C@@H]2[C@@]1(C)C(O)=O)C |
Organic oxygen compounds |
Organooxygen compounds |
Alcohols and polyols |
|
0.787 |
3821.39609773718 |
2557.79673346705 |
2638.52574097476 |
2007.60498004416 |
4026.53343338249 |
4225.80106541822 |
76315.2401097683 |
66030.541491942 |
58335.4559520314 |
65874.7299649822 |
77648.2578670168 |
71066.2178774421 |
5300.02487088018 |
5697.60589762163 |
5401.29842371898 |
6723.01278355025 |
6784.32862155988 |
6756.45599784512 |
4173.11032039755 |
5014.16901570335 |
5183.90179638157 |
4639.66303077164 |
5308.74750098102 |
4842.25241963922 |
20573.9541346633 |
18113.1177594122 |
18309.8121135414 |
POS_2756 |
12.636 |
263.23581 |
5-dodecyl-4-hydroxy-4-methylcyclopent-2-en-1-one |
[M+H-H2O]+ |
C18H32O2 |
HWMQXCKSSOGAEL-PWQNQZOANA-N |
O=C1C=CC(O)(C)C1CCCCCCCCCCCC |
|
|
|
|
0.819 |
606765.417539624 |
598072.11586586 |
601942.637114074 |
593322.985825611 |
633250.133568245 |
644508.480225641 |
332123.005830608 |
267270.28682163 |
274383.469932116 |
255927.986958783 |
263114.221547632 |
283977.496211576 |
397357.783800806 |
508974.678929725 |
553740.549613397 |
551329.387314185 |
539164.684541342 |
583580.940747957 |
1448922.66486542 |
1541139.08461317 |
1490158.05836767 |
1512323.29612371 |
1538150.90248963 |
1570378.51940592 |
565571.220112705 |
565575.764815895 |
564439.776696046 |
POS_2769 |
10.219 |
264.19348 |
Tramadol |
[M+H]+ |
C16H25NO2 |
TVYLLZQTGLZFBW-ZBFHGGJFSA-N |
COC1=CC=CC(=C1)C2(O)CCCCC2CN(C)C |
Benzenoids |
Phenol ethers |
Anisoles |
C07153 |
0.854 |
12216.6236623986 |
13355.576106951 |
16251.7909684912 |
12745.6356632083 |
13129.1728710723 |
12541.6804546439 |
9845.08548755689 |
9883.08293096635 |
9758.65986659063 |
8427.44240881781 |
8532.27236592775 |
9997.44305977622 |
10371.496432349 |
11185.7130417315 |
11649.3052002529 |
10993.8871167923 |
14599.8355449051 |
10677.6280166093 |
12667.9604850969 |
13196.9408330404 |
11277.8799742025 |
11793.7048549803 |
14092.313956749 |
10588.3018730317 |
10643.9999958474 |
10502.1969551364 |
10822.1372816753 |
POS_2770 |
7.819 |
264.19443 |
Dendrobine |
[M+H]+ |
C16H25NO2 |
RYAHJFGVOCZDEI-HJRIULOKSA-N |
CC(C)[C@H]1[C@@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@H]1OC2=O)N(C4)C)C |
|
|
|
|
0.731 |
14026.8006536758 |
13960.4048638061 |
15996.0730150574 |
13539.5571650689 |
14504.9898201182 |
15838.6142236691 |
14866.2405406264 |
14933.609254829 |
15154.610053423 |
13968.6503712047 |
10377.3936568111 |
13840.1782035402 |
10934.3242658145 |
10854.2905747565 |
8805.09609260464 |
8421.42961796819 |
10523.9927513267 |
10669.1229816991 |
14064.2631649994 |
11842.3931839687 |
11103.2348165519 |
12203.4383381078 |
10352.2288064633 |
12115.4582936064 |
13846.6166906732 |
13835.326413089 |
14497.997931221 |
POS_2784 |
7.406 |
265.10196 |
Thiamine |
[M]+ |
C12H17N4OS |
JZRWCGZRTZMZEH-UHFFFAOYSA-N |
CC1=NC(=C(C[N+]2=CSC(=C2C)CCO)C=N1)N |
Organoheterocyclic compounds |
Diazines |
Pyrimidines and pyrimidine derivatives |
C00378 |
0.713 |
31264.2692000509 |
28431.1332285733 |
40973.2823317596 |
27484.6144156653 |
28195.9129557255 |
25267.5977663831 |
38853.4111147281 |
45017.7426981408 |
46673.0833244436 |
45627.8535776392 |
38229.8223521728 |
40150.15415886 |
63728.226035083 |
58408.3362277026 |
84202.685505162 |
80517.6939859054 |
85804.4923515903 |
58316.1624220178 |
46266.5693756901 |
40575.6204621291 |
41459.8158924873 |
38298.0644392455 |
55095.2526980049 |
41697.9296377007 |
44529.6911898167 |
43057.258777984 |
44521.4167154858 |
POS_2792 |
3.803 |
265.15292 |
H-DL-Val-DL-Phe-OH |
[M+H]+ |
C14H20N2O3 |
GJNDXQBALKCYSZ-UHFFFAOYSA-N |
CC(C)C(N)C(=O)NC(CC1=CC=CC=C1)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.788 |
10381.0562526675 |
10846.4377540756 |
11151.8749438506 |
11382.6067520618 |
13156.1301705248 |
13331.3954052271 |
74344.2969636646 |
70338.1670237467 |
74387.0105729278 |
74119.7980600904 |
72560.8514357683 |
78777.0852197855 |
498390.145064175 |
491829.092325891 |
504722.626018405 |
503763.379453641 |
496465.980194217 |
505748.808330017 |
27940.9010164312 |
27803.2849065287 |
28593.7239326028 |
30150.6950737095 |
30944.7242216846 |
28775.7646177076 |
151417.077134476 |
151419.016499581 |
151520.604996629 |
POS_2794 |
6.616 |
265.17648 |
Ammothamnine |
[M+H]+ |
C15H24N2O2 |
XVPBINOPNYFXID-UHFFFAOYSA-N |
C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-] |
|
|
|
|
0.737 |
10741.975527138 |
9718.9837257856 |
13874.8858076529 |
10867.0610973685 |
11155.592854289 |
10306.7537158796 |
38785.9537792825 |
41118.5465573372 |
46312.3574933883 |
43020.2470104447 |
42966.1831937853 |
45452.6817225247 |
7072.05917118944 |
5854.20688676508 |
9165.83131197584 |
7539.11156397701 |
8430.52001271431 |
4193.41021516148 |
11917.8547595645 |
15102.3979855262 |
14483.6586800764 |
14001.6968485366 |
16109.2319898995 |
12681.5912255241 |
16562.5057495529 |
14680.4790085386 |
16593.7799915067 |
POS_2820 |
0.62 |
266.15887 |
Mirtazapine |
[M+H]+ |
C17H19N3 |
RONZAEMNMFQXRA-UHFFFAOYSA-N |
CN1CCN2C(C1)C3=C(CC4=CC=CN=C24)C=CC=C3 |
Organoheterocyclic compounds |
Piperazinoazepines |
|
C07570 |
0.732 |
34499.9219693391 |
32873.6996100702 |
32431.1808947816 |
35635.8929415926 |
35414.780052921 |
34291.6942039836 |
235721.006799385 |
227150.36019394 |
232550.828452235 |
235605.981253814 |
229826.851865091 |
246220.290343541 |
135209.205379725 |
148897.000872719 |
121438.554943626 |
153665.104010134 |
142262.501625068 |
86773.3326806949 |
221994.12389221 |
203965.304173991 |
228329.381607878 |
241213.812538728 |
217782.197425336 |
227698.147472485 |
169193.515904951 |
169192.934614972 |
167883.615261687 |
POS_2825 |
7.401 |
266.17242 |
Oxprenolol |
[M+H]+ |
C15H23NO3 |
CEMAWMOMDPGJMB-UHFFFAOYSA-N |
CC(C)NCC(O)COC1=C(OCC=C)C=CC=C1 |
Benzenoids |
Phenol ethers |
|
|
0.725 |
126001.187726798 |
129183.999583849 |
164446.819464835 |
127314.573808034 |
129190.186514513 |
128784.215284739 |
67107.9726351865 |
66183.7777962031 |
66402.8634020902 |
68832.1984141928 |
66553.5904065646 |
69245.2045219522 |
122880.801680694 |
122221.346890979 |
122947.150707052 |
122103.600241291 |
152591.612761104 |
120439.012432367 |
137184.68743256 |
138616.413715782 |
142503.740735456 |
138684.269778837 |
179348.956607948 |
144633.059243213 |
127336.200171282 |
127417.599581155 |
128034.639252964 |
POS_2851 |
4.384 |
267.16772 |
Sambucinol |
[M+H]+ |
C15H22O4 |
GFLMBFRNOPTZDK-CMBQYIQPSA-N |
CC1=C[C@]23O[C@@H]4[C@@H](O)C[C@](C)([C@@]2(C)CC1)[C@]4(CO)O3 |
Organoheterocyclic compounds |
Oxepanes |
|
|
0.726 |
9848.87391856679 |
9713.73246108295 |
9022.34519707322 |
9688.4487519237 |
10036.1416267408 |
10080.8950040536 |
29592.6220245147 |
27352.2650032803 |
30847.7936826647 |
25956.5256834872 |
28418.2566113351 |
28831.357978076 |
55761.2064063987 |
53622.9079038272 |
55491.2754267279 |
53092.4911014223 |
53442.8600987478 |
53182.840345818 |
5695.68115507324 |
5710.28691767266 |
6347.23367706295 |
5406.53464511572 |
5516.36689254367 |
5133.39119546421 |
31740.134226992 |
30816.7624485882 |
31738.7978924652 |
POS_2854 |
9.667 |
267.17191 |
Triisobutyl phosphate |
[M+H]+ |
C12H27O4P |
HRKAMJBPFPHCSD-UHFFFAOYSA-N |
CC(C)CO[P](=O)(OCC(C)C)OCC(C)C |
Organic acids and derivatives |
Organic phosphoric acids and derivatives |
Phosphate esters |
|
0.836 |
15304.9310398672 |
15632.2132309222 |
21368.1300677473 |
16296.7457667922 |
16514.9936436781 |
16609.304240635 |
11334.5117000639 |
14118.2232844057 |
11531.4571196395 |
9705.74965571894 |
11808.4082374116 |
11861.3722675739 |
16815.8875581359 |
17052.8714009214 |
17538.1971093563 |
17272.962975432 |
20653.2105183273 |
15992.6954288471 |
15821.1637236941 |
16436.3093302827 |
16164.9773378825 |
16941.817671701 |
20276.3392329615 |
15894.5202321419 |
13721.6517645579 |
14063.8402748027 |
13721.5989882315 |
POS_287 |
1.061 |
121.06281 |
Phenylacetaldehyde |
[M+H]+ |
C8H8O |
DTUQWGWMVIHBKE-UHFFFAOYSA-N |
O=CCC1=CC=CC=C1 |
Benzenoids |
Benzene and substituted derivatives |
Phenylacetaldehydes |
C00601 |
0.881 |
6935.36739796513 |
4498.76584230633 |
1240.43944858903 |
3244.93157989322 |
9813.33132357273 |
8586.33687287181 |
65310.8752659021 |
61919.1993871293 |
61031.0955162524 |
65371.9990301618 |
67120.8543373026 |
59929.4875193421 |
105923.051451249 |
107881.225552966 |
128885.330893033 |
110782.188499833 |
114212.342314354 |
133020.579126769 |
141926.319997015 |
165521.083118896 |
161009.313531889 |
168842.877159451 |
131031.567981753 |
159188.918541221 |
92624.4641224206 |
85133.1498147537 |
85112.5302576484 |
POS_2916 |
4.124 |
271.0578 |
Emodin |
[M+H]+ |
C15H10O5 |
RHMXXJGYXNZAPX-UHFFFAOYSA-N |
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(O)C=C3O)C2=O |
Benzenoids |
Anthracenes |
Anthraquinones |
C10343 |
0.852 |
26639.7328755878 |
28151.0496329545 |
44045.3421856711 |
25822.3034574466 |
28121.3273247542 |
29665.2804150985 |
3226.79348384987 |
2633.68549063389 |
2325.68424458349 |
3526.14231897535 |
3607.08933055683 |
3895.4832808823 |
13745.9917613156 |
14238.1228487222 |
14635.1856283954 |
13210.4666477823 |
13855.2631295699 |
14200.0973817043 |
19769.4491473156 |
20580.3649282043 |
21870.8883419758 |
22778.4926684067 |
21764.7190596346 |
23540.7484555986 |
12594.9372710815 |
12085.7708814446 |
12596.5506250193 |
POS_2917 |
5.442 |
271.05847 |
Aloe-emodin |
[M+H]+ |
C15H10O5 |
YDQWDHRMZQUTBA-UHFFFAOYSA-N |
OCC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC=C3O)C2=O |
Benzenoids |
Anthracenes |
Anthraquinones |
C10294 |
0.925 |
656.603707951135 |
5711.68840809075 |
6360.4987256451 |
832.338164674451 |
5776.7410204405 |
998.402933076559 |
2619.84238620746 |
909.112319471473 |
2737.75150565318 |
2260.33987089537 |
5544.85012016193 |
5870.42213327323 |
38490.583876259 |
40922.8331230069 |
41152.9622776962 |
39056.1135857168 |
42013.128111898 |
41417.5403150018 |
5795.10880599876 |
6155.58716814496 |
6308.57679933563 |
5915.09110623603 |
6279.27867833613 |
6947.04699353884 |
8674.15907845135 |
8835.83575666503 |
8835.35857625461 |
POS_2928 |
13.061 |
271.20639 |
Estriol |
[M-H2O+H]+ |
C18H24O3 |
PROQIPRRNZUXQM-SBZGPEHISA-N |
CC12CCC3C4=CC=C(C=C4CCC3C2C[C@H]([C@@H]1O)O)O |
|
|
|
|
0.759 |
2429.29038652367 |
1093.4125804437 |
1094.33842395573 |
1159.30285731599 |
2014.68180828837 |
1158.17295175473 |
191733.012545625 |
219343.173327486 |
267081.791055173 |
229864.291460252 |
243572.903259155 |
286158.897651915 |
111760.952723633 |
99104.9596119317 |
95428.3026849116 |
87581.962434922 |
93378.5620981242 |
100992.120499971 |
13652.0019566591 |
12506.5656705113 |
14596.697076537 |
14726.0036777687 |
10565.9811458357 |
10842.4573234342 |
104135.420057723 |
104431.500117294 |
104719.870811603 |
POS_2933 |
10.225 |
271.24219 |
(5xi,9xi)-Beyer-15-en-18-ol |
[M-H2O+H]+ |
C20H32O |
CIGQQQTZOIDQQR-SGWMQEFOSA-N |
CC12CCC3C4(C)CCCC(C)(CO)C4CCC3(C1)C=C2 |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.708 |
2633.22406899032 |
8676.15310363564 |
2366.87345823373 |
2542.90471873445 |
9442.25893553763 |
1580.96094660885 |
19802.305031707 |
18665.9946101185 |
19393.0479336695 |
17903.6882739893 |
18498.5272555374 |
18309.2266488939 |
82907.7609132002 |
91504.8499387684 |
90882.8926853313 |
96559.7706912788 |
94547.8210882451 |
94890.4005751929 |
21441.9510816087 |
20793.894501326 |
22098.585916366 |
23087.0449388231 |
21178.5154760636 |
24590.5563404991 |
30645.4990835015 |
28987.2366881516 |
29293.0161821402 |
POS_2959 |
6.089 |
273.07358 |
Thunberginol C |
[M+H]+ |
C15H12O5 |
WMAITHDYVBQITD-UHFFFAOYSA-N |
OC1=CC=C(C=C1)C2CC3=CC(=CC(=C3C(=O)O2)O)O |
Benzenoids |
Benzene and substituted derivatives |
Benzoic acids and derivatives |
|
0.831 |
38796.2620664008 |
38560.5853703058 |
37670.9194931518 |
37035.8509795928 |
38094.9962059593 |
36495.688713556 |
8127.68740011288 |
8388.21716419671 |
9390.53139619075 |
9628.41023009397 |
8570.54331254294 |
9977.80604764123 |
32326.1559139948 |
30705.3240386125 |
23605.7202113217 |
31302.7418299736 |
14663.5948295116 |
55220.7256273663 |
18483.0479320547 |
13788.0887606011 |
13998.1258229906 |
11401.7457501783 |
15575.9190087909 |
17951.7341190914 |
22481.090664395 |
27851.1650165453 |
27893.8084290301 |
POS_2969 |
7.73 |
273.18167 |
Galaxolidone |
[M+H]+ |
C18H24O2 |
PGMHPYRIXBRRQD-UHFFFAOYSA-N |
CC1COC(=O)C2=CC3=C(C=C12)C(C)(C)C(C)C3(C)C |
Organoheterocyclic compounds |
Benzopyrans |
2-benzopyrans |
|
0.778 |
1742.06860809817 |
4028.75299091417 |
2467.57421166495 |
3999.13131094637 |
3697.51858227437 |
4038.33846843896 |
206458.881419377 |
145714.67472382 |
145385.057538937 |
134766.155871783 |
145297.761312645 |
208836.421805441 |
7159.33625596428 |
7444.32052688385 |
7106.56946497137 |
2057.02698112599 |
7644.96637400273 |
7268.59326599788 |
3170.03235406434 |
3311.23361740084 |
4444.97559839261 |
4024.80779545434 |
2837.94020885886 |
3614.13702679673 |
59924.4135012295 |
59187.0386265534 |
59187.5871348432 |
POS_2988 |
13.706 |
273.2533 |
5-[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]-3-methyl-, (2E)-2-penten-1-ol |
[M-H2O+H]+ |
C20H34O |
NERNKRPBSOBEHC-PTNGSMBKSA-N |
C\\C(CCC1C(=C)CCC2C(C)(C)CCCC12C)=C\\CO |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.836 |
3718.03132074552 |
51556.0416627915 |
3557.25729245561 |
4191.6921229693 |
4094.39048616366 |
2841.76756407762 |
129143.456359605 |
136542.214683358 |
155875.590581673 |
139745.922827677 |
158748.429941793 |
142165.397088145 |
11041.8661967462 |
20893.3627247996 |
111388.760287328 |
108756.833384234 |
122095.80774856 |
128201.994079098 |
13099.9704854841 |
181321.661911041 |
212764.279193344 |
253848.13334093 |
190376.308997075 |
224113.902244235 |
109979.808960512 |
83249.3178815696 |
81781.7863681243 |
POS_3003 |
8.915 |
274.25497 |
Fenpropidin |
[M+H]+ |
C19H31N |
MGNFYQILYYYUBS-UHFFFAOYSA-N |
CC(CN1CCCCC1)CC2=CC=C(C=C2)C(C)(C)C |
Organoheterocyclic compounds |
Pteridines and derivatives |
|
|
0.842 |
103150.636339256 |
118617.500087563 |
126608.31452365 |
97938.6863788941 |
53137.8589410308 |
116983.623963087 |
106462.22155546 |
105900.507671938 |
111140.105177602 |
109952.61780988 |
78301.9471775394 |
89254.0950556325 |
71633.6397299765 |
67888.7438357868 |
74068.2466196408 |
58366.8630909203 |
65772.8413440673 |
58645.7534637708 |
83818.6281257965 |
73665.7301001989 |
69685.913445511 |
88878.7843749159 |
60327.1466874838 |
80783.462372406 |
86817.5430087624 |
86916.6409727542 |
80457.0581945499 |
POS_302 |
9.757 |
121.10156 |
Benzamidine |
[M+H]+ |
C7H8N2 |
PXXJHWLDUBFPOL-UHFFFAOYSA-N |
NC(=N)C1=CC=CC=C1 |
Benzenoids |
Benzene and substituted derivatives |
|
|
0.77 |
24192.8286456777 |
18706.4224014993 |
19950.8913413801 |
21657.1719852492 |
16949.1406817152 |
19690.8192226993 |
97084.5060289183 |
96583.5100340517 |
96053.7009319008 |
91234.6392898494 |
100645.089847659 |
95198.434758419 |
29520.8087682527 |
30429.1872712955 |
32830.7934020069 |
26408.3666516703 |
29171.6679401304 |
29298.6798502811 |
28151.3103830647 |
12847.4172423649 |
20229.6489564748 |
10821.0044252096 |
15383.252656052 |
24072.6838800163 |
46856.3941579092 |
46875.4314189554 |
47442.3709374408 |
POS_3022 |
8.2 |
275.19855 |
9s,13r-12-Oxophytodienoic Acid |
[M-H2O+H]+ |
C18H28O3 |
PMTMAFAPLCGXGK-TTXFDSJOSA-N |
CC\\C=C/C[C@@H]1[C@@H](CCCCCCCC(O)=O)C=CC1=O |
Lipids and lipid-like molecules |
Fatty Acyls |
Eicosanoids |
|
0.875 |
77354.4784973968 |
79123.0677099409 |
82815.2214859882 |
80772.0312608647 |
83873.8245317674 |
85273.8759954121 |
735856.624780779 |
742124.282124213 |
748369.203342248 |
760748.804010623 |
771301.580256173 |
782286.780239766 |
136368.231607337 |
134920.390854056 |
135052.127156891 |
134257.031002286 |
135623.11560698 |
142318.198009281 |
185047.528883608 |
184494.218717248 |
190386.650979375 |
190884.426078177 |
191096.618161643 |
193993.910033717 |
280894.804901584 |
276256.022703141 |
279183.999943204 |
POS_3023 |
11.684 |
275.19876 |
Nandrolone |
[M+H]+ |
C18H26O2 |
NPAGDVCDWIYMMC-IZPLOLCNSA-N |
CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2O |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Estrane steroids |
C07254 |
0.741 |
30486.178799558 |
30393.0127494578 |
25445.4005267371 |
30743.1819915301 |
28936.4466029921 |
29832.6772294634 |
29240.4298166596 |
35233.3342243239 |
32454.4894287217 |
42535.8615699053 |
47698.8137801076 |
50637.1520758742 |
12232.9235160857 |
19005.4998617415 |
16617.2069094339 |
16737.004240434 |
17658.3711648408 |
15834.4476477342 |
13585.5463266443 |
14401.5838907247 |
15275.2848122923 |
16532.2670905169 |
12338.6017443643 |
17614.4911587727 |
25993.3845671432 |
25984.8392348961 |
23243.0902815473 |
POS_3037 |
12.651 |
275.23611 |
14-(Hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0~1,10~.0~4,9~]hexadecan-5-ol |
[M-H2O+H]+ |
C19H32O2 |
LZAZGDZVFQSCFO-UHFFFAOYSA-N |
CC1(O)CCCC2(C)C1CCC34CC(CO)C(CCC23)C4 |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.75 |
3461.09058263887 |
820.488528681152 |
3011.24722483338 |
683.485892660129 |
3195.2999862683 |
2128.10225003181 |
43153.777964193 |
51824.5252096844 |
47028.1199069885 |
44775.8765121976 |
48653.9828605312 |
50226.990350686 |
4204.48750424391 |
7116.5449938253 |
8876.58820500375 |
8349.09045646471 |
10241.5842169667 |
5344.25839897785 |
5761.48644177184 |
3306.82513294068 |
5165.99425116212 |
4928.01629602327 |
3469.80119120953 |
4672.84013459573 |
13538.999997987 |
13434.9386439235 |
13599.6187454637 |
POS_3045 |
0.592 |
276.11942 |
gamma-Glutamylglutamine |
[M+H]+ |
C10H17N3O6 |
JBFYFLXEJFQWMU-WDSKDSINSA-N |
NC(CCC(O)=NC(CCC(O)=N)C(O)=O)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
C05283 |
0.74 |
5129.56682733406 |
3582.56262195446 |
4060.9371644071 |
5472.43489394109 |
6479.89361105304 |
4674.24845206206 |
55046.1061141069 |
73886.5820900874 |
64369.9248105731 |
61333.0460691767 |
64224.1834806831 |
81252.1452978393 |
16402.7112176625 |
18653.9723780445 |
11885.1180031854 |
15754.7963755028 |
18102.7457003885 |
16496.0958268817 |
10918.0957389275 |
13039.973114679 |
10580.9977956743 |
17608.5010737296 |
11006.5168354322 |
9565.36883763438 |
29717.7492809519 |
29718.8343105268 |
29592.0004048084 |
POS_306 |
3.27 |
122.09525 |
Phenethylamine |
[M+H]+ |
C8H11N |
BHHGXPLMPWCGHP-UHFFFAOYSA-N |
NCCC1=CC=CC=C1 |
Benzenoids |
Benzene and substituted derivatives |
Phenethylamines |
C05332 |
0.946 |
3751.54493926359 |
1799.36477953662 |
4448.00470236 |
3406.25688946244 |
4003.54176754059 |
3279.51154261201 |
212962.483921063 |
201246.417489598 |
204535.07895354 |
208813.275193644 |
206022.445964778 |
214104.900300289 |
478341.518459096 |
480299.518846377 |
478779.827458086 |
478767.272154922 |
485459.453993497 |
486867.105987564 |
420840.589164158 |
430271.207595208 |
433414.444471827 |
440117.74205987 |
441416.089144779 |
441627.100556549 |
291648.261044922 |
288647.299337845 |
291646.57495694 |
POS_3064 |
0.667 |
277.08942 |
Clenbuterol |
[M+H]+ |
C12H18Cl2N2O |
STJMRWALKKWQGH-UHFFFAOYSA-N |
CC(C)(C)NCC(O)C1=CC(=C(N)C(=C1)Cl)Cl |
Benzenoids |
Benzene and substituted derivatives |
Halobenzenes |
|
0.732 |
28052.1034418525 |
31082.0830139547 |
26765.1376705032 |
30916.7929971382 |
30707.3930778296 |
32683.0146442594 |
612100.653248207 |
636052.632984482 |
657514.463722013 |
652155.09296313 |
625286.230195905 |
664887.218004932 |
43645.9069843424 |
42515.367164432 |
43704.344183896 |
45397.7218204636 |
36948.5413903947 |
44398.5951154507 |
64533.9323634493 |
62317.1237086738 |
70487.5679652446 |
71856.5261073743 |
64684.4635933805 |
69581.6078313192 |
159851.988773316 |
164265.463534263 |
162702.000056016 |
POS_3073 |
3.671 |
277.16492 |
p-Cumaroylagmatin |
[M+H]+ |
C14H20N4O2 |
AKIHYQWCLCDMMI-UHFFFAOYSA-N |
NC(=N)NCCCCNC(=O)C=CC1=CC=C(O)C=C1 |
Phenylpropanoids and polyketides |
Cinnamic acids and derivatives |
Hydroxycinnamic acids and derivatives |
|
0.795 |
36717.644831404 |
36675.7063117191 |
36853.5696715921 |
40877.5843017334 |
41825.6355418534 |
41098.7509576274 |
232186.840285878 |
225169.733873093 |
224350.987068808 |
224922.394587011 |
228963.842947538 |
237436.642680655 |
1567222.78239813 |
1539441.39348926 |
1556502.26485793 |
1572844.11685889 |
1587189.09992885 |
1608565.55036089 |
358396.719406525 |
350519.429340186 |
360042.50467521 |
368260.018159205 |
368364.382407425 |
381157.739938771 |
511687.980334451 |
506096.676066926 |
511690.714348208 |
POS_3075 |
8.445 |
277.17435 |
(5R)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one |
[M-H2O+H]+ |
C17H26O4 |
NLDDIKRKFXEWBK-CQSZACIVSA-N |
CCCCCC(O)CC(=O)CCC1=CC=C(O)C(=C1)OC |
Benzenoids |
Phenols |
Methoxyphenols |
|
0.725 |
11476.6136458048 |
15761.0585449095 |
14987.1071842327 |
13843.5809893612 |
16491.0001313278 |
21178.0616046126 |
157679.432626758 |
163282.81643201 |
156372.186893178 |
159979.648635419 |
160768.858310906 |
158399.148036347 |
41750.2038018521 |
34538.6678358495 |
60365.8030652574 |
30760.7849389531 |
73143.4977818503 |
61220.7771157174 |
35205.8977457249 |
50774.2627215327 |
48397.1555594979 |
39957.7879520156 |
33933.7140364988 |
39590.1911525085 |
77206.2308301029 |
76372.4447495059 |
77206.8319613098 |
POS_3079 |
7.21 |
277.1756 |
Shogaol |
[M+H]+ |
C17H24O3 |
OQWKEEOHDMUXEO-BQYQJAHWSA-N |
CCCCCC=CC(=O)CCC1=CC=C(O)C(=C1)OC |
Benzenoids |
Phenols |
Methoxyphenols |
C10494 |
0.75 |
20848.872957454 |
22394.3275334145 |
19458.5262235867 |
8999.77553094243 |
8599.00403404062 |
16169.3355811447 |
18390.6390179007 |
17884.7573492325 |
21558.3779147303 |
20237.5469052987 |
19841.270626131 |
21017.0771678657 |
110267.049841596 |
103265.153255165 |
104771.871740501 |
107125.629824409 |
106318.808690495 |
112168.450293469 |
20530.9320566952 |
20421.5518589221 |
22461.3394259979 |
23465.038204416 |
23005.909141181 |
80377.7733966323 |
46193.9755248636 |
42977.6428094885 |
46194.7457017862 |
POS_3086 |
9.187 |
277.18118 |
1,8-dimethyl-6-oxo-7-(propan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalen-2-ylacetate |
[M+H]+ |
C17H24O3 |
RIMSRWLZAHVEPH-FHXDREJJNA-N |
O=C1C=C2CCC(OC(=O)C)C(C)C2(C)CC1=C(C)C |
|
|
|
|
0.744 |
292501.670829769 |
309526.474626387 |
398729.23217144 |
289892.005651977 |
303823.856129025 |
290070.719633984 |
202874.043096229 |
198411.006808937 |
201564.690097476 |
218852.160853098 |
214155.074449407 |
217206.429538166 |
239508.65144047 |
261773.582126037 |
238480.217151715 |
241751.815431796 |
352276.349439341 |
263722.259325213 |
290723.836073661 |
280567.208430092 |
282205.013588663 |
280550.000639409 |
384568.485744864 |
283689.426918447 |
268115.91226619 |
272802.41972054 |
268115.890188294 |
POS_31 |
7.421 |
79.05256 |
Benzene |
[M+H]+ |
C6H6 |
UHOVQNZJYSORNB-UHFFFAOYSA-N |
C1=CC=CC=C1 |
Benzenoids |
Benzene and substituted derivatives |
|
C01407 |
0.744 |
5509.94352585354 |
5628.19921049545 |
4238.89324948259 |
7909.45098945605 |
9423.26412149204 |
4328.18052601955 |
49711.7272478862 |
50437.6019616182 |
51379.4714175579 |
50093.9148046252 |
51546.0159322995 |
50155.7455315719 |
20265.6557225533 |
16175.3891223918 |
12954.5126590383 |
15308.9340766628 |
16979.639132309 |
18503.8028193643 |
8538.35891537432 |
4736.25785509668 |
3443.35262600723 |
8695.10100904738 |
8331.07366952324 |
5700.28229992472 |
24157.7141159004 |
22557.0681144438 |
24143.8047674642 |
POS_3125 |
3.662 |
279.08676 |
Sulfamethazine |
[M+H]+ |
C12H14N4O2S |
ASWVTGNCAZCNNR-UHFFFAOYSA-N |
CC1=NC(=NC(=C1)C)N[S](=O)(=O)C2=CC=C(N)C=C2 |
Benzenoids |
Benzene and substituted derivatives |
Benzenesulfonamides |
C19530 |
0.773 |
10081.9479218059 |
11524.4296356104 |
10601.5213157263 |
9875.90001311769 |
2434.45468034081 |
13679.2211398 |
24471.6406339375 |
21259.6494269871 |
22337.1994463277 |
19574.7966382262 |
23324.2600162607 |
23047.5844984487 |
2336.11924585516 |
3271.3020327671 |
5236.91672404431 |
5468.23355626828 |
5234.98412349893 |
3258.87095386388 |
3733.07472273986 |
7369.98211195575 |
10846.0554375779 |
2210.98955295224 |
2464.14345220377 |
2735.36743159949 |
6651.62735730516 |
5050.4812295528 |
5932.99997700021 |
POS_315 |
1.688 |
123.05227 |
Nicotinamide |
[M+H]+ |
C6H6N2O |
DFPAKSUCGFBDDF-UHFFFAOYSA-N |
OC(=N)C1=CC=CN=C1 |
Organoheterocyclic compounds |
Pyridines and derivatives |
Pyridinecarboxylic acids and derivatives |
C00153 |
0.938 |
36777.0796866393 |
33076.4409283578 |
36912.9060203816 |
38264.5098060787 |
38983.4212413797 |
45612.4121257365 |
108271.933464193 |
97031.5411547906 |
109465.227838452 |
111636.64326506 |
109261.210402312 |
110172.274090686 |
53622.7846123099 |
48241.7658941356 |
44961.7299176157 |
49021.0569900974 |
53623.7826971238 |
55478.5504041151 |
130604.516814588 |
127562.190946035 |
139249.522255818 |
143498.462793954 |
127358.66404205 |
146255.778808312 |
78245.7342968663 |
74658.9783942451 |
78266.7693876701 |
POS_3221 |
14.294 |
281.17087 |
Brefeldin A |
[M+H]+ |
C16H24O4 |
KQNZDYYTLMIZCT-KQPMLPITSA-N |
C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)C=CC(=O)O1 |
Phenylpropanoids and polyketides |
Macrolides and analogues |
|
|
0.851 |
3914.78736379503 |
1863.23927562295 |
3962.26507971893 |
3404.04517262948 |
3406.78871838447 |
3327.85694772538 |
228442.182665711 |
278704.979808491 |
243479.246365935 |
255301.341928383 |
255554.805007495 |
256154.21157645 |
27248.9961231858 |
19758.5343086406 |
19302.0507046606 |
15791.3496628978 |
37130.8739304865 |
28446.5812804089 |
3991.36084640819 |
498.558524011138 |
4892.57885720609 |
1936.25845327407 |
2944.81276678444 |
4727.27433199944 |
127388.538522671 |
129200.941445527 |
129154.795072932 |
POS_3242 |
3.192 |
282.1188 |
2'-O-Methyladenosine |
[M+H]+ |
C11H15N5O4 |
FPUGCISOLXNPPC-IOSLPCCCSA-N |
COC1C(O)C(CO)OC1[N]2C=NC3=C2N=CN=C3N |
Nucleosides, nucleotides, and analogues |
Purine nucleosides |
|
|
0.88 |
6343.24033620713 |
6019.06139177549 |
6425.77478337425 |
6822.33732657243 |
7441.35457509668 |
7568.09629838037 |
20525.7396268433 |
20927.4244415892 |
22121.3515529655 |
21780.4758379447 |
22301.1237466102 |
23833.3627630269 |
108657.88184605 |
97624.5219391065 |
99936.0742081993 |
102255.43644329 |
106429.972353648 |
110532.946962281 |
40203.5255585154 |
43352.6693367985 |
44463.3462009803 |
43472.7054733101 |
45877.4757489986 |
45329.8962684737 |
40412.0668732367 |
36448.2382738656 |
40407.4117657258 |
POS_3243 |
3.31 |
282.11923 |
N6-Methyladenosine |
[M+H]+ |
C11H15N5O4 |
VQAYFKKCNSOZKM-IOSLPCCCSA-N |
CNC1=NC=NC2=C1N=C[N]2C3OC(CO)C(O)C3O |
Nucleosides, nucleotides, and analogues |
Purine nucleosides |
|
|
0.866 |
4734.00801018323 |
4879.78875380029 |
4022.47727949715 |
4191.17747696617 |
5125.08210390134 |
4057.91797683437 |
71823.7180611413 |
57587.6990503212 |
60980.7982190818 |
61800.3973339389 |
61830.3880024468 |
60800.5388930768 |
50868.3338556606 |
44016.4147567004 |
44021.3572793926 |
41833.1813806959 |
40605.2356496609 |
48597.5900849213 |
44059.604729992 |
46538.28585377 |
46631.1173604039 |
40756.9850129882 |
39775.4460064282 |
43780.3313015158 |
39619.3210396019 |
39623.8543511673 |
40343.8934562484 |
POS_3244 |
3.501 |
282.11948 |
1-Methyladenosine |
[M+H]+ |
C11H15N5O4 |
GFYLSDSUCHVORB-IOSLPCCCSA-N |
CN1C=NC2=C(N=C[N]2C3OC(CO)C(O)C3O)C1=N |
Nucleosides, nucleotides, and analogues |
Purine nucleosides |
|
C02494 |
0.893 |
6962.13428510226 |
7050.6422617058 |
6816.94626771247 |
7270.72430158907 |
9125.23021963608 |
10028.383568314 |
109317.621879351 |
110278.902277399 |
112059.70043142 |
108948.760153158 |
117513.878894116 |
125419.120258802 |
84883.3596393053 |
85637.581508686 |
85668.0713826725 |
91644.1993351022 |
83889.1712896074 |
85773.5018935717 |
80924.2847095158 |
82997.6867405435 |
81770.5389647654 |
88730.9741381462 |
87287.0951884406 |
90825.191853715 |
68534.9154315514 |
70245.9067233495 |
68725.5788482177 |
POS_3245 |
2.948 |
282.12045 |
2-O-Methyladenosine |
[M+H]+ |
C11H15N5O4 |
FPUGCISOLXNPPC-UHFFFAOYSA-N |
COC1C(O)C(CO)OC1[N]2C=NC3=C(N)N=CN=C23 |
Nucleosides, nucleotides, and analogues |
Purine nucleosides |
|
C04779 |
0.836 |
3384.7878062224 |
3857.95863658651 |
3813.75910572936 |
3522.06104475636 |
3601.31329967917 |
3586.29850862045 |
18107.2410803522 |
18793.7160400442 |
19666.1853675809 |
20319.8808768026 |
19337.286905464 |
19310.2547981486 |
52450.0521876107 |
60007.461275241 |
61794.2432090379 |
58545.8011144421 |
50882.8400037101 |
56828.4951743491 |
26099.380530841 |
25604.2029661291 |
26614.8681690647 |
24412.1060917742 |
22127.5696614089 |
28815.7096851438 |
29119.4262797287 |
31437.466012719 |
29097.2601000849 |
POS_3261 |
13.602 |
282.27994 |
Dodemorph |
[M+H]+ |
C18H35NO |
JMXKCYUTURMERF-UHFFFAOYSA-N |
CC1CN(CC(C)O1)C2CCCCCCCCCCC2 |
Organoheterocyclic compounds |
Oxazinanes |
Morpholines |
|
0.873 |
275740.297822022 |
261772.574189715 |
258222.53163346 |
344737.933727178 |
317023.466212076 |
396094.98343789 |
389847.919295759 |
447883.42685656 |
340312.988844932 |
431671.333321829 |
475873.955346485 |
388203.899847702 |
568512.977935049 |
535609.768513791 |
551866.319076542 |
492818.135507081 |
479375.699926366 |
297327.783506666 |
389736.515755995 |
405599.392475748 |
449941.764534357 |
528889.807269457 |
432662.419148272 |
519318.893799375 |
405737.882536068 |
377699.585705329 |
376066.079213714 |
POS_3262 |
11.887 |
282.28128 |
9-Octadecenamide |
[M+H]+ |
C18H35NO |
FATBGEAMYMYZAF-UHFFFAOYSA-N |
CCCCCCCCC=CCCCCCCCC(N)=O |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty amides |
|
0.727 |
470000747.791921 |
269653362.624668 |
447340659.03726 |
470287651.422396 |
462340862.25411 |
271059560.168431 |
373137790.43304 |
375099711.278043 |
382272914.240049 |
378083640.710351 |
376923503.816324 |
390789704.413157 |
371588425.706581 |
386051251.519722 |
379657453.09492 |
380992581.068784 |
389585173.05921 |
235771658.92176 |
416423369.869849 |
425574920.421728 |
407412293.388338 |
417226824.660429 |
404998151.890771 |
411023635.102487 |
400521290.693164 |
385856503.283911 |
400511621.901266 |
POS_3285 |
9.096 |
283.20251 |
5-[5-Hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
[M-4H2O+H]+ |
C20H34O5 |
VOCJFEUCJDTXSA-UHFFFAOYSA-N |
CC1CCC2(CO)C(CCC=C2C(O)=O)C1(C)CCC(CO)CCO |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.787 |
5624.03392517335 |
3830.7979634458 |
4388.67545061468 |
4419.83204384596 |
1877.36617083233 |
3648.16430679346 |
48464.4848448383 |
52307.2405218534 |
52163.0031074809 |
53338.574160306 |
50888.1327711855 |
55666.8184168745 |
13726.8682020604 |
12569.9484160927 |
12948.6583309778 |
13100.4606886022 |
16913.3091399237 |
14185.2968769007 |
10986.5125228231 |
10908.9527661132 |
10833.2206454673 |
11294.6048161324 |
13202.0483646369 |
12389.8583390306 |
21326.6476744168 |
21220.2656244804 |
22084.0710219178 |
POS_3289 |
14.182 |
283.23874 |
Pregnadienol |
[M+H-H2O]+ |
C21H32O |
AXSZNOPJKXHJAB-VSKKVOLANA-N |
OC1CC2=CCC3C(CCC4(C)C(C=C)CCC34)C2(C)CC1 |
|
|
|
|
0.723 |
9699.0694476093 |
2626.7775515298 |
2976.71184403923 |
5894.55221593108 |
4841.87135609785 |
4504.09888764451 |
48574.0564217818 |
55150.8484176576 |
53734.2184731294 |
44192.6300103983 |
49651.3783730383 |
54111.4387206743 |
17934.4773869268 |
15178.163558188 |
18934.0950683371 |
20707.6531245212 |
29297.0241468333 |
21286.9750154185 |
7190.83298933844 |
8616.17385064856 |
6113.84764459745 |
10453.5763073719 |
9586.75726257211 |
8367.69789922103 |
25122.4067055712 |
25252.8210021687 |
26314.8627106703 |
POS_3318 |
12.399 |
284.29535 |
Octadecanamide |
[M+H]+ |
C18H37NO |
LYRFLYHAGKPMFH-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCCCC(N)=O |
Organic acids and derivatives |
Carboximidic acids and derivatives |
Carboximidic acids |
C13846 |
0.816 |
72922360.9399426 |
72445964.5123948 |
72033880.3105546 |
71770862.9150967 |
72800500.9166288 |
73033323.861679 |
35213549.9389747 |
35325038.973728 |
32406762.6223802 |
35086277.9140616 |
34255565.2642456 |
33975551.7555039 |
62078540.9360451 |
66513788.9554646 |
59715234.9457093 |
59557053.7092212 |
61839547.3042869 |
67019068.6265954 |
69877191.5114806 |
69603042.4137344 |
67741258.9025026 |
65513606.7697498 |
68037671.291858 |
71171979.3466475 |
58659130.4338715 |
60232101.4722928 |
59713252.0200977 |
POS_3319 |
12.321 |
284.30582 |
1-Deoxymethylsphinganine |
[M-H2O+H]+ |
C17H37NO |
UGVBFHUWZNNKIK-QGZVFWFLSA-N |
CCCCCCCCCCCCCCC[C@@H](O)CN |
Organic nitrogen compounds |
Organonitrogen compounds |
Amines |
|
0.749 |
48869.1307647413 |
109353.06482003 |
10000.01 |
10000.01 |
10000.01 |
10000.01 |
2277.7179519513 |
880.291669027151 |
568.773777565235 |
1761.20367890212 |
1693.21220166604 |
523.305147645311 |
10000.01 |
10000.01 |
10000.01 |
10000.01 |
10000.01 |
5281566.0310192 |
3566.52729181713 |
791898.080017513 |
2463.11286333502 |
1696.83008524334 |
375384.740687405 |
1288.80217070097 |
6801.98791580583 |
6573.43857492604 |
139141.016950153 |
POS_3344 |
11.815 |
285.21933 |
Retinal |
[M+H]+ |
C20H28O |
NCYCYZXNIZJOKI-OVSJKPMPSA-N |
CC(=C/C=O)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C |
Lipids and lipid-like molecules |
Prenol lipids |
Retinoids |
|
0.824 |
11968.4841695631 |
9732.85562903885 |
378.042732178865 |
12918.2778430127 |
418.776483002359 |
1045.90646314824 |
109959.834645937 |
98214.8346042685 |
98782.3038526951 |
98379.8155530485 |
101706.643999613 |
107596.219254029 |
8977.04886629681 |
8674.64793049999 |
10469.7031306641 |
11995.9674400945 |
7261.24833128437 |
10774.3008335352 |
4991.31431292807 |
4277.50651618065 |
7126.83060422505 |
9341.59138433689 |
7541.88396318322 |
5891.72379334274 |
24058.0497956186 |
24095.5605325145 |
23146.9061178057 |
POS_3348 |
13.034 |
285.24136 |
2,3-Dihydroxypropyl tetradecanoate |
[M-H2O+H]+ |
C17H34O4 |
DCBSHORRWZKAKO-UHFFFAOYSA-N |
CCCCCCCCCCCCCC(=O)OCC(O)CO |
Lipids and lipid-like molecules |
Glycerolipids |
Monoradylglycerols |
|
0.882 |
182468.848362052 |
57949.6574621064 |
50494.36858103 |
59901.6484802321 |
49087.7457941342 |
58180.6531205881 |
181020.471813832 |
36123.1614158437 |
36549.2083596832 |
38626.8481912737 |
38702.4227251439 |
38586.0673054416 |
63731.5564273117 |
337688.763842189 |
352735.33924394 |
346938.321113845 |
353414.134990528 |
359915.627385882 |
187775.455915411 |
200817.733532346 |
192855.911417483 |
214040.138946678 |
222931.934079004 |
217473.363139282 |
4972.21075789817 |
5348.97340612399 |
5087.00000447667 |
POS_337 |
0.693 |
124.03803 |
Hydron;pyridine-3-carboxylate |
[M+H]+ |
C6H5NO2 |
PVNIIMVLHYAWGP-UHFFFAOYSA-N |
OC(=O)C1=CC=CN=C1 |
Organoheterocyclic compounds |
Pyridines and derivatives |
Pyridinecarboxylic acids and derivatives |
|
0.873 |
180133.144418784 |
177944.358314721 |
148499.329851239 |
96020.4767047989 |
110517.184910049 |
117644.636703612 |
189701.78204255 |
193722.040194171 |
362282.172250845 |
182998.652607922 |
173722.680955607 |
173805.02384495 |
398219.741939036 |
393833.540032496 |
424504.365663132 |
228164.493717068 |
329016.581067274 |
377761.801154264 |
81881.1554286946 |
82216.3995998101 |
97064.5376866937 |
81691.7535335229 |
74407.7464066277 |
74668.7475935177 |
183098.726307102 |
184046.435630278 |
209203.517155454 |
POS_3399 |
9.829 |
287.09119 |
Melilitocarpan B |
[M+H]+ |
C16H14O5 |
QDFJNOVWEADTGJ-NHYWBVRUSA-N |
COC1=CC=C2[C@@H]3OC4=C(C=CC(=C4)O)[C@@H]3COC2=C1O |
Phenylpropanoids and polyketides |
Isoflavonoids |
Furanoisoflavonoids |
|
0.803 |
3370.09687545102 |
1001.9162947174 |
738.44583896309 |
473.203545922389 |
512.124895964627 |
591.185281902163 |
13870.1149816219 |
6499.35229678915 |
4144.52373613838 |
1174.48287394856 |
2717.31636494736 |
2385.90755485403 |
716.329021210903 |
582.270620444802 |
1032.26617749001 |
538.323720841318 |
353.636712675005 |
1510.81638682852 |
404781.51951803 |
410995.362420787 |
412523.521039794 |
421659.974642421 |
429658.117528759 |
436811.396714233 |
86631.4509398032 |
86932.6782706627 |
86932.6499041641 |
POS_3412 |
10.374 |
287.23495 |
(2E)-3-Methyl-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-2-pentenoic acid |
[M-H2O+H]+ |
C20H32O2 |
JFQBNOIJWROZGE-YSNLAMCCSA-N |
C\\C(CC[C@H]1C(=C)CCC2C(C)(C)CCC[C@]12C)=C/C(O)=O |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.708 |
2692.94675061849 |
2963.05355986408 |
1990.56374476192 |
3006.90698525 |
3206.80719214992 |
3096.28062588972 |
10450.264794509 |
7154.680148139 |
10613.0824611381 |
7626.48542479348 |
18593.8806328998 |
9941.37998021289 |
63932.9913368204 |
65206.1841146578 |
62588.3620329794 |
61165.9187738198 |
62422.6607619383 |
60271.0815942479 |
10201.4261869259 |
10180.7022450182 |
9605.9422276707 |
9543.14342628161 |
10361.9856266939 |
10323.6579923217 |
18146.0595317904 |
22568.8208953021 |
19381.8043242085 |
POS_3438 |
9.657 |
288.25247 |
Lauryl diethanolamide |
[M+H]+ |
C16H33NO3 |
AOMUHOFOVNGZAN-UHFFFAOYSA-N |
CCCCCCCCCCCC(=O)N(CCO)CCO |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty amides |
|
0.759 |
8481.14610614855 |
8581.75596407323 |
9213.98857209967 |
8221.95353774318 |
8484.08234967535 |
8847.81250546662 |
6440.70998298685 |
6052.84751224652 |
5873.06652964034 |
6552.30850333936 |
6038.96560502694 |
9256.97957981769 |
30393.7421658244 |
31378.441392644 |
30439.9375997011 |
31842.0110337894 |
31685.8625266271 |
33186.5125750137 |
1983.38911417155 |
1965.4466824791 |
1823.42349016999 |
6654.47433206074 |
2813.5699299734 |
1636.55971254543 |
8501.65991267709 |
8006.21494680981 |
8263.99999361119 |
POS_3448 |
5.368 |
289.07031 |
Dihydrokaempferol |
[M+H]+ |
|
PADQINQHPQKXNL-LSDHHAIUSA-N |
O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(O)C=C3 |
Phenylpropanoids and polyketides |
Flavonoids |
Flavans |
C00974 |
0.87 |
18751.1019232753 |
19212.7957683893 |
20216.7259906368 |
18801.4062404522 |
20295.317883491 |
21279.0078976807 |
6668.74906979694 |
6915.26159100797 |
6823.6241729978 |
6972.87487384878 |
7228.39439965046 |
6470.52493992931 |
50599.9715838738 |
50313.9638070874 |
46641.5941045032 |
49255.967863381 |
49587.9415993252 |
50704.0994781058 |
20053.4985849888 |
21488.4820831746 |
20705.1715611629 |
22000.7964721436 |
21494.3274753345 |
22361.772490145 |
21268.6628851841 |
20781.801768132 |
21268.2128317771 |
POS_3451 |
7.868 |
289.17789 |
12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyl-2,4-tetradecadienedioic acid |
[M-3H2O+H]+ |
C18H30O6 |
QFZISQBFEIXWDM-UTLPMFLDSA-N |
CC(CCCCC(O)C(CO)C(O)=O)CC(C)=CC(C)=CC(O)=O |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty acids and conjugates |
|
0.796 |
10313.9240261158 |
13346.5612213277 |
12296.8950615071 |
11919.9884453205 |
13523.8810580905 |
13755.8653667953 |
92295.7307037496 |
88828.7063614394 |
90607.4670176178 |
83288.7345323084 |
85808.1182371068 |
82562.4114746392 |
15688.648108434 |
19754.8357420728 |
26725.856734819 |
25010.2768710805 |
19037.365896263 |
26331.7850730139 |
7849.82583170292 |
9893.64801499916 |
5848.92179848431 |
7531.06946455153 |
7012.49409824233 |
7216.41802323281 |
37661.5810848848 |
28468.6977711403 |
38113.9707792224 |
POS_3458 |
9.729 |
289.21335 |
h_61_17_Epioxandrolone |
[M-H2O+H]+ |
C19H30O3 |
QSLJIVKCVHQPLV-ZXOYHYBESA-N |
C[C@@]1(O)CCC2C3CCC4CC(=O)OC[C@]4(C)C3CC[C@]12C |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Steroid lactones |
|
0.734 |
7874.25381270216 |
7751.70339842159 |
7043.81775385249 |
7533.03256643177 |
7167.68183642421 |
7433.25691987552 |
62147.2183703284 |
62954.4666825161 |
63795.3676379758 |
59870.81975323 |
64373.3503383962 |
65054.7882630027 |
9376.9875036407 |
9557.03305649901 |
9913.8823040992 |
9692.99021158326 |
9048.75762995927 |
10691.1475352578 |
6559.29876383977 |
8214.75446881335 |
3973.71730110587 |
7593.7371249091 |
7116.07739807493 |
7620.51878880169 |
24819.2614159631 |
24195.361017606 |
24893.7173215036 |
POS_3467 |
1.952 |
290.08609 |
2'-Deoxyguanosine |
[M+Na]+ |
C10H13N5O4 |
YKBGVTZYEHREMT-KVQBGUIXSA-N |
OCC1OC(CC1O)[N]2C=NC3=C2NC(=N)N=C3O |
Nucleosides, nucleotides, and analogues |
Purine nucleosides |
Purine 2'-deoxyribonucleosides |
|
0.842 |
46935.3704660099 |
48452.0849734629 |
18574.6659005575 |
48692.7936011707 |
38366.3665291542 |
40498.2570799693 |
993.772798396811 |
306.646046834284 |
246.789598517029 |
1319.43287419471 |
390.750403659395 |
613.804155414811 |
90952.2291912909 |
93414.0890856964 |
4700.34560123583 |
96386.722973999 |
104097.622887045 |
100419.715943557 |
285002.779906046 |
292035.966188166 |
296737.324741553 |
303957.320169232 |
189390.810864945 |
323543.664648835 |
96313.7672548647 |
92906.8024494058 |
97153.4246939647 |
POS_3479 |
1.483 |
291.06686 |
Inosine |
[M+Na]+ |
C10H12N4O5 |
UGQMRVRMYYASKQ-KQYNXXCUSA-N |
OCC1OC(C(O)C1O)[N]2C=NC3=C2N=CN=C3O |
Nucleosides, nucleotides, and analogues |
Purine nucleosides |
|
|
0.793 |
6465.91893559337 |
6468.63582378201 |
5840.83433837517 |
7009.26516289509 |
6809.71947423492 |
7618.35038861362 |
6446.16885910114 |
6375.79024315626 |
5603.74108528611 |
6479.01418991898 |
6197.86007754328 |
5752.70377112953 |
3128.13984205322 |
3261.48998332907 |
3971.79509441157 |
2963.02854606761 |
3867.72251208784 |
2084.70812432678 |
8076.84974318665 |
7809.22501839246 |
8669.20260708408 |
8656.21873022497 |
7502.27775660616 |
8333.88061059813 |
5783.54295777438 |
5560.84290539931 |
5602.40395781678 |
POS_3482 |
4.064 |
291.08502 |
Catechin hydrate |
[M+H]+ |
C15H14O6.H2O |
OFUMQWOJBVNKLR-NQQJLSKUSA-N |
O.O[C@H]1CC2=C(O[C@@H]1C3=CC(=C(O)C=C3)O)C=C(O)C=C2O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavans |
|
0.93 |
93637.1543255584 |
95922.0231744557 |
94238.3586544942 |
99490.3151602363 |
99811.5912921691 |
101821.515120657 |
14516.3255022698 |
15667.9731206247 |
13627.3650839749 |
18011.4816330314 |
16129.9068066043 |
17234.5798755803 |
4438.48929899089 |
736.373445838177 |
2896.4840597318 |
3380.57026944854 |
2116.91443100936 |
4864.04971979384 |
24903.8246090727 |
24733.3608907119 |
24753.4644738582 |
25832.4631812881 |
25483.6712652513 |
26071.6840246021 |
31744.8769572606 |
31882.6018427004 |
31881.8640962429 |
POS_3483 |
4.563 |
291.08765 |
(+)-Epicatechin |
[M+H]+ |
C15H14O6 |
PFTAWBLQPZVEMU-ZFWWWQNUSA-N |
O[C@H]1CC2=C(O[C@H]1C3=CC(=C(O)C=C3)O)C=C(O)C=C2O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavans |
C09728 |
0.847 |
31964.0439060002 |
31888.837360766 |
32379.2331130373 |
28517.010322642 |
27304.7466851198 |
32211.9989031239 |
1142.27146611913 |
2610.30509803938 |
1238.01013670432 |
3322.09037211192 |
1629.16259510547 |
812.549062288742 |
809.895946213305 |
1172.38854564092 |
515.49211600041 |
639.086654637379 |
501.760451540024 |
306.399500660749 |
7364.9978080401 |
7418.84524102789 |
7825.51566416838 |
8012.84500919698 |
8108.9028648324 |
9088.27801863456 |
10019.000008244 |
10220.6044870058 |
9553.89465448529 |
POS_3502 |
8.03 |
291.19357 |
h_92_Oxabolone |
[M+H]+ |
C18H26O3 |
GXHBCWCMYVTJOW-DNBWYCQVSA-N |
C[C@]12CCC3C(CCC4=C(O)C(=O)CCC34)C1CC[C@@H]2O |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Estrane steroids |
|
0.709 |
23249.7136542334 |
25859.3006485888 |
25774.3678820974 |
24562.716561838 |
25779.4661560736 |
26530.5965120199 |
147946.677757867 |
144567.874207799 |
147609.013648362 |
157791.62521943 |
160676.175795728 |
154712.296390052 |
24568.7667697899 |
24564.2689589907 |
26434.8727952984 |
26368.8047277307 |
27793.211760092 |
27824.4418454346 |
35914.3561037642 |
38204.5422982556 |
37155.4981538189 |
39410.1031792094 |
41190.100600283 |
41002.3827101611 |
58966.8146860484 |
58535.7505025569 |
58535.9946810191 |
POS_3542 |
3.512 |
293.02924 |
Brevifolincarboxylic acid |
[M+H]+ |
C13H8O8 |
JFJWMFPFMLRLMI-UHFFFAOYSA-N |
C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O |
|
|
|
|
0.894 |
1368.79711038846 |
1298.46972038758 |
1391.43405531561 |
1307.24474540404 |
1627.83153256011 |
1460.3338264552 |
41413.0623697532 |
43719.340011794 |
43473.9532291551 |
40779.4232541587 |
45165.1964680819 |
46089.1866921643 |
2796.19046213694 |
1628.29077006488 |
1835.64909540255 |
1680.88383653518 |
1891.06641597751 |
1849.72004922248 |
1881.95841716822 |
2070.11096431056 |
2724.68298465708 |
1960.24667641194 |
1862.29179089129 |
2089.58454996283 |
12627.4517578574 |
12411.3167863077 |
12627.5356229487 |
POS_3544 |
4.691 |
293.10043 |
Norcimifugin |
[M+H]+ |
C15H16O6 |
FHCHSXPHLRBEBR-UHFFFAOYSA-N |
CC(C)(C1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO)O |
|
|
|
|
0.823 |
294344.095584542 |
305210.760310375 |
294601.724652298 |
309330.548140854 |
312400.041720537 |
320886.720244132 |
2461.85591527197 |
764.556246867813 |
1719.15349551084 |
1868.3091821467 |
1476.34932572022 |
3118.52193491946 |
861.06986637921 |
1042.0263904825 |
960.422785840333 |
1606.01641324078 |
1704.54995532578 |
1141.91531493945 |
1822.75852315478 |
1286.97478995937 |
2141.52960996058 |
1250.17057854249 |
2015.48602051536 |
1309.38358702478 |
30822.4774416334 |
30238.3414570746 |
30536.9999926271 |
POS_3562 |
8.856 |
293.20963 |
8-[3-Oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid |
[M+H]+ |
C18H28O3 |
RHVWQVSLVMXMBR-XVNBXDOJSA-N |
CCC=CCC1=C(CCCCCCCC(O)=O)CCC1=O |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty acids and conjugates |
|
0.887 |
313190.345137941 |
323113.625692469 |
321534.744048946 |
324442.932580323 |
331145.395455015 |
341272.446821298 |
2383397.67412734 |
2409092.94992863 |
2383815.21503648 |
2459026.60026922 |
2475830.75934459 |
2551536.55936005 |
224260.240785982 |
224320.094547905 |
224256.372760076 |
228262.505863645 |
237877.363124895 |
240625.319959747 |
112928.025253211 |
92368.247733381 |
99942.8097862526 |
115000.245728396 |
90271.3564944409 |
115000.841938127 |
716199.928890669 |
712642.188610728 |
712629.551363043 |
POS_3569 |
11.836 |
293.21066 |
8-(4-Oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoic acid |
[M+H]+ |
C18H28O3 |
PMTMAFAPLCGXGK-UHFFFAOYSA-N |
CCC=CCC1C(CCCCCCCC(O)=O)C=CC1=O |
Lipids and lipid-like molecules |
Fatty Acyls |
Eicosanoids |
|
0.786 |
14272.7582606816 |
13143.0577986469 |
10142.8575213781 |
8918.36412718105 |
12998.6004540896 |
10760.1521854002 |
54405.1099556602 |
44038.359457375 |
56159.7134998333 |
59445.0341641445 |
53274.9420552813 |
50279.7331974329 |
20559.6692867689 |
24233.1376033272 |
31532.4401210175 |
26302.1736175747 |
37773.5481363633 |
32517.5520613199 |
14208.9597628991 |
13660.8302142687 |
13089.9422501607 |
12703.8100749679 |
18019.4316043625 |
15546.1462092807 |
21736.3515903518 |
20759.4149452372 |
21730.4075532214 |
POS_3577 |
12.262 |
293.24789 |
3alpha,17beta-Dihydroxy-5alpha-androstane |
[M+H]+ |
C19H32O2 |
CBMYJHIOYJEBSB-UHFFFAOYSA-N |
CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2O |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Androstane steroids |
|
0.928 |
1451200.3868714 |
1509624.18468425 |
1506236.79605182 |
1538775.68133813 |
1585089.05966859 |
1610724.10542238 |
1980530.10601932 |
1944134.2320927 |
2021678.3498297 |
2019139.71284373 |
2154902.1446779 |
2137872.50097577 |
861157.451402238 |
860274.240258921 |
859796.101158229 |
858056.764057095 |
853665.565620224 |
862466.230241047 |
1893703.91464562 |
1988795.52283137 |
2013071.20013248 |
2021004.33277551 |
1961579.2758896 |
2087026.14861628 |
1533515.72875963 |
1533517.36904666 |
1534982.04862954 |
POS_3580 |
12.484 |
293.28384 |
(2R)-1-(5-Hydroxy-3-methylpentyl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenol |
[M-H2O+H]+ |
C20H38O2 |
MCHQEVJMCLOQAZ-AKMRJOLWSA-N |
CC(CCO)CCC1[C@](C)(O)CCC2C(C)(C)CCCC12C |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.795 |
2460556.04532288 |
2573268.44446115 |
2524784.419718 |
2532362.27209112 |
2697877.27126402 |
2601605.76182422 |
1602949.37622585 |
1681047.23730654 |
1690515.7071382 |
1679270.76235134 |
1663774.38092622 |
1862331.95515537 |
2017089.37399376 |
1899501.56684183 |
2018059.43469061 |
2005070.54195375 |
2028798.97982457 |
2148753.11529203 |
2792565.74953261 |
3211630.49965319 |
2819398.28520172 |
2911661.35956342 |
3025974.50469213 |
3129191.29471088 |
2078533.11666861 |
2106964.8010564 |
2084238.85818336 |
POS_3585 |
8.529 |
294.21378 |
Pramocaine |
[M+H]+ |
C17H27NO3 |
DQKXQSGTHWVTAD-UHFFFAOYSA-N |
CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1 |
Benzenoids |
Phenol ethers |
|
|
0.722 |
29119.0049434313 |
30767.7228348451 |
29574.2259567079 |
33162.0499657952 |
31400.3146717201 |
34876.2097340563 |
57362.4895305774 |
110225.611240873 |
149626.136119592 |
148201.493167794 |
149989.61571484 |
146414.520972108 |
53793.3767071497 |
53012.9389906928 |
53579.3944362822 |
52025.6789048406 |
54737.1535769661 |
56649.3807901314 |
12733.335159201 |
13953.6067937209 |
15649.4978655974 |
13608.278893547 |
26197.7815937826 |
12941.0360590018 |
37162.999929447 |
32736.4084871568 |
38572.180604756 |
POS_359 |
0.657 |
127.0384 |
4-Hydroxy-6-methyl-2-pyrone |
[M+H]+ |
C6H6O3 |
NSYSSMYQPLSPOD-UHFFFAOYSA-N |
CC1=CC(=CC(=O)O1)O |
Organoheterocyclic compounds |
Pyrans |
Pyranones and derivatives |
|
0.703 |
113157.527160781 |
115395.410137403 |
111330.077148901 |
116303.446501763 |
116890.493395699 |
114161.733977398 |
306817.899875593 |
315688.038272838 |
327647.396069491 |
329340.315822347 |
314893.336545071 |
340530.74701232 |
220966.20742559 |
220519.865426219 |
222632.034327463 |
228438.522228629 |
208513.916464337 |
224470.960661923 |
206297.917047443 |
208742.129265384 |
227345.77607828 |
227631.190209309 |
220634.152190407 |
222440.521270977 |
212055.786817266 |
219019.413220377 |
212039.063040821 |
POS_3592 |
6.433 |
295.05707 |
Microminutin |
[M+Na]+ |
C15H12O5 |
AZYVCLJYWIHOAD-UHFFFAOYSA-N |
COC1=CC=C2C=CC(=O)OC2=C1C3=C(C)COC3=O |
Phenylpropanoids and polyketides |
Coumarins and derivatives |
|
|
0.715 |
82447.3643365757 |
91362.8975310849 |
79124.381785636 |
94026.1896939815 |
93382.2672026677 |
99309.8803251602 |
162.534644381229 |
178.057966889128 |
106.11280469073 |
229.843999952895 |
165.075104486388 |
83.2296251908323 |
622.446112290014 |
956.24465807739 |
484.589483294942 |
881.128895758087 |
631.137179560202 |
625.680663912484 |
37356.6333274443 |
40264.4832774467 |
39061.2157930195 |
38048.6517235384 |
36268.0971201604 |
37900.3973249819 |
2124.95506419306 |
1792.11088446198 |
2129.04318259188 |
POS_3611 |
6.364 |
295.18652 |
Cinchonidine |
[M+H]+ |
C19H22N2O |
KMPWYEUPVWOPIM-UHFFFAOYSA-N |
OC(C1CC2CCN1CC2C=C)C3=C4C=CC=CC4=NC=C3 |
Alkaloids and derivatives |
Cinchona alkaloids |
|
C11379 |
0.724 |
3416.05068700739 |
856.461812748865 |
734.711942408713 |
1505.44308531375 |
2651.41337177921 |
2457.37708920233 |
16658.655403898 |
14082.929665822 |
13798.6852755344 |
16203.1056392254 |
22690.057641486 |
17794.9438279416 |
36617.6141860534 |
41256.8525858364 |
35595.1133770372 |
39782.0047404232 |
34899.0864142112 |
39314.9494258668 |
20668.2635303226 |
18536.0863029513 |
18599.2488354062 |
19716.3547073426 |
17766.6952683646 |
19892.9455464296 |
27001.9567851359 |
28379.0294127282 |
27425.0000164379 |
POS_3622 |
9.232 |
295.22614 |
9-Oxooctadeca-10,12-dienoic acid |
[M+H]+ |
C18H30O3 |
LUZSWWYKKLTDHU-UHFFFAOYSA-N |
CCCCCC=CC=CC(=O)CCCCCCCC(O)=O |
Lipids and lipid-like molecules |
Fatty Acyls |
Lineolic acids and derivatives |
|
0.761 |
458917.531241545 |
468852.520887241 |
487148.930214492 |
486662.254756805 |
481543.99053084 |
483836.823881043 |
626004.751152955 |
564451.873526603 |
618953.296572339 |
582361.538688143 |
628994.438993132 |
642485.660413251 |
244853.340038159 |
300127.98153106 |
309727.230396314 |
222372.537462234 |
321105.711752243 |
325563.552229582 |
184456.282322507 |
186319.587689963 |
189659.780141625 |
184159.921294218 |
193994.470403237 |
191647.187136476 |
335784.026239542 |
351710.508118371 |
351411.85793775 |
POS_3627 |
12.637 |
295.2623 |
Methyl linoleate |
[M+H]+ |
C19H34O2 |
WTTJVINHCBCLGX-NQLNTKRDSA-N |
CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC |
|
|
|
|
0.938 |
428539.460004399 |
451420.421029905 |
470427.619360709 |
469116.285457354 |
476296.44539567 |
477936.834703268 |
149320.516930919 |
177807.028991905 |
167262.209234804 |
165315.56527228 |
185929.164726296 |
174350.64956619 |
194655.742778578 |
197927.57101121 |
199379.578116381 |
200603.365744237 |
203963.90668253 |
206159.878855587 |
1405274.09229368 |
1456296.24382843 |
1445535.51254486 |
1470212.11374551 |
1475755.8309526 |
1502085.64904149 |
626652.083336438 |
626644.796821452 |
615291.504485269 |
POS_366 |
5.377 |
128.10538 |
N-Cyclohexylformamide |
[M+H]+ |
C7H13NO |
SWGXDLRCJNEEGZ-UHFFFAOYSA-N |
OC=NC1CCCCC1 |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Carboxylic acid derivatives |
|
0.789 |
52154.0187598451 |
52611.9719165039 |
79824.0279024883 |
51625.1579480817 |
48938.7945905786 |
50790.5763937993 |
35294.8646786955 |
30900.1259962017 |
32820.4730058631 |
35732.0505148203 |
31396.052017296 |
28887.8271201233 |
45616.1648240208 |
38403.2774096272 |
43519.3685175849 |
41712.9562791749 |
61408.5356520542 |
41906.2480778322 |
44279.3421593445 |
40652.5887138783 |
43576.3202570676 |
39991.8825374965 |
66098.1674606203 |
44843.1911350872 |
44161.0419986615 |
44656.0669413523 |
44654.4054522812 |
POS_3672 |
4.214 |
298.09796 |
5'-Deoxy-5'-methylthioadenosine |
[M+H]+ |
C11H15N5O3S |
WUUGFSXJNOTRMR-IOSLPCCCSA-N |
CSCC1OC(C(O)C1O)[N]2C=NC3=C2N=CN=C3N |
Nucleosides, nucleotides, and analogues |
5'-deoxyribonucleosides |
5'-deoxy-5'-thionucleosides |
C00170 |
0.882 |
37931.818945395 |
36589.6991336655 |
33862.9620473376 |
37811.8105882598 |
37764.5933255773 |
39653.8748957488 |
189892.197822191 |
190175.306238347 |
190021.958247049 |
191810.461851171 |
200475.318707958 |
203814.899974335 |
1164001.13705554 |
1175027.60753116 |
1166497.97476096 |
1166178.29156004 |
1160290.91908124 |
1190829.82755377 |
709273.414304512 |
709243.527261334 |
721522.987862854 |
735517.44859399 |
716541.273929787 |
744266.695923897 |
471023.597103981 |
473026.608385947 |
473021.050778211 |
POS_3677 |
11.938 |
298.27029 |
Palmitoleoyl Ethanolamide |
[M+H]+ |
C18H35NO2 |
WFRLANWAASSSFV-FPLPWBNLSA-N |
CCCCCC\\C=C/CCCCCCCC(=O)NCCO |
Organic nitrogen compounds |
Organonitrogen compounds |
Amines |
|
0.706 |
27335.4473844641 |
23732.3169386724 |
25278.594586203 |
20710.1063434757 |
31960.0431439128 |
22455.4140900935 |
60367.4178180251 |
48767.1949633462 |
51667.5619585545 |
56375.0115817402 |
68981.0166123996 |
59733.9559281304 |
98738.4909281473 |
82292.8306678013 |
101176.348941601 |
91182.7326861885 |
68791.1527733681 |
73734.1150086131 |
140644.015081939 |
132771.768113162 |
131634.847338791 |
131715.903028949 |
125653.681285982 |
144422.073494907 |
74312.9999011169 |
68097.7334975169 |
76302.5686904127 |
POS_3697 |
12.883 |
299.2012 |
Norethindrone |
[M+H]+ |
C20H26O2 |
VIKNJXKGJWUCNN-XGXHKTLJSA-N |
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Estrane steroids |
C05028 |
0.722 |
989.386133935754 |
365.716532529426 |
368.01767027717 |
715.118077926854 |
258.941260623857 |
310.005141236285 |
4544.71227059912 |
6768.95360227348 |
13847.2673029687 |
11742.722077764 |
7744.07187915056 |
3935.21332531825 |
67094.4888639033 |
79470.7528420781 |
73312.5402980575 |
75735.0944201111 |
60506.6618612187 |
70041.0588374357 |
10550.0270171494 |
14888.917590583 |
12092.4481655665 |
14180.8559240403 |
12835.9859508077 |
8946.22822490338 |
28806.9798244066 |
27400.8467486687 |
28797.4106946042 |
POS_3717 |
11.162 |
300.23038 |
Dehydroabietamide |
[M+H]+ |
C20H29NO |
AKKQGFKWEDCWJK-UHFFFAOYSA-N |
CC(C)C1=CC=C2C(=C1)CCC3C(C)(CCCC23C)C(O)=N |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.771 |
732218.606670705 |
742766.807265878 |
706701.231620711 |
769729.448496326 |
768908.805714339 |
778557.061237524 |
421904.06670693 |
431282.030202347 |
442394.745090195 |
425921.195343173 |
433170.724748419 |
435693.393478629 |
169240.859642218 |
174894.906936936 |
256413.484012999 |
258419.744020568 |
177889.847650381 |
165595.080128328 |
502045.213740952 |
534034.807889663 |
530821.945159566 |
518310.742574075 |
518207.698620499 |
524955.301824543 |
466456.336231736 |
453814.838358902 |
466448.962554287 |
POS_372 |
12.865 |
129.07014 |
Naphthalene |
[M+H]+ |
C10H8 |
UFWIBTONFRDIAS-UHFFFAOYSA-N |
C1=CC2=CC=CC=C2C=C1 |
Benzenoids |
Naphthalenes |
|
C00829 |
0.786 |
542.58602482773 |
629.753843542814 |
395.062661701864 |
2073.23013181265 |
674.975161836574 |
1574.92286886839 |
1686.9329504844 |
3488.08888404259 |
1125.57842881665 |
847.648625153088 |
9684.31784312507 |
933.785631433721 |
49335.2743442027 |
66725.9259201779 |
58343.0858581225 |
64360.4585169627 |
61094.5930725931 |
59893.6477805377 |
9758.78524183311 |
12154.1838483125 |
10542.5946691546 |
10098.7704223659 |
10551.2291768135 |
11710.8753413118 |
22370.3889042757 |
19780.2387501274 |
22368.0189797788 |
POS_3720 |
11.689 |
300.28806 |
Sphingosine |
[M+H]+ |
C18H37NO2 |
WWUZIQQURGPMPG-KRWOKUGFSA-N |
CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO |
Organic nitrogen compounds |
Organonitrogen compounds |
Amines |
|
0.701 |
33841.2806927471 |
36044.7511045231 |
44674.0441102777 |
32086.9300041588 |
30702.667683642 |
31275.8507099556 |
26947.3954633088 |
23750.2343432258 |
25273.5750181209 |
24022.8370982312 |
24210.4932353338 |
24321.387551468 |
108777.585428865 |
101712.204342877 |
113785.5263914 |
105968.266170062 |
112214.306567914 |
102355.954222907 |
58468.8028070588 |
58742.2533359079 |
61762.8919950351 |
55358.1501252642 |
66921.9672170538 |
60865.5582173075 |
48465.0249232682 |
50174.8965233568 |
48563.0153645641 |
POS_3747 |
9.118 |
301.21313 |
Grandiflorenic Acid |
[M+H]+ |
C20H28O2 |
RJIPNPHMQGDUBW-LGEIONFXSA-N |
CC1(CCCC2(C)C1CCC34CC(CC=C23)C(=C)C4)C(O)=O |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.761 |
3406.19563060592 |
2782.08369893968 |
3846.8408727448 |
2601.50976344273 |
3756.99015359388 |
2120.69800244532 |
40397.8078651626 |
42874.186601055 |
36173.4520641698 |
41140.8012046109 |
42040.9256396155 |
43728.1998202199 |
9207.48992406705 |
8891.50781675151 |
10891.5500752555 |
8279.84022011271 |
10065.8607523659 |
9185.99057489763 |
10494.9089792674 |
11249.7131008132 |
11169.5915341993 |
11528.1843895457 |
11053.665658966 |
10997.6022258127 |
18124.2049741471 |
17870.5406179845 |
17870.6802726702 |
POS_375 |
0.609 |
130.04938 |
DL-Pyroglutamic acid |
[M+H]+ |
C5H7NO3 |
ODHCTXKNWHHXJC-UHFFFAOYSA-N |
OC(=O)C1CCC(=O)N1 |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
C02237 |
0.866 |
190385.520889958 |
182938.634697797 |
181021.053018578 |
194200.911270519 |
207690.795030072 |
200490.34690536 |
1052982.30383462 |
1027298.73690373 |
1078639.01876376 |
1074007.51556647 |
1055279.70648705 |
1073119.96449664 |
1635548.43305152 |
1629362.96948047 |
1574426.06775288 |
1687397.05860874 |
1577848.29032768 |
1681607.91531559 |
1100920.02599066 |
1109440.83078413 |
1145537.80310609 |
1155077.31658328 |
1103260.15236033 |
1114388.27410029 |
1032491.90138221 |
1032491.49924664 |
1035524.19818367 |
POS_376 |
4.336 |
130.06287 |
Indole-3-carbinol |
[M+H-H2O]+ |
C9H9NO |
IVYPNXXAYMYVSP-UHFFFAOYSA-N |
OCC1=C[NH]C2=C1C=CC=C2 |
Organoheterocyclic compounds |
Indoles and derivatives |
Indoles |
|
0.79 |
1905.18634104524 |
1717.59633539536 |
3498.39637569412 |
2470.6592803187 |
1972.92599773013 |
2088.05589802053 |
29464.0473949743 |
4288.23045374605 |
6635.98521466307 |
24416.6116787921 |
1689.85122890959 |
1496.46179200852 |
68717.7405531263 |
67580.3168050601 |
69602.1317234426 |
69452.4407832135 |
70735.4000543288 |
73998.9348186024 |
4198.32258331804 |
4131.40781286062 |
4989.03103906649 |
4826.98901016424 |
5064.4837879171 |
3447.10831966322 |
23384.4957977329 |
21650.2060678933 |
23386.2449165961 |
POS_3769 |
11.033 |
302.30319 |
2-Aminooctadecane-1,3-diol |
[M+H]+ |
C18H39NO2 |
OTKJDMGTUTTYMP-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCC(O)C(N)CO |
Organic nitrogen compounds |
Organonitrogen compounds |
Amines |
|
0.838 |
34263.9526691374 |
37147.3138852106 |
31769.8827149463 |
34290.9198213819 |
32265.1962199734 |
36576.9423768586 |
3371.88551858603 |
2426.97600148249 |
2802.70246243793 |
2713.29818867161 |
2834.50622838369 |
2458.47348909473 |
23204.4769174409 |
22774.1144242762 |
24774.70588039 |
25152.2045730332 |
23071.8633006637 |
25170.5606727868 |
35416.6473753125 |
37786.6397847585 |
39090.1428245825 |
42683.7144313377 |
37452.0606588856 |
39428.7629617003 |
29038.8634323807 |
27946.8658059663 |
28405.9999856218 |
POS_3780 |
3.204 |
303.04926 |
Herbacetin |
[M+H]+ |
C15H10O7 |
ZDOTZEDNGNPOEW-UHFFFAOYSA-N |
OC1=CC=C(C=C1)C2=C(O)C(=O)C3=C(O2)C(=C(O)C=C3O)O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavones |
C02806 |
0.817 |
3692.49111806637 |
610.490850290637 |
2213.16797951791 |
2255.38496386507 |
3527.19265476205 |
3572.87105014049 |
94971.8367849803 |
100364.981614623 |
115888.077102247 |
108659.921997244 |
90581.076811042 |
77262.9941389949 |
1743.40030586099 |
1520.31225124515 |
990.498006104129 |
940.429942059616 |
2675.87495717593 |
975.821484042327 |
46404.5525994231 |
48862.4495475818 |
38357.265226216 |
52696.897737525 |
19415.0339867188 |
53755.032146345 |
19398.7249022902 |
19846.504543052 |
20179.2695916034 |
POS_3784 |
6.469 |
303.08575 |
5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one |
[M+H]+ |
C16H14O6 |
AIONOLUJZLIMTK-UHFFFAOYSA-N |
COC1=C(O)C=C(C=C1)C2CC(=O)C3=C(O)C=C(O)C=C3O2 |
Phenylpropanoids and polyketides |
Flavonoids |
O-methylated flavonoids |
|
0.765 |
5302.53802217578 |
5134.50861108204 |
6036.54282765792 |
6065.98572145102 |
6159.36766678179 |
6190.52121360137 |
1198.13443990739 |
1344.15173301214 |
1631.47793383118 |
1384.21737977891 |
873.243903203069 |
917.521596912296 |
18392.1371322019 |
16568.8493616153 |
17651.1144340739 |
12995.3331097201 |
19803.9985070302 |
16251.8694100746 |
2931.94113875213 |
4351.47706662396 |
3981.80875872065 |
4035.66889319379 |
3654.57137055635 |
4223.06691669004 |
6235.55263114379 |
5752.39647977259 |
5844.54936143412 |
POS_3794 |
11.228 |
303.25082 |
2-Monomyristin |
[M+H]+ |
C17H34O4 |
TVIMZSOUQXNWHO-UHFFFAOYSA-N |
CCCCCCCCCCCCCC(=O)OC(CO)CO |
Lipids and lipid-like molecules |
Glycerolipids |
Monoradylglycerols |
|
0.742 |
30111.3946585273 |
31550.3002062224 |
30915.4874121638 |
31012.9647033575 |
28469.1566636161 |
29177.0869508895 |
22217.8170527536 |
16190.2606207336 |
22261.3139438139 |
21419.7995656203 |
20275.7727375671 |
19170.5070973294 |
21562.6396506964 |
23704.9143124848 |
22894.6160635243 |
29364.4095019607 |
24500.1940223941 |
26550.5252535038 |
33702.9332181575 |
30630.3194934762 |
33096.7006868237 |
32774.5239107992 |
36562.6704164775 |
35239.0634533354 |
23228.74333366 |
24370.949449732 |
24295.6624142135 |
POS_380 |
0.798 |
130.09511 |
Pipecolic acid |
[M+H]+ |
C6H11NO2 |
HXEACLLIILLPRG-UHFFFAOYSA-N |
OC(=O)C1CCCCN1 |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
C00408 |
0.804 |
37451.5016352866 |
37151.4614825527 |
31601.3380555874 |
40005.9034612359 |
40943.2059359283 |
42870.485129518 |
151026.573739127 |
132220.310000568 |
193821.978931451 |
141835.085990531 |
191103.480904737 |
195718.881748897 |
279948.925491817 |
238210.014585928 |
243448.481468757 |
271821.264170554 |
262082.361118343 |
273632.484516436 |
109451.971482801 |
101029.279133227 |
100744.338280906 |
83217.6082422369 |
68555.4336345429 |
119057.46077734 |
143521.95301468 |
139425.779278624 |
144367.464753454 |
POS_3805 |
11.898 |
304.25888 |
Fenpropimorph |
[M+H]+ |
C20H33NO |
RYAUSSKQMZRMAI-ALOPSCKCSA-N |
CC(CN1CC(C)OC(C)C1)CC2=CC=C(C=C2)C(C)(C)C |
Benzenoids |
Benzene and substituted derivatives |
Phenylpropanes |
|
0.853 |
26896492.0642251 |
28059334.4639205 |
26342821.1088113 |
28656208.4849558 |
27677324.2203404 |
28106230.0246531 |
20336037.5592993 |
21024141.3296809 |
21414259.7240351 |
21273342.2068048 |
20794891.9489215 |
21355106.2076463 |
24268941.2966958 |
25641706.6726984 |
24045527.5606109 |
23763504.4818191 |
23536330.887153 |
23272073.289841 |
25931117.1350356 |
27586734.3950522 |
25297396.9071017 |
26744032.8104802 |
24302315.2603216 |
25303501.2466532 |
26313222.522935 |
25042444.8935425 |
26312987.0339267 |
POS_3812 |
9.47 |
304.297 |
Benzododecinium |
[M]+ |
C21H38N |
CYDRXTMLKJDRQH-UHFFFAOYSA-N |
CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 |
Benzenoids |
Benzene and substituted derivatives |
Phenylmethylamines |
|
0.754 |
21462.2410089002 |
20192.1664243541 |
21089.8058078354 |
20082.8556329382 |
20547.7670443862 |
21522.8818025747 |
48814.4122467848 |
50400.938867519 |
49490.5202450677 |
49610.2299051321 |
51259.3397152081 |
49644.3702553238 |
29795.035679811 |
29400.9300526466 |
29416.1672395348 |
29573.4735278186 |
31267.1435335005 |
30890.9380416319 |
15276.3816406842 |
15720.846352704 |
16099.2981781444 |
17129.830343217 |
16715.4906225407 |
16321.6698162092 |
29018.5019730077 |
28063.879074867 |
29022.2750955254 |
POS_3815 |
4.808 |
305.06415 |
Taxifolin |
[M+H]+ |
C15H12O7 |
CXQWRCVTCMQVQX-LSDHHAIUSA-N |
O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(O)C=C3)O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavans |
|
0.761 |
5978.35167167008 |
6276.00417233371 |
6636.95487299695 |
6350.95246718427 |
6875.32709923759 |
7637.61151185476 |
15435.6961188244 |
15656.9772986615 |
14484.1913537012 |
16236.5661890713 |
15318.6578050165 |
16682.2195760573 |
7971.98763244713 |
9303.93685203903 |
9840.52503655943 |
8150.63235042583 |
8642.6079188424 |
8958.02954308337 |
22730.1628855225 |
22734.2561148002 |
23698.0458496339 |
23855.4385397927 |
24058.791303486 |
25161.6775535188 |
10786.3903318516 |
10786.7774339231 |
10869.2473950288 |
POS_382 |
1.055 |
130.09673 |
(S)-2-(Pyrrolidin-2-yl)acetic acid |
[M+H]+ |
C6H11NO2 |
ADSALMJPJUKESW-YFKPBYRVSA-N |
OC(=O)CC1CCCN1 |
Organoheterocyclic compounds |
Pyrrolidines |
|
|
0.755 |
16998.1255988265 |
18851.1826573636 |
14767.0197980939 |
16165.9599833219 |
18836.5978025154 |
18521.0987720107 |
279695.966177086 |
270085.253456591 |
280920.716301295 |
283397.494462274 |
288319.54349621 |
293482.018868325 |
646326.053472578 |
646227.0651877 |
703208.33505943 |
672467.187031549 |
678405.592812137 |
701507.60843725 |
108285.161214929 |
101799.6398841 |
105880.435385007 |
108684.448320683 |
101257.853418201 |
112976.697758894 |
290040.729115532 |
281712.805153843 |
287669.999899459 |
POS_3832 |
9.021 |
305.24597 |
13-Hydroxy-7,14-labdadien-6-one |
[M+H]+ |
C20H32O2 |
SGKBPTZDIUXCMW-LWCVALJOSA-N |
CC1=CC(=O)C2C(C)(C)CCCC2(C)C1CCC(C)(O)C=C |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.727 |
1797.30255378501 |
1566.53577076704 |
1570.81103457524 |
1000.68612730087 |
725.612184816432 |
815.802338186716 |
52115.1941019393 |
48938.7795610442 |
57154.0360266655 |
51016.5412413603 |
52117.2460722472 |
65909.0633386455 |
3482.82399212937 |
1546.82526095397 |
1759.15151669392 |
3976.85708236294 |
1645.92640058817 |
4567.8755853926 |
3549.49545984319 |
2811.25410702813 |
3216.46882936172 |
2439.53490556472 |
1985.89958589852 |
1306.77901237405 |
14405.9999995962 |
14394.1161548355 |
14425.3318375512 |
POS_3853 |
12.841 |
306.27771 |
Cyclic cmp |
[M+H]+ |
C9H12N3O7P |
WCPTXJJVVDAEMW-XVFCMESISA-N |
NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H]3CO[P](O)(=O)O[C@H]3[C@H]2O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.906 |
120824.481264723 |
239669.461116543 |
227876.188771259 |
237554.969195169 |
213300.879778831 |
237493.159876416 |
61770.3216157302 |
12906.8786277752 |
15465.7269784101 |
10196.5098586538 |
18971.0991154324 |
10521.4626590664 |
121456.641771537 |
83644.5426074364 |
89976.7516313374 |
95017.5005137384 |
85940.8378844983 |
96171.4243424425 |
120247.405080266 |
89159.7467052969 |
89801.1012894789 |
93476.3373719893 |
99778.6395864596 |
97826.7143534112 |
8723.16332926777 |
11281.2435428171 |
8607.38806249024 |
POS_3871 |
4.367 |
307.17624 |
Feruloyl agmatine |
[M+H]+ |
C15H22N4O3 |
UBMDAKWARMURDL-UHFFFAOYSA-N |
COC1=CC(=CC=C1O)C=CC(=O)NCCCCNC(N)=N |
Benzenoids |
Phenols |
Methoxyphenols |
|
0.869 |
348451.790107923 |
374994.098552825 |
376609.575240247 |
290771.326816624 |
282101.327158354 |
314469.346899415 |
595615.604028033 |
568418.069842881 |
601084.181411048 |
593866.187934484 |
597821.949417723 |
636346.117168852 |
124649.248653937 |
127619.036734561 |
125793.301908593 |
120363.05292902 |
128975.447505472 |
126268.487321709 |
122196.61703781 |
132543.986968908 |
130083.928167009 |
133465.387629978 |
131298.888076579 |
136983.577032988 |
298078.690311819 |
290767.905095449 |
295897.999911571 |
POS_3889 |
10.834 |
307.23325 |
(6E)-Heptadeca-6,16-diene-1,2,4-triol |
[M+Na]+ |
C17H32O3 |
XGZOTDFONIAWEC-VAWYXSNFSA-N |
OCC(O)CC(O)C\\C=C\\CCCCCCCCC=C |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty alcohols |
|
0.72 |
20835.371475877 |
18829.3483533028 |
22517.0845082687 |
22393.0220602184 |
18575.1064284985 |
20342.0202456496 |
27594.7171676355 |
26745.8324446265 |
27488.0672978089 |
27275.79119934 |
25671.763621903 |
28330.1920788851 |
25183.3658794739 |
25761.9535064654 |
25441.8612659855 |
26140.3742066433 |
17440.6476176877 |
23711.8140106294 |
32964.2619493501 |
40797.5600395719 |
39508.6385228748 |
40060.7851275777 |
44713.8601027253 |
40352.6459588394 |
26714.4154436257 |
26714.4275766616 |
25809.1388342137 |
POS_3891 |
9.204 |
307.24753 |
Linolenic acid ethyl ester |
[M+H]+ |
C20H34O2 |
JYYFMIOPGOFNPK-XSHSMGBESA-N |
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC |
|
|
|
|
0.745 |
36857.2227154496 |
40517.4566609067 |
60432.7528370544 |
41478.5558310222 |
41022.6611923407 |
35568.4791720272 |
27353.3718276027 |
27897.0188572184 |
40044.5688544486 |
27030.7532138923 |
40159.8184904057 |
40787.8550220363 |
36441.1997855509 |
33966.5794709801 |
28899.1869406832 |
31326.3409685052 |
58404.9116280357 |
32836.9133699202 |
43532.2289994598 |
44423.8935436426 |
40682.3385172643 |
29860.2501835456 |
47147.7153559175 |
39623.2928269161 |
38610.8496871918 |
42408.5622295459 |
38613.2415382164 |
POS_3903 |
4.877 |
308.08755 |
L-Glutathione (reduced form) |
[M+H]+ |
C10H17N3O6S |
RWSXRVCMGQZWBV-WDSKDSINSA-N |
NC(CCC(O)=NC(CS)C(O)=NCC(O)=O)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.918 |
4459.8005885227 |
4812.47127953504 |
4411.36716063447 |
4611.91820430167 |
4868.81488459138 |
4908.68587168603 |
234950.152748044 |
241422.000750155 |
243575.749375954 |
246916.47428514 |
261182.412803624 |
267614.510931628 |
8688.98735044147 |
9213.06348781471 |
8741.36640174385 |
7811.45334047506 |
9348.65101424993 |
7932.11969576856 |
4309.11403415725 |
4765.1851526301 |
4430.61370812569 |
5187.80893766984 |
5323.54023033707 |
4803.2395437914 |
53900.6233784151 |
53410.9232362064 |
53900.0253512658 |
POS_3920 |
2.73 |
309.0929 |
Salicin |
[M+H]+ |
C13H18O7 |
NGFMICBWJRZIBI-UJPOAAIJSA-N |
OCC1OC(OC2=C(CO)C=CC=C2)C(O)C(O)C1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
C01451 |
0.706 |
13029.0339522602 |
13243.9336182603 |
13326.6392498928 |
13500.2230902824 |
12508.8293558812 |
12662.2082842965 |
726.150352803688 |
1078.25023364698 |
1243.90351706506 |
992.374816115203 |
1353.83594937336 |
694.777895198919 |
4587.57869678499 |
5331.70300779729 |
4417.81445423401 |
4411.62854725652 |
2722.89200897056 |
5209.76104392051 |
3858.45511632131 |
3642.90172185169 |
4965.64185886573 |
4374.12025675678 |
3787.74045521529 |
4556.48575636261 |
4470.72415423068 |
4474.95510944433 |
4566.27081538822 |
POS_3932 |
9.072 |
309.2041 |
Albocycline |
[M+H]+ |
C18H28O4 |
BYWWNDLILWPPJP-REXWONOSSA-N |
COC1C=CC(C)(O)C=CC(=O)OC(C)C(C)CCC=C1C |
Phenylpropanoids and polyketides |
Macrolides and analogues |
|
|
0.775 |
26987.6683783591 |
29261.074265987 |
27193.2117723611 |
28733.7970021852 |
28767.5437337562 |
31644.6855348203 |
113543.471389685 |
114252.196005382 |
114360.724131889 |
115150.19071054 |
110201.041108046 |
123633.753391951 |
15662.8271983405 |
16872.5103035559 |
16955.3958431089 |
16448.4565207318 |
17854.3210671152 |
18574.8867966477 |
13085.9479088134 |
14797.0684158197 |
11353.5713074044 |
10405.8395367203 |
11067.7113780899 |
14073.2801962604 |
41490.7756761526 |
40293.1457003328 |
41560.4150117567 |
POS_397 |
0.782 |
131.11635 |
N-Acetylputrescine |
[M+H]+ |
C6H14N2O |
KLZGKIDSEJWEDW-UHFFFAOYSA-N |
CC(=O)NCCCCN |
Organic acids and derivatives |
Carboximidic acids and derivatives |
Carboximidic acids |
C02714 |
0.713 |
86093.1334928866 |
103316.674933784 |
94615.5741810278 |
119256.358854845 |
87553.3369648928 |
111239.112667537 |
14060.5768986594 |
17753.2358879507 |
15469.0001888973 |
14112.5189089218 |
19062.1789514924 |
14419.4863637622 |
17006.1574967102 |
13844.216715024 |
28874.5172731623 |
15728.155080888 |
11330.0224737089 |
11349.9283947902 |
16568.9060101934 |
12740.9456589002 |
14785.8210604708 |
17077.1850488014 |
9284.08905342189 |
10665.7032269291 |
26932.1282122846 |
26921.8914193066 |
29666.5881787199 |
POS_3985 |
0.806 |
311.13474 |
gamma-Glutamyltyrosine |
[M+H]+ |
C14H18N2O6 |
VVLXCWVSSLFQDS-QWRGUYRKSA-N |
NC(CCC(O)=NC(CC1=CC=C(O)C=C1)C(O)=O)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.706 |
4517.64679332656 |
2199.25075170497 |
4874.27895028147 |
2352.66054003543 |
3814.41884550742 |
4652.28197881129 |
4091.45150205313 |
3899.05219114775 |
2748.83142054735 |
2717.05846235087 |
2586.39902243946 |
2796.17392617324 |
8706.81315869544 |
9712.75967332904 |
9438.10909145142 |
9747.16452463504 |
54390.776513716 |
7989.68294736732 |
2458.69795332982 |
3446.06490051086 |
2947.05980896339 |
3233.4639168805 |
8010.68477589647 |
2852.22276783347 |
4483.78756928301 |
5012.10575069853 |
4489.76873251409 |
POS_3999 |
12.241 |
311.23611 |
3-(10-Phenyldecyl)Phenol |
[M+H]+ |
C22H30O |
RZNASAROZKRKEJ-UHFFFAOYSA-N |
OC1=CC=CC(=C1)CCCCCCCCCCC=2C=CC=CC2 |
|
|
|
|
0.853 |
10348.9448859986 |
8417.51497299932 |
9092.51970240267 |
9063.26762752712 |
9523.47357661921 |
8922.62138935123 |
245736.219267955 |
239075.365702984 |
240771.394520965 |
250905.647638966 |
251907.408293195 |
252741.96497508 |
53165.5307607555 |
46975.3146319837 |
52581.201329282 |
48829.5677822063 |
54380.2051479933 |
64324.1415882402 |
34229.9530452335 |
31772.509104629 |
40723.0883690303 |
36485.8620116305 |
37130.7584688894 |
37531.3741615033 |
87907.0480313679 |
87905.2853644362 |
90705.1806701852 |
POS_4006 |
13.243 |
311.25702 |
Avocadene 2-acetate |
[M-H2O+H]+ |
C19H36O4 |
LUIGTZGBXWZJAX-UHFFFAOYSA-N |
CC(=O)OC(CO)CC(O)CCCCCCCCCCCC=C |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty alcohols |
|
0.797 |
113653.283654446 |
77902.7093868776 |
80660.6500750238 |
121199.521144096 |
79811.5972102447 |
90379.8754678108 |
358008.394276814 |
257830.734792828 |
262205.609307124 |
263413.027603397 |
268171.981642226 |
278340.366901887 |
112595.706109364 |
161458.155277341 |
163080.783426679 |
158200.732833801 |
102262.173877391 |
154503.857305745 |
124333.18416053 |
187642.326898157 |
134315.715942517 |
147220.002866806 |
144375.660709846 |
172516.764057972 |
61658.9999207515 |
58490.9179425255 |
64513.801077902 |
POS_401 |
1.195 |
132.1004 |
Leucine |
[M+H]+ |
C6H13NO2 |
ROHFNLRQFUQHCH-YFKPBYRVSA-N |
CC(C)CC(N)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
C00123 |
0.936 |
86305.8207038 |
53851.9463738092 |
79721.3099387842 |
94811.6352451308 |
94557.4458443133 |
101204.294030416 |
106270.252057466 |
94904.8558060626 |
100003.794197186 |
99714.479605242 |
101520.445809525 |
108903.745801796 |
453351.904055667 |
444790.997784766 |
437220.836225073 |
467047.167422047 |
384722.494874399 |
459881.928331358 |
269091.501833632 |
278015.482853957 |
287719.499097183 |
296766.629285273 |
254354.344544265 |
312330.619830978 |
220877.363013045 |
211989.050236998 |
215535.999881777 |
POS_4045 |
5.064 |
313.06876 |
Aflatoxin B1 |
[M+H]+ |
C17H12O6 |
OQIQSTLJSLGHID-WNWIJWBNSA-N |
COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1 |
Phenylpropanoids and polyketides |
Coumarins and derivatives |
Furanocoumarins |
|
0.815 |
920.665778183198 |
613.784686911645 |
728.76521861753 |
387.305678916956 |
459.880328978466 |
373.938487070862 |
66236.4777637746 |
64295.5832293491 |
66998.6498616122 |
69205.2859518712 |
75108.2471325377 |
77630.6148736795 |
5045.52833452101 |
4545.33449586371 |
4916.55932303422 |
4970.6950175433 |
5053.73775024953 |
5004.77399420025 |
2036.3357281962 |
2191.57895210728 |
2083.39312271239 |
2028.33097309262 |
2395.32957288779 |
1953.80673244798 |
24464.0666142446 |
24464.6707786034 |
24312.7420459844 |
POS_4047 |
3.668 |
313.07812 |
5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid |
[M+H]+ |
C14H11F3N2O3 |
JSXNJGKWSWRIGA-UHFFFAOYSA-N |
CC1=C(NC2=NC=C(O)C=C2C(O)=O)C=CC=C1C(F)(F)F |
Benzenoids |
Benzene and substituted derivatives |
Trifluoromethylbenzenes |
|
0.789 |
1234.90599057793 |
2756.07052570735 |
2599.54354698889 |
2961.5348540834 |
2281.52213030716 |
3044.77548132356 |
102869.031519487 |
98729.3070286261 |
97807.3724889145 |
99420.6106017924 |
99984.5064496742 |
101570.114031371 |
14971.5813052713 |
15549.843478647 |
14496.3656035359 |
16185.7716939761 |
16064.0089847368 |
13301.1640801477 |
153062.701093254 |
144435.917831615 |
150342.260585586 |
154440.194747596 |
149452.133076274 |
154475.067924761 |
60613.6248236468 |
60612.8709966252 |
61631.0386261369 |
POS_4049 |
4.616 |
313.11826 |
Norclozapine |
[M+H]+ |
C17H17ClN4 |
HESZUPIXRNZIOI-UHFFFAOYSA-N |
ClC1=CC2=C(C=C1)N=C3C=CC=CC3=C(N2)N4CCNCC4 |
Organoheterocyclic compounds |
Benzodiazepines |
Dibenzodiazepines |
|
0.75 |
10570.0928159765 |
8658.63962342371 |
9550.08029342583 |
8263.52030195157 |
10704.7978256651 |
8683.85706240301 |
15352.0879015839 |
15922.4287096538 |
16692.327218627 |
16777.1685592029 |
16500.9126413545 |
16144.5238128038 |
9283.74873425748 |
8953.1276535026 |
9686.55662619633 |
10563.1094046177 |
9677.96600167256 |
9391.12485750513 |
5796.22710894995 |
5538.68214845655 |
5069.73002798555 |
7400.36003047611 |
5529.21869759636 |
5849.2921459159 |
10123.1615140979 |
10092.6283133003 |
10446.1967608577 |
POS_405 |
4.311 |
133.06462 |
Cinnamaldehyde |
[M+H]+ |
C9H8O |
KJPRLNWUNMBNBZ-QPJJXVBHSA-N |
O=CC=CC1=CC=CC=C1 |
Phenylpropanoids and polyketides |
Cinnamaldehydes |
|
C00903 |
0.812 |
51275.2594909828 |
51937.1174974464 |
51726.4054987365 |
54807.1938368653 |
55295.3240155833 |
52317.2207885802 |
59574.6415739773 |
58508.4394006849 |
63262.4168762145 |
64820.4178040312 |
68240.0071268413 |
69991.576300375 |
13752.7934482839 |
8898.35449762252 |
12007.1307091923 |
12431.2249209154 |
8836.00592302765 |
10680.8585972738 |
10011.6836784727 |
8491.75384676258 |
4452.08985920929 |
8548.31296693214 |
8908.43234580531 |
8857.28131101921 |
31426.5910385583 |
32925.2477790076 |
31728.8379441793 |
POS_4059 |
8.947 |
313.23459 |
Dihydroxyoctadecadienoic acid |
[M+H]+ |
C18H32O4 |
YJNRBSIIJBOEIF-FZIQOSRTSA-N |
CCCCCCCCCCCCCC=CC(O)=C(O)C(O)=O |
Lipids and lipid-like molecules |
Fatty Acyls |
Lineolic acids and derivatives |
|
0.718 |
16828.6504977998 |
15906.3049196504 |
16599.7091459628 |
16239.3896400466 |
17198.9960772187 |
16239.4096885271 |
14362.2137394828 |
13650.5993320885 |
14995.1909304589 |
15755.6270092142 |
14006.6821209166 |
16970.8441027735 |
17153.2482574768 |
13344.148197737 |
17999.8727620194 |
18193.9684001753 |
17562.3129373191 |
17041.9469706979 |
9361.35855270784 |
8321.72712829232 |
9126.3050674824 |
9374.02501908695 |
9192.92376220174 |
9345.70689426642 |
13248.8655129154 |
13249.1532692033 |
13103.6641876566 |
POS_4067 |
11.66 |
313.272 |
2,4-Dihydroxyheptadecyl acetate |
[M-H2O+H]+ |
C19H38O4 |
ZBVKFVTUHVIICH-UHFFFAOYSA-N |
CCCCCCCCCCCCCC(O)CC(O)COC(C)=O |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty alcohols |
|
0.785 |
3972110.78095754 |
685036.3421165 |
944963.329085686 |
362815.436639055 |
999140.512117509 |
121813.910472173 |
1437599.66364419 |
360782.945092839 |
438613.7870445 |
417614.857378349 |
329661.869141882 |
478708.945394464 |
1338814.25627047 |
247799.070868792 |
324274.605918755 |
178754.875859825 |
475826.064197741 |
578714.988435706 |
950307.192262189 |
2095441.52553875 |
1723519.14363836 |
2126952.69989286 |
266425.072623336 |
2095446.68446235 |
39534.9561848705 |
199697.97602783 |
200137.822535707 |
POS_4119 |
10.492 |
315.19122 |
Pergolide |
[M+H]+ |
C19H26N2S |
YEHCICAEULNIGD-MZMPZRCHSA-N |
CCCN1CC(CSC)CC2C1CC3=C[NH]C4=CC=CC2=C34 |
Organoheterocyclic compounds |
Quinolines and derivatives |
Indoloquinolines |
C07425 |
0.725 |
34326.8103382158 |
33960.998288135 |
38291.2773060427 |
40174.1808704497 |
35112.062004868 |
36396.1421812819 |
65513.4653036474 |
63061.8690527782 |
59215.7199380278 |
61170.4606767562 |
56819.2976585288 |
60468.199571029 |
74258.3252812312 |
75300.9001401741 |
77343.6110631894 |
81204.3909784524 |
73268.4926107418 |
74568.8344647637 |
32443.0109339432 |
33000.2539814957 |
32844.5006931436 |
33805.4733474188 |
33394.4959360545 |
34530.8147546694 |
54857.9628160716 |
54818.0211141552 |
54708.1957347555 |
POS_4121 |
9.15 |
315.1926 |
Kahweol |
[M+H]+ |
C20H26O3 |
JEKMKNDURXDJAD-HWUKTEKMSA-N |
C[C@@]12C=CC3=C(C=CO3)[C@H]1CC[C@@]45C[C@@H](CC[C@@H]24)[C@@](O)(CO)C5 |
Organoheterocyclic compounds |
Naphthofurans |
|
|
0.865 |
1188243.58506585 |
1207142.24535417 |
1232670.23172633 |
1257050.64554407 |
1250568.41943962 |
1242617.16724719 |
2707183.80892462 |
2795835.87575306 |
2612352.33508829 |
2829380.59963372 |
2738064.29754331 |
3088295.67286287 |
2080158.66196772 |
2062919.96981299 |
2096121.04871925 |
2036751.49156275 |
2199710.1974965 |
2175348.52350087 |
1345504.43505816 |
1368118.19010296 |
1369356.6430538 |
1417562.3858934 |
1375303.58315363 |
1415370.0861039 |
1901694.80685189 |
1850094.89925297 |
1901655.27835459 |
POS_4127 |
12.269 |
315.22943 |
Progesterone |
[M+H]+ |
C21H30O2 |
RJKFOVLPORLFTN-LEKSSAKUSA-N |
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Pregnane steroids |
C00410 |
0.738 |
416151.683956021 |
447831.738805982 |
431475.961933048 |
458529.845350947 |
466787.139684425 |
471150.299932725 |
281216.860880268 |
271050.573520807 |
272601.489124183 |
268438.579626106 |
290726.82187487 |
282532.522896028 |
144474.136867622 |
141264.015584682 |
122687.861410722 |
131685.06674555 |
133579.747104973 |
124919.184142634 |
321557.802578954 |
343703.630455275 |
345184.436790005 |
333708.035559007 |
316521.366759176 |
344129.64743228 |
271480.000670469 |
271486.321716228 |
272800.288974281 |
POS_4136 |
7.761 |
316.18774 |
(E)-Piperolein A |
[M+H]+ |
C19H25NO3 |
MIWPBXQTBYPJEF-XBXARRHUSA-N |
O=C(CCCCC=CC1=CC=C2OCOC2=C1)N3CCCCC3 |
Organoheterocyclic compounds |
Benzodioxoles |
|
|
0.769 |
244121.85774075 |
247389.37133729 |
321928.186667331 |
247903.207614804 |
249372.724059935 |
242579.774314828 |
92390.3549872717 |
84084.009925669 |
84020.9509974717 |
75436.1685577221 |
71666.988257853 |
72497.7441535849 |
128678.760187967 |
125221.062489726 |
122884.893623047 |
124784.899954517 |
166053.754469017 |
114914.364890849 |
235452.442647262 |
227708.8124756 |
225668.300250679 |
236361.354879562 |
292787.420661098 |
225245.687094477 |
182547.655097997 |
182549.376051613 |
185755.051610769 |
POS_4155 |
2.325 |
317.11819 |
(1E,4E)-1,5-Bis(4-methoxyphenyl)penta-1,4-dien-3-one |
[M+Na]+ |
C19H18O3 |
IOZVKDXPBWBUKY-LQIBPGRFSA-N |
COC1=CC=C(C=CC(=O)C=CC2=CC=C(OC)C=C2)C=C1 |
Benzenoids |
Phenol ethers |
Anisoles |
|
0.735 |
932.922180180748 |
753.333823234267 |
506.958982706593 |
1226.99021354966 |
1363.0632706178 |
809.380645251284 |
1469.43460248109 |
4731.99024540268 |
4964.1613826522 |
2555.79466460191 |
2721.2417707947 |
2941.66117607926 |
3295.84243783376 |
4444.16419577674 |
97513.5885767907 |
4678.65716962648 |
109164.785011429 |
5681.20087918164 |
918.469440642514 |
1344.3420875349 |
1019.49578119247 |
1489.43418286822 |
1656.31835030786 |
1758.79197818175 |
2697.36260757282 |
2645.49682565527 |
2697.3486717278 |
POS_4168 |
8.501 |
317.20959 |
12-Oxopimara-9(11),15-dien-18-oic acid |
[M+H]+ |
C20H28O3 |
VNOMXNULTAUIDL-UHFFFAOYSA-N |
CC1(CC2CCC3C(C)(CCCC3(C)C2=CC1=O)C(O)=O)C=C |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.84 |
11604.0036426631 |
10579.4629284499 |
11409.5959665164 |
14762.0954073819 |
13190.0256910813 |
8943.25184789605 |
73591.1981162356 |
71447.4653035138 |
74040.0411502164 |
73217.4588807417 |
77241.5064541777 |
84534.098915781 |
6518.66639657179 |
6171.87006772725 |
6824.61560057544 |
6174.9221885904 |
6081.41405797716 |
5810.12302582708 |
3986.18541785832 |
3716.95572121188 |
3855.20002343752 |
3724.66352903753 |
5770.4510867266 |
5512.12053723672 |
21857.2692595539 |
25082.8397210134 |
25077.2309540389 |
POS_4188 |
9.997 |
318.23923 |
Drofenine |
[M+H]+ |
C20H31NO2 |
AGJBLWCLQCKRJP-UHFFFAOYSA-N |
CCN(CC)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2 |
Benzenoids |
Benzene and substituted derivatives |
|
|
0.772 |
141566.324119133 |
142910.320409857 |
121298.476835993 |
133642.031067159 |
128164.470832596 |
143358.192067972 |
173533.955616231 |
184799.601755271 |
188340.746726427 |
181392.225905383 |
194685.185631436 |
71205.2917147586 |
186130.151296328 |
193632.723393972 |
193593.218464027 |
193762.172822095 |
192290.453312523 |
195713.786973522 |
176403.732602314 |
182440.407711658 |
186349.064084541 |
189877.809215099 |
188826.88145121 |
191754.130634812 |
201143.198723369 |
193737.462021766 |
193725.639092185 |
POS_4195 |
8.928 |
318.30011 |
2-Aminooctadecane-1,3,4-triol |
[M+H]+ |
C18H39NO3 |
AERBNCYCJBRYDG-UHFFFAOYSA-N |
CCCCCCCCCCCCCCC(O)C(O)C(N)CO |
Organic nitrogen compounds |
Organonitrogen compounds |
Amines |
|
0.802 |
470169.87465885 |
487205.175354134 |
466389.190506765 |
482756.569655281 |
489804.528748584 |
504065.103552205 |
362767.743984934 |
359067.521463689 |
365536.820643725 |
359844.046279797 |
378322.127216568 |
393478.403090817 |
585339.893088262 |
575007.608819901 |
602249.888676624 |
585018.44765128 |
613681.940109743 |
610155.620815035 |
588991.89925594 |
592626.983766539 |
614898.610392385 |
606643.137997342 |
587466.043990171 |
639581.747344991 |
479070.789383115 |
479679.863161989 |
479679.861261123 |
POS_4196 |
10.689 |
318.30017 |
Phytosphingosine |
[M+H]+ |
C18H39NO3 |
AERBNCYCJBRYDG-KSZLIROESA-N |
CCCCCCCCCCCCCCC(O)C(O)C(N)CO |
Organic nitrogen compounds |
Organonitrogen compounds |
Amines |
C12144 |
0.947 |
148310.762787493 |
150375.090200074 |
150736.601661869 |
151048.889553873 |
152785.67426926 |
142949.912139611 |
38567.9149403879 |
36964.3915806462 |
35487.4929645125 |
33407.5658615575 |
35721.5631202467 |
36354.6977886903 |
242444.246636869 |
254827.140816953 |
256804.763098408 |
253625.028464491 |
259425.185099502 |
255879.430791443 |
554486.544513819 |
556098.533460626 |
553641.50289652 |
580246.238702779 |
582055.180424412 |
595760.909954255 |
270782.287719602 |
270782.770881552 |
269973.359697265 |
POS_4251 |
10.486 |
321.24176 |
6-Oxocativic acid |
[M+H]+ |
C20H32O3 |
JJGYRVZPUJUFTR-DRWSLCSESA-N |
CC(CCC1C(=CC(=O)C2C(C)(C)CCCC12C)C)CC(O)=O |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.744 |
37560.7509157269 |
40353.090858317 |
38864.8622288144 |
38501.6097798835 |
41815.4511237359 |
39262.2647070289 |
45980.593644424 |
47927.9905297844 |
51218.602808143 |
51748.1838969832 |
48942.0165747805 |
52159.8750577128 |
476437.927645645 |
470171.653143502 |
479822.256997498 |
474494.862472683 |
482199.251279402 |
488088.688953939 |
38037.487693201 |
33375.7039143945 |
38781.989261465 |
36514.4762201069 |
26945.310948929 |
39506.1299678763 |
136164.000001358 |
136213.849780917 |
136106.269563078 |
POS_431 |
0.587 |
134.04369 |
2-Aminobutanedioate;hydron |
[M+H]+ |
C4H7NO4 |
CKLJMWTZIZZHCS-UHFFFAOYSA-N |
NC(CC(O)=O)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.986 |
19581.0202175624 |
20789.537840099 |
20255.3473809464 |
22352.8293144199 |
20420.5957752766 |
20053.650242645 |
79596.8023692764 |
73266.7175526034 |
75560.4511774907 |
78308.7853396195 |
78207.3022607754 |
77707.6845781886 |
48226.2047503081 |
47410.7514772103 |
50934.0722786428 |
49727.2281125073 |
45176.4450189145 |
46487.8504852465 |
25012.7256772912 |
22585.9871286517 |
26823.3625378858 |
25901.3773347824 |
26388.9170877581 |
27075.8674429865 |
45112.2515821492 |
45565.2972085216 |
45563.1819740436 |
POS_4326 |
4.682 |
325.13943 |
6,7-dimethyl-4-(2,3,4,5-tetrahydroxypentyl)-1H-quinoxaline-2,3-dione |
[M+H]+ |
C15H20N2O6 |
SLOQSNHEHSCLGS-UHFFFAOYSA-N |
CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)CO)C(=O)C(=O)N2 |
Organoheterocyclic compounds |
Diazanaphthalenes |
Benzodiazines |
|
0.741 |
115729.71541538 |
117716.649170014 |
113003.214063513 |
118625.711958302 |
126511.626696837 |
124683.945499171 |
475305.52107338 |
462911.917606566 |
450340.260727869 |
462769.057485818 |
485223.125352548 |
498971.735415454 |
585285.328117312 |
576499.558742952 |
599839.193014133 |
584721.851342627 |
591841.515912405 |
628387.946694274 |
409531.045726676 |
418485.782926081 |
424089.169452799 |
429531.821476064 |
439273.335929355 |
454423.582600953 |
339889.341651844 |
337629.456198941 |
339889.906731675 |
POS_4329 |
5.681 |
325.16019 |
(2E)-4-{Methyl[3-phenyl-3-(pyridin-2-yl)propyl]amino}-4-oxobut-2-enoic acid |
[M+H]+ |
C19H20N2O3 |
NQGDWANJMZMGLN-ZHACJKMWSA-N |
CN(CCC(C1=CC=CC=C1)C2=NC=CC=C2)C(=O)\\C=C\\C(O)=O |
Organoheterocyclic compounds |
Pyridines and derivatives |
Pheniramines |
|
0.726 |
70985.3837234365 |
78055.8795961454 |
74007.9249761256 |
80076.078377536 |
86616.7213662837 |
82595.9434844281 |
36834.4114546759 |
10580.8054307055 |
38061.6394623848 |
35506.1624203169 |
37751.6560873289 |
10189.0544039587 |
1838.8987317285 |
978.448163786199 |
2883.32936206323 |
1563.59486330479 |
3963.89195767601 |
3299.59035953333 |
5203.60717878816 |
5017.63127126685 |
4979.93607407996 |
4132.72614983828 |
4369.32436566268 |
5938.85149721871 |
16396.2434755467 |
15848.7930218237 |
16093.9999928845 |
POS_433 |
1.371 |
134.05882 |
Indoxyl sulfate |
[M+H]+ |
C8H7NO4S |
BXFFHSIDQOFMLE-UHFFFAOYSA-N |
O[S](=O)(=O)OC1=C[NH]C2=C1C=CC=C2 |
Organic acids and derivatives |
Organic sulfuric acids and derivatives |
Arylsulfates |
|
0.741 |
38817.5195924357 |
45059.68610535 |
25019.0629354254 |
47955.8004610663 |
47757.5862982261 |
49158.7457241172 |
202512.436184322 |
209816.593879729 |
210361.601840189 |
221402.814752537 |
220875.998175253 |
232568.764959667 |
103920.475428478 |
92869.8980503879 |
82056.4439676599 |
92966.9230994979 |
102300.072971069 |
80741.2555707087 |
89850.3216459204 |
86902.9958091035 |
93163.2051839009 |
95287.2037725056 |
86885.5371734413 |
89815.4710387858 |
109476.000041081 |
110952.493897777 |
107642.173539233 |
POS_4332 |
11.723 |
325.17822 |
Citalopram |
[M+H]+ |
C20H21FN2O |
WSEQXVZVJXJVFP-UHFFFAOYSA-N |
CN(C)CCCC1(OCC2=CC(=CC=C12)C#N)C3=CC=C(F)C=C3 |
Benzenoids |
Benzene and substituted derivatives |
Phenylbutylamines |
C07572 |
0.737 |
8136.66606438004 |
6914.71989195996 |
8789.24701737466 |
8380.95570470172 |
3166.04382950179 |
8842.01850183045 |
5342.81838379105 |
10271.8456604311 |
9568.01701128699 |
8397.25655940773 |
6982.71464250182 |
10794.2716343825 |
7892.77447635988 |
8376.24148242625 |
6858.72832665788 |
10272.5093583632 |
7737.01085252087 |
3637.67332363789 |
7300.34605588285 |
9645.14532579209 |
7348.15216354804 |
8681.4881414461 |
13845.3079231832 |
8058.74356114512 |
6993.00000491335 |
7115.4746519869 |
6721.38686234035 |
POS_4333 |
7.671 |
325.19748 |
Quinidine HCl |
[M+H]+ |
C20H24N2O2.HCl.H2O |
SGVZDMWHXVXUBY-HFUYCMBESA-N |
COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3CC4CCN3C[C@@H]4C=C)O.O.Cl |
|
|
|
|
0.81 |
4314.68205429478 |
3868.78485769927 |
3968.63142737189 |
4280.08086812162 |
4429.30237145868 |
4385.91749618467 |
38433.8811040985 |
35932.6284413536 |
39416.5115117993 |
38300.5812505532 |
35381.6096004807 |
36400.47403149 |
49538.6440244934 |
46522.5783654155 |
46953.3169106677 |
51729.9977611064 |
50652.62341279 |
53135.2917728135 |
9708.66618779105 |
10366.6194025766 |
10971.7966477073 |
11007.2239043794 |
11836.9535566118 |
10787.8130517727 |
26416.5729596624 |
26255.0463713476 |
26416.4895515954 |
POS_4335 |
11.936 |
325.20822 |
(1S,4S,9S,10R,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
[M+Na]+ |
C20H30O2 |
NIKHGUQULKYIGE-ADPGWCSISA-N |
C[C@@]12CCC[C@](C)([C@H]1CC[C@@]34C[C@@H](CC[C@@H]23)C(=C)C4)C(O)=O |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.742 |
91396.6613917235 |
88598.206466698 |
108561.311751652 |
102295.629438812 |
94784.0485959258 |
111180.647024804 |
124531.299685399 |
109549.795177249 |
119270.832193351 |
113544.263295584 |
100025.698883738 |
102339.828181457 |
175366.292442982 |
190900.696433514 |
185462.014337957 |
187419.359861281 |
156087.0400365 |
171721.447482807 |
220467.075160759 |
241511.499963938 |
227413.870602427 |
220020.335406014 |
202031.931484392 |
211150.418748082 |
205224.350909585 |
197923.165309283 |
205227.652874618 |
POS_4340 |
11.227 |
325.23355 |
Denatonium |
[M]+ |
[C21H29N2O]+ |
ZFQMTVNLDNXRNQ-UHFFFAOYSA-O |
CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC2=CC=CC=C2 |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.807 |
282791.552816377 |
290892.052592866 |
279391.489035941 |
292189.948220437 |
300260.087010057 |
291029.284808847 |
244259.541901144 |
248376.024116173 |
264967.289294379 |
253912.629480771 |
251477.556496162 |
260574.399662135 |
257315.34722831 |
283703.651676386 |
268228.187220889 |
263976.550220645 |
252073.202380561 |
265500.016633116 |
395035.579812612 |
429974.981921827 |
427116.948305463 |
423343.132769909 |
441654.980680613 |
426232.677877283 |
306446.313075083 |
305463.513997396 |
305456.690897295 |
POS_4342 |
9.153 |
325.23514 |
(2S,3S)-4-Methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid |
[M+H]+ |
C19H32O4 |
WZYZDHVPSZCEEP-IRXDYDNUSA-N |
CCCCCCCCCCCCC[C@@H]1OC(=O)C(=C)[C@@H]1C(O)=O |
Organoheterocyclic compounds |
Lactones |
Gamma butyrolactones |
|
0.761 |
34403.8755020598 |
36038.8477937323 |
37526.5090705598 |
37226.8470327556 |
37606.6263902836 |
37669.4938585457 |
35823.2428204293 |
37207.9112334686 |
31339.239610834 |
40666.4427717211 |
32928.7192889194 |
44152.066102993 |
20660.2905875962 |
20056.1887688838 |
19438.0216899104 |
19185.4463260357 |
21389.7310988924 |
19909.956323083 |
33051.4321726818 |
31510.3357321383 |
33274.1988272567 |
34198.0269617907 |
33486.1748129119 |
37003.7332689078 |
31153.6731327999 |
30414.9664481854 |
30409.0256216659 |
POS_4356 |
2.939 |
326.16693 |
Monocrotaline |
[M+H]+ |
C16H23NO6 |
QVCMHGGNRFRMAD-XFGHUUIASA-N |
C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 |
Organoheterocyclic compounds |
Pyrrolizines |
|
|
0.724 |
3398.19421687421 |
3526.41650934278 |
2491.17316521968 |
2316.92847071453 |
3455.39313961411 |
3938.79300240345 |
17543.6593993813 |
13865.0846311373 |
15750.4491303784 |
13484.8528773947 |
15676.6407974247 |
15671.5682348856 |
87220.6733047252 |
82174.5260082373 |
85033.5878855356 |
86664.1094657214 |
85648.5932015595 |
92451.8580740796 |
4102.89485413352 |
5501.75193545506 |
4313.28550754265 |
2095.60997144325 |
6034.3927366082 |
1882.63607886748 |
38009.3790664034 |
36498.5089737343 |
38013.7157350927 |
POS_4361 |
11.835 |
326.30493 |
n-Oleoylethanolamine |
[M+H]+ |
C20H39NO2 |
BOWVQLFMWHZBEF-KTKRTIGZSA-N |
CCCCCCCC\\C=C/CCCCCCCC(=O)NCCO |
Organic nitrogen compounds |
Organonitrogen compounds |
Amines |
|
0.741 |
19920.3395926178 |
19768.6041745539 |
19163.2621303829 |
19175.4239103963 |
18508.1808470633 |
22252.394148511 |
2946.91613984323 |
2418.89154176651 |
2871.5070712571 |
3833.73328403796 |
3174.07967251101 |
4527.77912715545 |
36953.4296872142 |
37444.9110927897 |
33698.6940138065 |
35646.8383183243 |
37401.0007735455 |
33840.4688582572 |
19012.4794013789 |
18933.6093260109 |
15421.959437212 |
19530.5686464541 |
19234.124416087 |
15896.6020507777 |
16602.2083769328 |
17481.1389081627 |
16610.0800716345 |
POS_4365 |
7.925 |
327.00735 |
Tris(1-chloro-2-propyl)phosphate |
[M+H]+ |
C9H18Cl3O4P |
KVMPUXDNESXNOH-UHFFFAOYSA-N |
CC(CCl)O[P](=O)(OC(C)CCl)OC(C)CCl |
Organic acids and derivatives |
Organic phosphoric acids and derivatives |
Phosphate esters |
|
0.891 |
45648.4352661289 |
52312.9001073219 |
66282.1328466497 |
49759.5298345052 |
49815.3917577824 |
47763.6120334883 |
44682.1072433893 |
36025.213318111 |
38587.1962189249 |
38217.6507619208 |
41496.6671895319 |
40797.8298393396 |
45246.4366415776 |
48431.0755195825 |
47156.6083321383 |
49851.61301667 |
69401.0389663361 |
53969.3192229884 |
59573.7418173834 |
55596.5334795977 |
57672.3359184711 |
57795.4860958964 |
66393.4291472903 |
53927.8294338324 |
52293.7521381284 |
51548.5475429558 |
51543.3038259023 |
POS_4367 |
9.081 |
327.07855 |
Triphenyl phosphate |
[M+H]+ |
C18H15O4P |
XZZNDPSIHUTMOC-UHFFFAOYSA-N |
O=[P](OC1=CC=CC=C1)(OC2=CC=CC=C2)OC3=CC=CC=C3 |
Organic acids and derivatives |
Organic phosphoric acids and derivatives |
Phosphate esters |
C06017 |
0.936 |
68324.4517981844 |
69401.9882681142 |
78430.4274040248 |
71325.1557669856 |
66492.5944713172 |
69709.0692263062 |
55335.3571988832 |
57351.8740659256 |
47136.7182463727 |
52830.3055445299 |
46238.3888234262 |
48446.2052004895 |
63465.6262031249 |
58563.2250798151 |
62726.6478096744 |
58986.3137338678 |
77767.903210322 |
62391.3752962877 |
63692.232313773 |
66476.7017078859 |
63428.0689376901 |
61232.1025021834 |
78745.8654586733 |
62032.9552528083 |
64998.3045496629 |
63735.1425871817 |
65002.3876421963 |
POS_4372 |
4.714 |
327.13956 |
Clozapine |
[M+H]+ |
C18H19ClN4 |
QZUDBNBUXVUHMW-UHFFFAOYSA-N |
CN1CCN(CC1)C2=NC3=CC(=CC=C3NC4=CC=CC=C24)Cl |
Organic oxygen compounds |
Organooxygen compounds |
Ethers |
C06924 |
0.768 |
6895.42077855133 |
8215.11994373844 |
7790.73670121971 |
8959.53093110859 |
8090.28412410675 |
8467.05398125085 |
24810.5370182835 |
26253.4350290414 |
25565.3799383771 |
26626.5906735646 |
28697.387752759 |
25121.7586716761 |
68116.1773237232 |
68918.8912007642 |
50392.7634184228 |
69962.9025997368 |
70377.7063202497 |
70321.3005004788 |
73034.825362293 |
70346.324816385 |
72094.8671982582 |
71052.6986533047 |
69096.1545549326 |
66912.1850839483 |
29195.217408764 |
28387.2019359325 |
29197.9932918088 |
POS_4377 |
5.686 |
327.15753 |
2-Methoxy-4-[1-hydroxy-2-[2-methoxy-4-(1-propenyl)phenoxy]propyl]phenol |
[M-H2O+H]+ |
C20H24O5 |
WCFYXOLUODJLKB-AATRIKPKSA-N |
COC1=C(O)C=CC(=C1)C(O)C(C)OC2=C(OC)C=C(\\C=C\\C)C=C2 |
Lignans, neolignans and related compounds |
|
|
|
0.725 |
104720.826867281 |
105449.022346998 |
103818.026433821 |
109486.877711338 |
115571.555576457 |
117343.875659555 |
251293.183057465 |
258153.039373018 |
251287.300350718 |
251029.716709819 |
260017.428703036 |
270490.321156217 |
143489.305664089 |
140762.354951263 |
142973.293276272 |
151552.663822148 |
144789.023066967 |
148463.695765 |
53670.2402438252 |
52370.1387251722 |
53130.6520458799 |
48702.291373063 |
52953.3075670918 |
54980.3370194198 |
127656.999967356 |
125684.837037265 |
128397.581748149 |
POS_4380 |
6.456 |
327.21072 |
Hydroquinidine |
[M+H]+ |
C20H26N2O2 |
LJOQGZACKSYWCH-NBGVHYBESA-N |
CC[C@H]1CN2CCC1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O |
|
|
|
|
0.753 |
6494.33233881851 |
6218.11580068929 |
5695.08974095909 |
2813.12934343426 |
5217.2732549386 |
3583.56496094583 |
62441.1801213545 |
63646.4776235137 |
62741.7798466645 |
62210.3987648344 |
61086.5196741487 |
63708.3720751691 |
5591.58411007302 |
5369.28238032921 |
2516.82995451256 |
16822.2138848979 |
4538.16857324708 |
6189.61935526199 |
10556.620234995 |
10347.5153166315 |
5951.36558956324 |
9166.10132238023 |
7991.11695615004 |
10416.3685702915 |
23927.9131525143 |
22825.5716080149 |
23935.0578228012 |
POS_4381 |
6.71 |
327.21283 |
Aritmina |
[M+H]+ |
C20H26N2O2 |
CJDRUOGAGYHKKD-UHFFFAOYSA-N |
CCC1C(O)N2C3CC1C4C(O)C5(CC24)C3N(C)C6=CC=CC=C56 |
Alkaloids and derivatives |
Ajmaline-sarpagine alkaloids |
|
|
0.772 |
3681.69304142102 |
2614.31187498702 |
2895.61918256399 |
2525.46375206885 |
1828.59602730159 |
1072.60473523445 |
41150.3175937402 |
41070.6409452556 |
40236.1890257875 |
39436.29525921 |
39163.7902739708 |
43046.5077312413 |
7547.72197548322 |
2829.37719450825 |
7521.39821218259 |
4433.90695480296 |
4145.36552785702 |
8316.80496496019 |
22151.9574799252 |
14555.9881404584 |
22928.4457985038 |
26752.5433952114 |
23652.5804696556 |
16376.6208291016 |
16815.9999903467 |
16439.7995882322 |
17190.4207514118 |
POS_4383 |
10.211 |
327.22885 |
Ent-17-Hydroxy-16beta-kauran-19-al |
[M+Na]+ |
C20H32O2 |
ACXLVKYMISNUFD-UHFFFAOYSA-N |
CC1(CCCC2(C)C1CCC34CC(CO)C(CCC23)C4)C=O |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.781 |
3837.06823946926 |
6493.42564146136 |
3988.15711774314 |
3484.74797649693 |
6561.43632866064 |
6086.97319610573 |
137760.870474795 |
132137.885868456 |
128534.396282178 |
133890.238778462 |
138561.712934807 |
141834.406585617 |
12751.8588794332 |
25700.9629299554 |
24648.5423566491 |
25700.2916800225 |
57777.6057311977 |
59681.8398857884 |
5674.30203801766 |
4163.57394026689 |
13310.222885769 |
5729.42919393498 |
14020.042884394 |
14786.5939640501 |
46200.9999898388 |
45944.4968706414 |
46708.7223736372 |
POS_4408 |
8.562 |
328.24533 |
(E)-4-[(1R,2S,3S,4R,8As)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one |
[M+NH4]+ |
C18H30O4 |
GUVJPXABQYFWPD-GSZDNMEJSA-N |
CC(=O)C=CC1C(C)(O)C(O)C(O)C2C(C)(C)CCCC12C |
Lipids and lipid-like molecules |
Prenol lipids |
Sesquiterpenoids |
|
0.815 |
9645.23511427987 |
37149.0363632818 |
9639.60723956223 |
9452.22838682688 |
12974.0656560145 |
9233.73688295994 |
192040.789970973 |
198996.564189297 |
193528.197210394 |
170150.780429047 |
201708.451408616 |
188574.372314919 |
21209.9361359971 |
20887.6638191528 |
25047.19141697 |
20016.9605895762 |
20452.8828042932 |
21331.9832413961 |
8860.85731266145 |
10011.0721066722 |
11105.3151335989 |
10808.9348816976 |
10635.428908954 |
9381.35666480957 |
60359.2796800057 |
59315.1511294885 |
60358.9798501785 |
POS_4426 |
4.712 |
329.06396 |
Aflatoxin G1 |
[M+H]+ |
C17H12O7 |
XWIYFDMXXLINPU-WNWIJWBNSA-N |
COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1 |
Phenylpropanoids and polyketides |
Coumarins and derivatives |
Furanocoumarins |
|
0.837 |
343.647465749589 |
384.943384400438 |
600.112280488285 |
511.658699421273 |
911.62038477724 |
491.354856236049 |
228779.069372999 |
229425.12813492 |
219231.222948695 |
213591.537493315 |
238720.050854777 |
213102.441635212 |
3706.15874446607 |
7643.76117521295 |
4273.79913312672 |
3469.12157026092 |
3665.4340601562 |
3285.85379477336 |
3558.94805706819 |
1720.22325394914 |
1305.96930885689 |
2022.22052773502 |
3331.36851145137 |
1629.49337461201 |
86053.5719191481 |
86054.5383669043 |
86676.4608205082 |
POS_4432 |
6.774 |
329.15765 |
Tiapride |
[M+H]+ |
C15H24N2O4S |
JTVPZMFULRWINT-UHFFFAOYSA-N |
CCN(CC)CCNC(=O)C1=C(OC)C=CC(=C1)[S](C)(=O)=O |
Benzenoids |
Benzene and substituted derivatives |
Benzenesulfonyl compounds |
|
0.764 |
67583.9914337392 |
65589.7107350467 |
66031.1126731208 |
69512.3669901818 |
68468.1128979415 |
67402.984674015 |
3792.53192265918 |
3032.1944163014 |
3475.35814886243 |
1456.75424213889 |
3450.34285203405 |
3632.03463151394 |
3056.44775562642 |
3400.24172651975 |
3032.53756363774 |
4760.57514603149 |
4359.125642547 |
3092.77152458772 |
4339.39174659693 |
2462.31743003135 |
2303.88038703362 |
2304.92667635196 |
1525.23300615591 |
2542.28650232946 |
9452.76742098025 |
10794.9380908333 |
9461.1349819558 |
POS_4475 |
10.967 |
330.33588 |
Cyclic AMP |
[M+H]+ |
C10H12N5O6P |
IVOMOUWHDPKRLL-KQYNXXCUSA-N |
NC1=NC=NC2=C1N=C[N]2C3OC4CO[P](O)(=O)OC4C3O |
Nucleosides, nucleotides, and analogues |
Purine nucleotides |
Cyclic purine nucleotides |
C00575 |
0.884 |
2360481.80071225 |
2443778.60801796 |
2457969.56631893 |
2491117.50418756 |
2485820.05009077 |
2542208.06991346 |
401321.48048136 |
402168.66329997 |
402705.043072103 |
411670.209312897 |
420943.903417057 |
421536.770264781 |
1392342.28826097 |
1400845.27585266 |
1396856.90538858 |
1423566.66796317 |
1440601.50895334 |
1434901.50943383 |
2716633.11409194 |
2846736.62433457 |
2842356.49344441 |
2945210.98098791 |
2824982.91645337 |
2958838.77222157 |
2102479.81911624 |
2082944.03240212 |
2100339.65579051 |
POS_4488 |
5.208 |
331.15253 |
4,8-bis(acetyloxy)-4a,5,6,7,8,8a-hexahydro-3,4a,5-trimethyl-, (4S,4aR,5S,8S,8aS)-naphtho[2,3-b]furan-9(4H)-one |
[M-H2O+H]+ |
C19H24O6 |
FBUJYYRONHLNQF-JTGGRASYSA-N |
C[C@H]1CC[C@H](OC(C)=O)[C@H]2C(=O)C3=C([C@@H](OC(C)=O)[C@]12C)C(=CO3)C |
Lipids and lipid-like molecules |
Prenol lipids |
Sesquiterpenoids |
|
0.812 |
106979.339699788 |
117575.49303974 |
114810.533164693 |
116020.018102142 |
117547.561631529 |
125837.102721631 |
410418.673613636 |
360433.01952491 |
399814.433504514 |
392940.888602027 |
411358.534753662 |
446570.745976777 |
153138.197476572 |
155505.451266561 |
152938.814520761 |
143857.586884768 |
137091.36670739 |
152516.360223306 |
65381.5143756887 |
70693.8662319908 |
71334.1850099514 |
72976.1336461843 |
72017.1440020511 |
78065.2044265317 |
220208.317980127 |
217063.51261474 |
220205.410087374 |
POS_4489 |
5.789 |
331.15256 |
Tetrahydrosappanone A Trimethyl Ether |
[M+H]+ |
C19H22O5 |
KXFFLWDYUNIJNU-BFUOFWGJSA-N |
OC1C2=CC=C(OC)C=C2OCC1CC3=CC=C(OC)C(OC)=C3 |
|
|
|
|
0.813 |
123871.74944563 |
129248.52619131 |
130391.247934385 |
137910.25079478 |
140066.319668983 |
138160.369997447 |
129849.31699002 |
127738.866201179 |
125827.502553995 |
133151.579282162 |
133267.421780102 |
133483.060261287 |
69362.0888029402 |
65133.2654592026 |
65146.1053749942 |
58650.2152190976 |
63306.9196520592 |
60736.2588021727 |
21801.0622507916 |
21277.6431513694 |
21720.8988058941 |
20487.5810862859 |
24092.3611975677 |
21897.706483564 |
81137.9999799592 |
79994.3223934075 |
81649.2181779778 |
POS_4513 |
11.828 |
331.2825 |
Glyceryl palmitate |
[M+H]+ |
C19H38O4 |
QHZLMUACJMDIAE-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCC(=O)OCC(O)CO |
Lipids and lipid-like molecules |
Glycerolipids |
Monoradylglycerols |
|
0.834 |
64878.053975982 |
24546.8414687443 |
63328.1760295073 |
62978.6181290701 |
58449.2343057888 |
25113.7439236535 |
34429.9527963784 |
32224.5198913355 |
30315.8078579537 |
37981.8006803707 |
33031.1719452801 |
31993.662589034 |
75077.3477538387 |
70245.4551273186 |
73770.7396979768 |
81523.841922822 |
96276.7937448846 |
94508.2075010902 |
135992.835595179 |
135077.953175211 |
129298.731397082 |
131234.587742861 |
144984.999735151 |
173816.203002873 |
66334.5450956049 |
62701.5598216741 |
62715.9063898912 |
POS_4519 |
1.607 |
332.13199 |
Pyridoxine + O-Hex |
[M+H]+ |
C14H21NO8 |
MDLTWTOQCHCLSZ-UHFFFAOYSA-N |
CC1=NC=C(COC2OC(CO)C(O)C(O)C2O)C(=C1O)CO |
Organoheterocyclic compounds |
Pyridines and derivatives |
Pyridoxines |
|
0.754 |
16335.591305625 |
14960.8403800945 |
12250.4866513883 |
16468.5808127479 |
13638.7916629777 |
17846.9994283609 |
20068.5225489137 |
18026.4130758934 |
16321.289133821 |
17182.4387075244 |
17871.7244670655 |
19224.4747449731 |
22184.3937283261 |
21754.661180519 |
26167.8496093909 |
22252.7339798638 |
20726.3619697131 |
24911.6205821236 |
33575.7021435455 |
34562.810472167 |
38743.3527360171 |
39680.8209551274 |
33683.4249867278 |
38506.4915048664 |
25677.1081453978 |
24632.9112611508 |
25681.779918748 |
POS_4541 |
5.366 |
333.05801 |
2'-Deoxyinosine 5'-monophosphate |
[M+H]+ |
C10H13N4O7P |
PHNGFPPXDJJADG-RRKCRQDMSA-N |
OC1CC(OC1CO[P](O)(O)=O)[N]2C=NC3=C2NC=NC3=O |
Nucleosides, nucleotides, and analogues |
Purine nucleotides |
Purine deoxyribonucleotides |
|
0.709 |
4986.39430836209 |
5105.6612944854 |
5007.77990575973 |
4937.93128101857 |
4417.1838896161 |
5291.12428223079 |
45161.091187464 |
44120.9785870511 |
45335.2733363313 |
47123.8470697919 |
47332.2592873426 |
48526.5993032313 |
4267.29540152479 |
3484.47462732116 |
7852.68472031867 |
7803.66569893051 |
4386.08196231511 |
4370.8484127734 |
9162.59134376689 |
9083.76073125217 |
7862.47555251453 |
8718.32395065667 |
9174.97211007992 |
9669.4542000633 |
17034.6214688501 |
16500.2161747184 |
17033.2756951701 |
POS_4567 |
13.516 |
333.23871 |
(3R,4R,5R)-3-[(11E)-11,15-Hexadecadien-9-yn-1-yl]-4-hydroxy-5-methyldihydro-2(3H)-furanone |
[M+H]+ |
C21H32O3 |
XVTXMBZTDMASHY-JCHUFIKGSA-N |
C[C@H]1OC(=O)[C@H](CCCCCCCCC#C\\C=C\\CCC=C)[C@H]1O |
Organoheterocyclic compounds |
Lactones |
Gamma butyrolactones |
|
0.781 |
116312.558375224 |
92412.0465123871 |
77903.7649151731 |
93900.1578886409 |
92933.3181000436 |
100992.538711834 |
1357514.35473215 |
1332033.67085229 |
1382247.73638237 |
1296154.74873306 |
1484275.06019409 |
1379480.17148717 |
599224.766142528 |
562399.195282088 |
534446.44793605 |
538684.149612867 |
506098.189609243 |
518241.508563591 |
173953.821029497 |
200098.004244088 |
200318.622746066 |
231252.157785291 |
195412.783251208 |
212940.158923431 |
586639.42970777 |
586997.478374817 |
566923.680381841 |
POS_4612 |
4.646 |
335.12259 |
Nor-Dentatin |
[M+Na]+ |
C19H20O4 |
WYMMNGQSPNWCIK-UHFFFAOYSA-N |
CC1(C)OC2=C(C3=C(C=CC(=O)O3)C(=C2C=C1)O)C(C)(C)C=C |
Phenylpropanoids and polyketides |
Coumarins and derivatives |
Pyranocoumarins |
|
0.704 |
11818.5237392717 |
12025.0539168997 |
11159.1170192942 |
11556.3092078085 |
10071.6501329524 |
11482.7441935812 |
16264.161022745 |
13012.8520429908 |
13423.0758609445 |
11999.7200748973 |
13070.1282789026 |
14190.6037545709 |
9843.62146224292 |
10429.9890196248 |
10423.048109641 |
11273.4668811101 |
9167.42810587309 |
11126.7481251082 |
12108.6387506544 |
12063.1183222818 |
11919.0956482574 |
13039.4530814857 |
12107.5333555275 |
12914.4507738062 |
11115.222803919 |
11741.7095632198 |
11087.4220155685 |
POS_4616 |
8.116 |
335.1828 |
Strychnine sulfate |
[M+H]+ |
C21H22N2O2.1/2H2SO4 |
GOOCRIHPADOQAS-ZNUXJMJHSA-N |
C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.OS(=O)(=O)O |
|
|
|
|
0.807 |
2307.75118942079 |
2600.32906231686 |
3397.06334424848 |
2796.90964305543 |
3335.67260921563 |
2083.48932339801 |
227221.547780184 |
226963.87388598 |
224687.892417443 |
227591.101469178 |
234490.562870398 |
242875.980284592 |
17480.6482720663 |
17786.0817903392 |
17752.3500560506 |
17079.6510372635 |
18533.953326333 |
17506.1187232765 |
20779.6875364681 |
20150.7801223022 |
20609.1949380209 |
22533.9127249086 |
23619.847948445 |
22272.696734449 |
72352.6130422465 |
72353.1232607668 |
72665.4559123101 |
POS_4675 |
12.643 |
336.32382 |
Docosa-4,15-dien-1-yn-3-ol |
[M+NH4]+ |
C22H38O |
HEXQBSKJVUFXNG-RGGHYAJCNA-N |
C#CC(O)C=CCCCCCCCCCC=CCCCCCC |
|
|
|
|
0.749 |
547965.927873435 |
650001.532792128 |
665180.971250485 |
720634.95824072 |
673179.326189112 |
792260.553122312 |
478724.612126193 |
580020.974071232 |
601521.10546315 |
552482.819633982 |
584982.342067573 |
589093.958109825 |
640564.001479273 |
533520.289302264 |
428281.132095915 |
420497.088616342 |
412254.86144564 |
436272.764263615 |
790438.31179064 |
839389.943114843 |
816891.312474258 |
869626.238004982 |
916235.090032552 |
834174.798280868 |
1323932.40326393 |
1270933.52197252 |
1323769.44080395 |
POS_4689 |
0.671 |
337.10944 |
Glabrone |
[M+H]+ |
C20H16O5 |
COLMVFWKLOZOOP-UHFFFAOYSA-N |
CC1(C)OC2=C(C=C1)C(=C(C=C2)C3=COC4=CC(=CC=C4C3=O)O)O |
Phenylpropanoids and polyketides |
Isoflavonoids |
Pyranoisoflavonoids |
|
0.847 |
60852.8096179425 |
69856.4101223994 |
61769.4677618219 |
65061.0034613003 |
65378.0806987803 |
70234.5501477599 |
132036.453872616 |
132209.055202194 |
135157.521991291 |
133700.842491233 |
134653.851810138 |
142959.380205042 |
70684.2116595831 |
69278.7473624229 |
67357.8120313354 |
69359.9755191521 |
61891.2937240599 |
71783.0934925511 |
235510.863702135 |
250356.956466793 |
257705.259383062 |
231247.642836488 |
217843.236620606 |
251792.665535193 |
106223.136307149 |
112506.621997829 |
106271.427669817 |
POS_4699 |
6.941 |
337.19751 |
Tabersonine |
[M+H]+ |
C21H24N2O2 |
FNGGIPWAZSFKCN-AHTKWCMKSA-N |
CC[C@]12CC(=C3C4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC |
|
|
|
|
0.752 |
3561.49449755285 |
3750.57220455228 |
5767.88516975784 |
3384.30640315148 |
3436.71988870797 |
6343.355240241 |
299382.485099683 |
295635.73023843 |
290883.457068846 |
303303.869929635 |
294691.433706238 |
299137.500519281 |
14454.7403809462 |
10716.9755830905 |
9246.48208481367 |
9618.22210712061 |
13515.1898449192 |
12786.8959202439 |
10331.783487643 |
8788.05589932906 |
12024.7645581903 |
10439.0431401137 |
9106.76203155968 |
11279.4227297074 |
85447.9674836019 |
81850.3719318027 |
85347.1063992073 |
POS_4704 |
6.681 |
337.22034 |
Fentanyl |
[M+H]+ |
C22H28N2O |
PJMPHNIQZUBGLI-UHFFFAOYSA-N |
CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 |
Organoheterocyclic compounds |
Piperidines |
Fentanyls |
|
0.702 |
14143.4229923694 |
15286.8165356714 |
23752.3529012837 |
16058.1697325571 |
16633.7371923336 |
15422.038653887 |
26132.1786412858 |
23342.0671169809 |
24141.4461518806 |
30023.9657235584 |
26871.9037298464 |
29330.304180575 |
15200.6968966573 |
14329.8293845845 |
16107.5483303659 |
14577.5337169587 |
19360.0075615946 |
16312.3389759677 |
17001.398496247 |
15429.7736385941 |
16932.3068813102 |
16103.9595999316 |
21790.2276886658 |
16584.6078204866 |
19095.467475603 |
19096.1853055028 |
19213.6463891569 |
POS_4710 |
13.133 |
337.27161 |
12,19,20-Trihydroxy-14-methylenegeranylnerol |
[M+H-H2O]+ |
C21H38O4 |
GNDMMQFAFXCKOZ-HQNHMHSFNA-N |
OCC=C(CO)CCCC(CO)CCC=C(C)C(O)CC(=C)C(C)C |
|
|
|
|
0.737 |
1985198.73618134 |
1081240.78636803 |
1006824.18000502 |
1011106.89873901 |
916281.962386886 |
1037951.08834542 |
4146168.84422904 |
1823688.95601453 |
1863031.12860446 |
1775293.45276864 |
2138733.31222199 |
2241735.30182642 |
1338576.34411064 |
2256576.78092099 |
2469189.20431014 |
1806040.3522857 |
2451648.20073875 |
2433722.49357053 |
1572332.82796588 |
2871215.28814854 |
3002425.13453352 |
3026454.02697782 |
3149917.5728867 |
3550223.69436393 |
449450.959837839 |
687535.536483632 |
436572.948613662 |
POS_4754 |
13.036 |
338.34085 |
Erucamide |
[M+H]+ |
C22H43NO |
UAUDZVJPLUQNMU-KTKRTIGZSA-N |
CCCCCCCCC=CCCCCCCCCCCCC(O)=N |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty amides |
|
0.978 |
59442712.6076839 |
58413379.9676762 |
54855486.5109016 |
59833109.8442899 |
64195418.3453953 |
60843084.940714 |
41031918.3590213 |
37670685.9269738 |
45885258.9809523 |
39783874.5820728 |
39921453.5591808 |
46435398.206815 |
51184857.3944605 |
50189237.9818693 |
49668415.0965126 |
47700481.1701799 |
50875848.5106591 |
48362829.7074966 |
73896063.9199247 |
76593114.7157161 |
72814223.7626367 |
78966037.891859 |
75153032.4215517 |
72759636.1959259 |
75221806.7672903 |
73714077.8943402 |
73716587.7597803 |
POS_4766 |
5.894 |
339.10489 |
Gerberinside |
[M+H]+ |
C16H18O8 |
DXBGTODWNFZHCD-LMXXTMHSSA-N |
CC1=C2C(=CC(=O)OC2=CC=C1)OC3OC(CO)C(O)C(O)C3O |
Phenylpropanoids and polyketides |
Coumarins and derivatives |
Coumarin glycosides |
|
0.711 |
961.201229025693 |
1184.71985519344 |
1872.00666447816 |
633.030377985464 |
603.853543985193 |
1005.89244075731 |
119289.502636643 |
115243.874536121 |
109474.823599352 |
110232.615258318 |
107133.854917396 |
107473.692832223 |
19723.7819651027 |
19814.7971418775 |
12853.2404963905 |
16413.9931848316 |
21153.7199903775 |
16030.0740655389 |
22103.9099098512 |
31749.4729012701 |
31233.6630777362 |
48120.447976449 |
21944.9210403568 |
36142.4625469824 |
36202.1565294044 |
29817.7865546745 |
32917.9999082161 |
POS_4767 |
4.229 |
339.10715 |
3-p-Coumaroylquinic acid |
[M+H]+ |
C16H18O8 |
BMRSEYFENKXDIS-QHAYPTCMSA-N |
OC1CC(O)(CC(OC(=O)C=CC2=CC=C(O)C=C2)C1O)C(O)=O |
Organic oxygen compounds |
Organooxygen compounds |
Alcohols and polyols |
C12208 |
0.775 |
7597.46972796039 |
6727.61196754882 |
6676.59223528436 |
6704.4025395339 |
7690.45116150219 |
7715.27923367806 |
66135.1359788723 |
68255.5293769935 |
66548.8845525007 |
71562.0551216176 |
73582.876383556 |
73889.2721443221 |
20964.1862967374 |
20171.9929537384 |
18603.7927001239 |
18694.8252980088 |
19121.0363377629 |
19046.0180936011 |
27147.4041094843 |
28410.20900979 |
29082.6510890341 |
29434.3786869733 |
29367.2877145503 |
29845.0626619327 |
29723.3393732437 |
29871.6313179702 |
29890.4518636777 |
POS_4772 |
10.708 |
339.15546 |
Sodium tetradecyl sulfate |
[M+Na]+ |
C14H29NaO4S |
UPUIQOIQVMNQAP-UHFFFAOYSA-M |
[Na+].CCCCCCCCCCCCCCO[S]([O-])(=O)=O |
Organic acids and derivatives |
Organic sulfuric acids and derivatives |
Sulfuric acid esters |
|
0.754 |
62416.7675986641 |
62935.8617498216 |
61131.9101678431 |
62355.0080634049 |
63602.8183691436 |
63409.3314430666 |
49736.6874100058 |
50422.7998681848 |
52011.4335233407 |
51509.709926037 |
52812.261761327 |
53733.0550032379 |
56268.3284685591 |
56749.6588777438 |
56962.2325900753 |
58017.053186981 |
56981.8486669156 |
57254.7716872085 |
50904.9810297848 |
51756.1529128653 |
51396.5634677352 |
51885.639868052 |
51903.9035379897 |
54299.6366181957 |
53019.4317389482 |
54645.937430378 |
54325.7359282703 |
POS_478 |
1.048 |
136.07346 |
p-Hydroxyphenylethanolamine |
[M-H2O+H]+ |
C8H11NO2 |
QHGUCRYDKWKLMG-QMMMGPOBSA-N |
NC[C@H](O)C1=CC=C(O)C=C1 |
Benzenoids |
Phenols |
1-hydroxy-2-unsubstituted benzenoids |
C04227 |
0.772 |
20057.4872858856 |
20477.1088372775 |
19553.7005644343 |
23751.0529193527 |
27011.7918532415 |
27727.3254280198 |
19022.4025966297 |
9013.03524532942 |
19282.4801618873 |
17055.6299713682 |
20314.9496575994 |
26966.2751123266 |
38384.1996630878 |
34367.7291582089 |
37791.0932670866 |
39931.6196965382 |
32560.900913097 |
43355.9584821878 |
46527.7654703956 |
44526.1251157275 |
44351.4434142527 |
51040.6777248916 |
43343.6780804317 |
51435.5460985803 |
29482.157754011 |
27862.0845678191 |
27798.7806157099 |
POS_483 |
5.691 |
137.05855 |
Sabinene |
[M+H]+ |
C10H16 |
NDVASEGYNIMXJL-UHFFFAOYSA-N |
CC(C)[C@]12CCC(=C)[C@H]1C2 |
Lipids and lipid-like molecules |
Prenol lipids |
Monoterpenoids |
|
0.75 |
51460.3994045252 |
47109.0297979667 |
49997.4735576533 |
48764.8585688104 |
52588.0382559612 |
48579.8666242082 |
80415.5633266695 |
80603.4228017722 |
68674.9982872171 |
69570.8615932131 |
65951.1729430287 |
81986.2916067206 |
43979.7304770858 |
59316.2084230795 |
58230.6173761984 |
49856.0354787934 |
58965.5861565626 |
53996.456902902 |
32579.6896679143 |
32800.9271744366 |
28317.1917640631 |
31601.8620789569 |
29046.9878987282 |
31933.6981591002 |
49483.2001519134 |
48533.25655792 |
48517.6720592919 |
POS_4843 |
7.695 |
341.13193 |
8-Prenylnaringenin |
[M+H]+ |
C20H20O5 |
LPEPZZAVFJPLNZ-SFHVURJKSA-N |
CC(C)=CCC1=C(O)C=C(O)C2=C1O[C@@H](CC2=O)C3=CC=C(O)C=C3 |
Phenylpropanoids and polyketides |
Flavonoids |
Flavans |
|
0.734 |
6575.68987403558 |
6893.31071383525 |
6386.02056215157 |
7293.97438934457 |
7169.09685468064 |
7369.15347999057 |
3152.59280251767 |
2738.05431344669 |
1579.31237917261 |
4115.84000029627 |
1302.66850694905 |
2528.20427307696 |
649.198439280922 |
557.996880550547 |
563.16666219691 |
409.99316475329 |
743.80605394001 |
679.190174385227 |
1903.64586471758 |
1956.31929663174 |
1792.68785796212 |
1942.71377721951 |
1807.54653158065 |
1957.66536816835 |
2488.88040483009 |
2259.23835801952 |
2487.49354162459 |
POS_4858 |
10.202 |
341.20432 |
(Ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid |
[M+Na]+ |
C20H30O3 |
PLKOJNUQWAKPNC-UHFFFAOYSA-N |
CC1(CCC2C(=C1)C(O)CC3C2(C)CCCC3(C)C(O)=O)C=C |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.773 |
180564.471949098 |
181363.94585274 |
174177.640626392 |
185152.407917746 |
178364.739942261 |
203868.781286774 |
270593.423288666 |
274507.413734859 |
272216.673456617 |
270208.492306431 |
270780.410197507 |
282801.824355905 |
171996.861305353 |
168219.121013685 |
161640.93205426 |
158661.818721258 |
159726.120754231 |
150013.979302447 |
140383.90518211 |
136996.985659621 |
139083.501653904 |
136342.9561454 |
136061.653088174 |
140902.505830799 |
206148.534057211 |
206148.340841339 |
206305.077355514 |
POS_488 |
5.389 |
137.05904 |
Phenyl acetate |
[M-C6H10O4+H]+ |
C8H8O2 |
IPBVNPXQWQGGJP-UHFFFAOYSA-N |
CC(=O)OC1=CC=CC=C1 |
|
|
|
|
0.775 |
25359.378837302 |
28535.1441688294 |
28063.8809902927 |
32254.1218371537 |
28358.465217642 |
27290.3244906314 |
50301.8419221469 |
63633.8798284807 |
64273.5905410847 |
65143.7424392291 |
49109.1109722486 |
67492.9105498753 |
23790.0357394559 |
15817.8173106562 |
18468.0218163043 |
13504.0550810277 |
13481.8407750548 |
24305.3926265378 |
15730.7413306372 |
25824.5499913108 |
26266.9988370658 |
20365.239196683 |
19058.7936015093 |
23148.1484280556 |
31543.2229103906 |
31588.0285562489 |
29117.6637396667 |
POS_4887 |
3.09 |
342.1745 |
Naltrexone |
[M+H]+ |
C20H23NO4 |
DQCKKXVULJGBQN-XFWGSAIBSA-N |
OC1=CC=C2C[C@H]3N(CC[C@@]45[C@@H](OC1=C24)C(=O)CC[C@@]35O)CC6CC6 |
Benzenoids |
Benzene and substituted derivatives |
Anilides |
C07253 |
0.701 |
5997.88414205236 |
5494.33194002697 |
5909.54244827715 |
6390.99853503323 |
5740.88452542745 |
4840.87477526601 |
80206.4401795577 |
77630.4480626368 |
76548.1751211782 |
75502.2854957842 |
75499.1203527464 |
78964.9889608317 |
26617.5595075629 |
23204.9981703112 |
26638.4934898729 |
23989.9043250852 |
26062.6298130627 |
33737.244121508 |
17309.7779604981 |
17833.6540877476 |
16616.2872623465 |
15567.0015698428 |
15691.8853526275 |
16941.6958287554 |
26213.0788701875 |
25805.1395633993 |
26212.2437517956 |
POS_4915 |
10.7 |
343.22122 |
2-[(2'R,8R,8aS)-2',4,4,7,8a-Pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid |
[M+Na]+ |
C20H32O3 |
XLWWERNKTLITEF-FOUFQHLJSA-N |
CC1=CCC2C(C)(C)CCCC2(C)C13CCC(C)(CC(O)=O)O3 |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.722 |
14486.0857246062 |
13902.95828313 |
14021.0777684005 |
14393.272697631 |
12601.9078289972 |
13229.3818401522 |
18176.4287036591 |
16202.3155854952 |
16049.5632555898 |
16691.1140820519 |
15130.5458615415 |
15454.5430414291 |
11657.5743767907 |
13427.3120099973 |
13445.1858184108 |
13164.5414932183 |
12443.7132906497 |
11813.1594416388 |
12578.6775413849 |
13257.4898662627 |
13712.9416291887 |
13233.2136685568 |
14488.5776292816 |
12965.0852805563 |
14350.8142367108 |
13771.9808149379 |
14045.9999925025 |
POS_4918 |
8.935 |
343.22379 |
5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid |
[M+Na]+ |
C20H32O3 |
BARZJLALPXZLMN-RJGDCVCESA-N |
CC(CCC1=C(C)C(=O)CC2C(C)(C)CCCC12C)CC(O)=O |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.818 |
1323.0291670705 |
1217.92483829075 |
1980.72579466086 |
1323.19242102248 |
2033.92955761373 |
991.506122370746 |
155586.775253294 |
152109.722058969 |
148455.099701251 |
155125.333773098 |
160679.719216019 |
181582.256703266 |
22125.255809811 |
20157.9168875387 |
21157.5755640219 |
19557.3776568983 |
21390.6900610484 |
21513.1086368505 |
9173.80358190055 |
9026.60776164404 |
8474.7081486055 |
9159.9302266583 |
8238.90384244145 |
8084.09596492214 |
47687.9999938232 |
47337.324325273 |
47848.0182069967 |
POS_4928 |
9.374 |
343.2933 |
Lauramidopropylbetaine |
[M]+ |
[C19H39N2O3]+ |
MRUAUOIMASANKQ-UHFFFAOYSA-O |
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.902 |
125416.956313861 |
126910.86745749 |
133217.248457496 |
129008.519678621 |
137983.226042209 |
142225.178012655 |
26704.1164886224 |
26687.2625994357 |
25537.8994331328 |
25741.9798828069 |
26453.6701607065 |
24577.7858966544 |
33172.6879418945 |
31164.9477075344 |
32916.8158733423 |
27594.0550603881 |
32477.333237183 |
31758.8793071275 |
23032.0951620313 |
24501.6679800445 |
22390.3276529419 |
24666.7787429535 |
27148.2618511002 |
24279.918789099 |
48191.2718896707 |
46517.8582656858 |
48193.2819056914 |
POS_4935 |
3.132 |
344.13223 |
Coumaric acid O-glucoside |
[M+NH4]+ |
C15H18O8 |
LJFYQZQUAULRDF-FDGSXQGBSA-N |
OCC1OC(OC2=CC=C(C=CC(O)=O)C=C2)C(O)C(O)C1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.833 |
508.098081643529 |
495.465757020575 |
1091.26815025702 |
749.946632395438 |
424.145016928003 |
496.120401926631 |
68271.5246382181 |
66631.4165057045 |
64965.5025703206 |
51117.6549915241 |
68169.6234212942 |
76019.9143695776 |
6051.3749399361 |
5361.68533123782 |
1755.46518463578 |
6907.70036325822 |
7105.37378769279 |
5840.84044361394 |
1801.15093020973 |
1372.36134788201 |
2192.54185288522 |
1869.14470086094 |
1721.57971194834 |
2134.75388318196 |
14807.7727650967 |
13363.8329973867 |
14816.3926284647 |
POS_4946 |
10.94 |
344.25552 |
Bullatine A |
[M+H]+ |
C22H33NO2 |
OVXLNQAYPUEDSI-LVIQKLEBSA-N |
CCN1C[C@@]2(CCCC34[C@@H]2CC(C31)C56[C@@H]4[C@H](C(CC5)C(=C)[C@H]6O)O)C |
|
|
|
|
0.846 |
8359.47572407855 |
8605.26922334037 |
9804.50333527286 |
9557.18533458623 |
10586.0595766389 |
11414.7282810546 |
5150.20535968543 |
4096.79297702998 |
4287.14476456382 |
4676.27549614897 |
5414.87958598108 |
4560.68321061932 |
193640.128606497 |
197889.755669737 |
190506.48776652 |
194312.165601455 |
191804.472195022 |
191511.8857181 |
13249.0065834366 |
14445.9171192582 |
13954.0236544983 |
13673.5612642717 |
13769.1552226644 |
14457.6349929882 |
63572.9999955988 |
63386.6606693688 |
63739.5955846087 |
POS_4964 |
9.644 |
345.20233 |
3-[(4As,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol |
[M+H]+ |
C23H24N2O |
LEPBHAAYNPPRRA-WMZHIEFXSA-N |
CN1CCC2(CC3=NC4=C(C=CC=C4)C=C3CC2C1)C5=CC(=CC=C5)O |
Organoheterocyclic compounds |
Quinolines and derivatives |
Phenylquinolines |
|
0.753 |
20483.5815546987 |
20831.5068290665 |
22532.1835128503 |
20344.4332905556 |
21885.2910064094 |
20243.8917105538 |
20079.2505494395 |
20412.3734989307 |
20500.6746488241 |
18459.4470328127 |
20323.3863220807 |
18069.0843092307 |
14607.7793497891 |
14403.6215284993 |
10185.0350760013 |
12236.1557467999 |
11713.5330933249 |
10597.0824386718 |
10604.8910641025 |
12300.7786694671 |
11571.4984510866 |
11823.6663594077 |
12972.4687252142 |
11623.8288241386 |
16433.7484417935 |
15721.7789095466 |
16431.4267760719 |
POS_4979 |
10.849 |
345.23694 |
2-[2-[(1S,8aR)-1,4,4a,5,6,7,8,8a-Octahydro-2-(hydroxymethyl)-5,5,8a-trimethyl-1-naphthalenyl]ethyl]-, (2Z)-2-butene-1,4-diol |
[M+Na]+ |
C20H34O3 |
QKFYQBBBSKOMPQ-BKOATVBFSA-N |
CC1(C)CCC[C@@]2(C)[C@H](CC\\C(CO)=C\\CO)C(=CCC12)CO |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.863 |
595190.991700156 |
628777.014955983 |
602763.373563144 |
590211.631818602 |
557034.347256734 |
630310.14504568 |
466408.342020793 |
456802.752137034 |
458996.640502596 |
455401.180086187 |
449035.516624228 |
444617.291066223 |
486585.472982679 |
512201.494362096 |
497041.599195454 |
496551.464620626 |
502190.701895494 |
479086.284481747 |
348980.068234049 |
362617.173943736 |
361939.971602723 |
358164.299714141 |
368535.474654303 |
352237.363305639 |
493465.44707229 |
493469.319839174 |
500162.71922375 |
POS_5015 |
11.383 |
346.26883 |
Himbacine |
[M+H]+ |
C22H35NO2 |
FMPNFDSPHNUFOS-UHFFFAOYSA-N |
CC1CCCC(C=CC2C3CCCCC3CC4C2C(C)OC4=O)N1C |
Organoheterocyclic compounds |
Naphthofurans |
|
|
0.788 |
34309.6857764822 |
33276.995697589 |
35364.195865768 |
38948.7969770104 |
34093.7993812543 |
34862.635279507 |
6384.24709100747 |
7345.72287343109 |
6969.62897373099 |
6709.99692319568 |
6786.9365435388 |
6666.2827966499 |
465713.067501013 |
437587.431319057 |
437524.013532638 |
437794.321309325 |
453580.251534926 |
447836.087258829 |
156658.769955094 |
161002.95505734 |
171206.124154384 |
159603.106408321 |
163862.655178507 |
168073.365474823 |
150846.311170912 |
154380.867813261 |
154381.906039494 |
POS_502 |
12.559 |
137.12949 |
(-)-alpha-Terpineol |
[M+H-H2O]+ |
|
WUOACPNHFRMFPN-SECBINFHSA-N |
CC1=CC[C@H](CC1)C(C)(C)O |
Lipids and lipid-like molecules |
Prenol lipids |
Monoterpenoids |
|
0.854 |
109572.148576202 |
115802.892547873 |
121543.545313347 |
95975.2115961043 |
110200.319938137 |
102113.29210805 |
67644.0732526439 |
62630.8485569841 |
66810.0316535049 |
65586.0426004871 |
60044.7144456876 |
60945.7528572056 |
131848.815946576 |
138284.503043871 |
149815.120428076 |
164456.830375925 |
151770.26811002 |
168837.182505066 |
107730.629027994 |
125269.61410407 |
119142.993803313 |
115734.23379047 |
116738.011540843 |
121029.875634499 |
122416.884528247 |
137691.107893193 |
122219.123933752 |
POS_5021 |
5.133 |
347.07224 |
Limocitrin |
[M+H]+ |
C17H14O8 |
IBXCKSUZOFKGSB-UHFFFAOYSA-N |
COC1=C(O)C=CC(=C1)C2=C(O)C(=O)C3=C(O2)C(=C(O)C=C3O)OC |
Phenylpropanoids and polyketides |
Flavonoids |
Flavones |
|
0.869 |
266.71838874569 |
338.689660618863 |
265.650307901769 |
368.021296766411 |
388.092306561379 |
504.797095393296 |
55132.9062659894 |
54336.8405845698 |
57148.4860008319 |
58028.7067063072 |
62292.5854588348 |
62439.0188305345 |
1037.81242727237 |
1375.23933099402 |
1755.07597115649 |
1837.70355624727 |
1504.27145545762 |
325.045462145421 |
1797.20743348011 |
1305.51683758366 |
1486.24800963678 |
2064.68405633459 |
1387.9722522769 |
1708.66389705051 |
13971.1717182342 |
14327.5839421834 |
13943.7464097995 |
POS_5039 |
9.721 |
347.21854 |
Corticosterone |
[M+H]+ |
C21H30O4 |
OMFXVFTZEKFJBZ-HJTSIMOOSA-N |
CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)CO |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Hydroxysteroids |
C02140 |
0.718 |
46905.0239367716 |
47886.0192502291 |
49250.04937631 |
50057.8354186606 |
52748.4778948976 |
55288.0299217442 |
170106.395384205 |
171943.912952194 |
159508.907154794 |
168358.174977404 |
169297.372505677 |
162884.212572052 |
54452.2887277759 |
58745.6185508968 |
53710.4373489187 |
58680.6149994281 |
60188.6505264347 |
59277.8839205071 |
35483.0127315866 |
40841.8180243809 |
39635.5239235209 |
37845.1954300246 |
35818.5985858964 |
38246.0169246406 |
79009.7101246681 |
56869.6729975866 |
79229.1074651933 |
POS_5064 |
7.755 |
348.27292 |
(Z)-5,8,11-Trihydroxyoctadec-9-enoic acid |
[M+NH4]+ |
C18H34O5 |
FITAKYVPWCVTII-QBFSEMIESA-N |
CCCCCCCC(O)C=CC(O)CCC(O)CCCC(O)=O |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty acids and conjugates |
|
0.765 |
9248.94907007645 |
8770.60151270741 |
8318.30584553902 |
13807.7063827171 |
8469.14869818304 |
8933.1203020326 |
13542.7746982156 |
11731.3440435174 |
13159.7305475006 |
14390.5686522324 |
14594.6632332894 |
25978.0151552451 |
22597.4082202121 |
57109.6399307487 |
24870.0744083708 |
26224.7941031149 |
22947.0210708528 |
22336.297728956 |
20980.3301207869 |
16685.3430923677 |
6784.53165412775 |
24171.5702635728 |
8399.93762803815 |
12461.4511440065 |
15886.7260798679 |
15958.8489480119 |
16579.6352073241 |
POS_5090 |
4.189 |
349.18103 |
Imidocarb |
[M+H]+ |
C19H20N6O |
SCEVFJUWLLRELN-UHFFFAOYSA-N |
O=C(NC1=CC(=CC=C1)C2=NCCN2)NC3=CC(=CC=C3)C4=NCCN4 |
Benzenoids |
Benzene and substituted derivatives |
N-phenylureas |
|
0.807 |
11495.5863444258 |
15536.8113147291 |
10347.5293774749 |
15115.9406965262 |
15914.3315111546 |
18782.6155091521 |
23724.6797223549 |
23314.4363928502 |
23717.1691983728 |
21349.2457714288 |
23465.6063127304 |
21756.217178275 |
23605.3997097665 |
25046.2979967049 |
26409.6863640459 |
24183.4715652461 |
28818.1360013932 |
23717.5306277589 |
11502.3671669476 |
15185.9026304386 |
15266.0150682923 |
14048.1351112019 |
11005.0899243467 |
13196.0377248351 |
19708.7817163905 |
18254.5497537088 |
19715.7607197522 |
POS_5100 |
11.274 |
349.21225 |
Bexarotene |
[M+H]+ |
C24H28O2 |
NAVMQTYZDKMPEU-UHFFFAOYSA-N |
CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(O)=O)C(C)(C)CCC2(C)C |
Lipids and lipid-like molecules |
Prenol lipids |
Retinoids |
|
0.812 |
9704.60937025672 |
9950.7738571008 |
11829.4224454888 |
8545.47113251783 |
8579.30053294854 |
9193.19945008644 |
11672.5204160255 |
11884.1735396355 |
10655.3700181026 |
12171.5644628366 |
10750.8260608497 |
10521.0137157233 |
9181.20722362372 |
10020.1578463918 |
9007.77829541472 |
8611.8918944184 |
11838.1448492464 |
9371.80763294072 |
9984.63821364765 |
10396.4364584718 |
10511.535175323 |
9100.61294287251 |
12272.2909046872 |
9796.24639504231 |
10467.2615872406 |
10544.9592703549 |
10544.7418755933 |
POS_5108 |
8.635 |
349.23608 |
(5beta,8alpha,9beta,10alpha,13alpha)-18-Methoxy-18-oxokauran-17-oic acid |
[M+H]+ |
C21H32O4 |
YDAVVXOXSSFVPF-BBBHLOGDSA-N |
COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]34C[C@@H](CC[C@@H]23)[C@@H](C4)C(O)=O |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.764 |
115555.799187873 |
118963.425510365 |
117240.122856908 |
118733.453727331 |
125860.979314472 |
125986.271754094 |
8457.55968307691 |
9813.08648914906 |
9102.15384761706 |
8196.9553894271 |
12676.1798194808 |
10709.6545921219 |
4407.11942340952 |
5530.56329112213 |
5622.12682997247 |
5183.28685294312 |
5327.90684907818 |
5430.36873455636 |
3097.26067632852 |
4089.91047902838 |
4401.64796951634 |
4528.89319229899 |
5129.70923008728 |
4715.85636693917 |
33847.9839732814 |
33338.1923255034 |
33334.6569920674 |
POS_512 |
0.68 |
138.05447 |
Trigonelline HCl |
[M+H]+ |
C7H7NO2.HCl |
TZSYLWAXZMNUJB-UHFFFAOYSA-N |
C[N+]1=CC=CC(=C1)C(=O)O.[Cl-] |
|
|
|
|
0.945 |
1642475.30820196 |
1679651.02720094 |
1581144.46968144 |
1686434.02986527 |
1707801.68290187 |
1743506.44535684 |
2245882.8378127 |
2215639.31384226 |
2264606.79135119 |
2278271.30659341 |
2198677.61133314 |
2318839.33331073 |
1334882.33517709 |
1286610.26674014 |
1355939.29465428 |
1366718.27800041 |
1118687.80811711 |
1341914.71566477 |
762973.263533914 |
753092.33766389 |
826311.393811254 |
803571.958003812 |
758582.210858888 |
793834.380528904 |
1458333.28532281 |
1471352.57184806 |
1471340.19625391 |
POS_5122 |
11.674 |
349.27396 |
8-[5-(Acetyloxy)-3-methylpentyl]octahydro-4,4,8a-trimethyl-7-methylene-2(1H)-naphthalenone |
[M+H]+ |
C22H36O3 |
LZGVQJDYLAUCGI-UHFFFAOYSA-N |
CC(CCOC(C)=O)CCC1C(=C)CCC2C(C)(C)CC(=O)CC12C |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.793 |
18171.6880612334 |
12266.4246702332 |
12856.0555390415 |
9595.87038186464 |
8612.01351406496 |
8004.83344928015 |
1681027.24652738 |
1677579.76496069 |
1789398.80044528 |
1725552.131116 |
1799414.76362191 |
1798854.99310109 |
137270.929187621 |
131883.994693934 |
149065.329434149 |
137786.000736273 |
146139.479969616 |
133602.387164603 |
171991.861998197 |
163580.220796231 |
177015.431879915 |
177999.778202608 |
185313.940679612 |
178768.457484966 |
519880.879707506 |
519977.180141267 |
524619.06281584 |
POS_513 |
1.549 |
138.08955 |
Tyramine |
[M+H]+ |
C8H11NO |
DZGWFCGJZKJUFP-UHFFFAOYSA-N |
NCCC1=CC=C(O)C=C1 |
Benzenoids |
Benzene and substituted derivatives |
Phenethylamines |
C00483 |
0.946 |
890.461562465963 |
470.114402202722 |
827.374179241397 |
697.619779651715 |
1269.53770378527 |
537.084559960977 |
40336.7120036781 |
39327.703771785 |
38929.3076460278 |
40373.8636911574 |
40386.3244942884 |
42719.4740367624 |
112602.465632937 |
110190.777880997 |
112106.594900363 |
114913.469870027 |
107013.074085291 |
116259.84470431 |
92140.0668360053 |
96233.1033983574 |
97923.5717326679 |
97844.1894437659 |
90626.2712663104 |
102967.323677157 |
58182.2812533589 |
56359.6663179155 |
56334.5330282454 |
POS_5147 |
0.678 |
351.06851 |
2',5,6-Trimethoxyflavone |
[M+K]+ |
C18H16O5 |
IQWXFMQSQNSHKI-UHFFFAOYSA-N |
COC1=CC=C2OC(=CC(=O)C2=C1OC)C3=C(OC)C=CC=C3 |
Phenylpropanoids and polyketides |
Flavonoids |
O-methylated flavonoids |
|
0.722 |
72311.9657549522 |
80124.6404133089 |
69204.3166449222 |
76936.8636132301 |
79321.6820493969 |
80313.1232058889 |
109960.149670726 |
113216.261862537 |
121019.881852391 |
120400.919291261 |
118629.139436208 |
119392.176833308 |
65020.3200544395 |
63418.0827713416 |
63051.4462409144 |
67073.7385338698 |
57256.6858511417 |
66426.0072142771 |
153289.020605485 |
151846.235690433 |
155235.333186089 |
155904.123799935 |
139322.695878605 |
167291.593936255 |
91548.542753462 |
94650.9658649105 |
94657.4175826001 |
POS_5150 |
2.694 |
351.10706 |
1-(4-Hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one |
[M+Na]+ |
C15H20O8 |
NPAQHLFPEOMKAL-UXXRCYHCSA-N |
OCC1OC(OCCC(=O)C2=CC=C(O)C=C2)C(O)C(O)C1O |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty acyl glycosides |
|
0.777 |
12238.0019414265 |
10745.7866405411 |
12833.8781947402 |
13359.520429741 |
11667.7401184346 |
13078.7042687358 |
6305.09392407287 |
4795.25282210364 |
5343.90211310426 |
5676.73636236471 |
5652.40373669438 |
6255.26672167718 |
6282.60147094221 |
6393.39873593345 |
5928.61077989389 |
6849.66661697633 |
5901.26302132345 |
6884.4530573846 |
6256.91161017809 |
5756.63470336645 |
6346.57134399147 |
6194.72980589819 |
5944.65575710284 |
6320.09791144106 |
7557.21537534151 |
7012.5666793046 |
7560.31469292394 |
POS_5152 |
6.078 |
351.1188 |
6a,7,8-Trihydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione |
[M+Na]+ |
C19H20O5 |
CRULJZWXPCYLAC-UHFFFAOYSA-N |
CC1CC(=O)C2=C(CCC3(O)C(O)C4=C(C=CC=C4O)C(=O)C23)C1 |
Benzenoids |
Tetralins |
|
|
0.715 |
5474.91749650216 |
6181.37354987291 |
5381.887990654 |
5679.69565695357 |
6044.42987825525 |
5547.45579570358 |
2293.71002470799 |
13280.4805253889 |
12420.3377663771 |
12614.6803579238 |
10895.7599791117 |
14634.4010016362 |
314.508886087145 |
234.711890273513 |
151.975439920876 |
516.131350258482 |
679.005585431035 |
467.779024074946 |
455.852115781672 |
2040.45034352071 |
197.13149606648 |
187.820916751251 |
706.722939969144 |
527.335794037188 |
2897.00001093247 |
3308.15603961295 |
2169.84148459832 |
POS_5164 |
2.946 |
351.1998 |
Vinpocetine |
[M+H]+ |
C22H26N2O2 |
DDNCQMVWWZOMLN-UHFFFAOYSA-N |
CCOC(=O)C1=CC2(CC)CCCN3CCC4=C(C23)[N]1C5=CC=CC=C45 |
Alkaloids and derivatives |
Eburnan-type alkaloids |
|
|
0.716 |
13631.066755706 |
13037.6350231866 |
13101.3464871574 |
13925.0728528596 |
15164.2445471301 |
16717.8891576511 |
977.588851278575 |
4774.82329676668 |
3220.03035054418 |
4218.71663737295 |
3958.83340253527 |
4624.81595987653 |
5539.66865144392 |
6287.37468889456 |
5714.77895148963 |
5386.06316711817 |
6533.10688270292 |
18179.6488581202 |
4727.85341004878 |
4461.65554760934 |
4189.84341180347 |
3894.97026551486 |
4424.89648686254 |
5009.70760783829 |
7156.68235664223 |
6903.10997610281 |
6902.32089880581 |
POS_517 |
4.574 |
139.03796 |
3,4-Dihydroxybenzaldehyde |
[M+H]+ |
C7H6O3 |
IBGBGRVKPALMCQ-UHFFFAOYSA-N |
OC1=CC=C(C=O)C=C1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbonyl compounds |
C16700 |
0.717 |
36200.6339473278 |
37162.1171363715 |
38992.5890976431 |
41389.8957811836 |
41775.6963760202 |
43237.2098573235 |
4342.03661833679 |
4259.83570339657 |
2148.25876158354 |
3540.04840063158 |
3243.8958047034 |
1546.03737091497 |
4930.71784850785 |
1578.74908484307 |
1371.01126978046 |
3655.98146302311 |
1592.65904118164 |
4112.12799170218 |
5995.12508321768 |
8240.32809657842 |
6212.49510475241 |
12468.3153701764 |
11371.9206901429 |
6632.38298110347 |
14122.7931340179 |
14127.6304794243 |
13485.6850021916 |
POS_5176 |
11.594 |
351.24619 |
Avocadene 1-acetate |
[M+Na]+ |
C19H36O4 |
NLBYRERHXBTBBR-UHFFFAOYSA-N |
CC(=O)OCC(O)CC(O)CCCCCCCCCCCC=C |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty alcohols |
|
0.736 |
12352.4003170704 |
9222.83961270962 |
19032.1213061505 |
12928.1916923464 |
7772.9867522574 |
10192.6813852108 |
56000.4923157986 |
54577.1822467392 |
54248.9073513681 |
57346.4098113181 |
53557.7872718891 |
56219.2645955362 |
11826.3193079382 |
16607.9576467986 |
13138.8048108621 |
16792.3430739296 |
17439.6598784869 |
12055.9767931818 |
5263.42917356921 |
7631.67293738508 |
8190.6060003447 |
8003.75161342484 |
7021.43701863799 |
7467.61656799332 |
25043.7353621458 |
25044.2786771667 |
25656.5377305309 |
POS_5183 |
13.621 |
351.25201 |
Avocadene 4-acetate |
[M+Na]+ |
C19H36O4 |
MFLWBVVCOWPUBA-UHFFFAOYSA-N |
CC(=O)OC(CCCCCCCCCCCC=C)CC(O)CO |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty alcohols |
|
0.722 |
131571.55234879 |
113304.338024968 |
103561.936192618 |
133070.542656185 |
114898.749465781 |
148598.254888908 |
122098.726587984 |
122791.906063307 |
128270.945059485 |
123023.994917586 |
130367.829375669 |
120465.377925394 |
150035.160100568 |
145946.225163052 |
156538.534462792 |
160496.680554353 |
163358.349244948 |
159777.148474276 |
99825.7301397409 |
96936.4135431241 |
99650.8091453829 |
117053.304236344 |
109421.22944849 |
102058.759228849 |
119149.601788415 |
115150.877167125 |
114958.407870376 |
POS_5185 |
12.644 |
351.26474 |
(6a)-21,21-O-Dihydroophiobolin G |
[M-H2O+H]+ |
C25H36O2 |
GUXDHNIKRQCWIE-WMZUYDDLSA-N |
C[C@@H](\\C=C/C=C(C)C)[C@H]1CC[C@]2(C)C[C@H]3C(C(=O)C=C3C)\\C(=C/C[C@@H]12)CO |
Lipids and lipid-like molecules |
Prenol lipids |
Sesterterpenoids |
|
0.753 |
7204.40992807946 |
7989.12177347745 |
25301.2147362431 |
22060.5875671612 |
24751.3557422821 |
10421.7346525574 |
155297.500364182 |
143966.487907022 |
143173.663300686 |
131136.824817003 |
156844.496092763 |
153212.555414771 |
92772.2271712557 |
77939.4190033447 |
78685.7920567558 |
92637.2564487402 |
106062.303218875 |
100782.032890999 |
88271.307334086 |
79720.4907208113 |
77860.0514861331 |
80003.0387625779 |
79380.906605036 |
76813.8864220045 |
109990.832326106 |
102896.636410265 |
102888.191510748 |
POS_5199 |
4.561 |
352.16202 |
Zeatin riboside |
[M+H]+ |
C15H21N5O5 |
GOSWTRUMMSCNCW-HNNGNKQASA-N |
C\\C(CO)=C/CNC1=NC=NC2=C1N=C[N]2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O |
Nucleosides, nucleotides, and analogues |
Purine nucleosides |
|
|
0.901 |
3094.66913630302 |
2439.22049046757 |
3329.20652960137 |
2464.34008995085 |
2764.48770155253 |
2842.60450109382 |
38795.6790652925 |
43363.1233866768 |
42726.0548550455 |
46704.7711789709 |
43269.9538301582 |
42890.9287716276 |
97778.7921204534 |
94929.6234895502 |
101325.212774434 |
104363.46878861 |
95890.5267951593 |
103473.881342648 |
33016.9708923965 |
34741.3547365942 |
35540.3056083207 |
35915.4661547734 |
35091.8711657723 |
35415.0905616318 |
43886.4519459853 |
44635.2525864064 |
44078.9868958807 |
POS_5200 |
4.736 |
352.16214 |
(2R,3S,5R)-2-[6-[[(1S,2S)-2-Hydroxycyclopentyl]amino]-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol |
[M+H]+ |
C15H21N5O5 |
GYWXTRVEUURNEW-QPIWWKSXSA-N |
OCC1OC(C(O)C1O)[N]2C=NC3=C2N=CN=C3NC4CCCC4O |
Nucleosides, nucleotides, and analogues |
Purine nucleosides |
|
|
0.816 |
3990.24745117548 |
4279.73785722126 |
4496.46124455192 |
4092.19194701982 |
4369.50964269473 |
4521.68630925284 |
13608.2134608315 |
14893.2694165402 |
14991.0507356513 |
13306.0337600161 |
13216.7962936415 |
15922.1769587631 |
40359.533024411 |
43670.9744345432 |
43165.604423413 |
43619.4208290957 |
42490.7404548428 |
41431.0862342581 |
10748.1399049022 |
11424.3420702275 |
10598.9819678736 |
10436.756691794 |
11635.5480279626 |
11637.9616901208 |
17910.1331678107 |
16769.4081326023 |
17914.4687448509 |
POS_5205 |
3.54 |
352.18417 |
Jacobine |
[M+H]+ |
C18H25NO6 |
IAPHXJRHXBQDQJ-WKMWQDDRSA-N |
C[C@@H]1C[C@@]2(O[C@H]2C)C(=O)O[C@@H]3CCN4CC=C(COC(=O)[C@]1(C)O)[C@H]34 |
Alkaloids and derivatives |
|
|
|
0.737 |
3901.35353773661 |
3926.510906599 |
4018.46188373044 |
4227.53493642453 |
5835.5962916117 |
4303.14584465152 |
15925.7105033711 |
24295.756881133 |
7609.10825391051 |
9077.04295726077 |
7223.97958429599 |
8494.24440438848 |
76304.0971218824 |
64950.1614059904 |
58701.9134724518 |
64673.7694654068 |
80056.896338453 |
56725.9100074244 |
6689.91791727668 |
2994.59597866917 |
3515.78227098974 |
7137.01116824123 |
5323.65292356518 |
3719.94239405923 |
35349.5238697001 |
34961.0135512543 |
34961.1692524871 |
POS_5230 |
3.397 |
353.08353 |
N(4)-Acetylsulfadimethoxine |
[M+H]+ |
C14H16N4O5S |
DQWIIKBKAIPUPY-UHFFFAOYSA-N |
COC1=CC(=NC(=N1)N[S](=O)(=O)C2=CC=C(NC(C)=O)C=C2)OC |
Benzenoids |
Benzene and substituted derivatives |
Benzenesulfonamides |
|
0.758 |
4699.64219575075 |
5209.07793769332 |
5265.54012952653 |
5119.65554719811 |
4636.64052491644 |
5332.90520958135 |
4010.49244816597 |
3994.3339499652 |
5233.71204677561 |
5118.98498493726 |
4388.66080527917 |
5267.09506643919 |
24142.6015768971 |
18317.2798719194 |
17658.828927607 |
21868.631788101 |
16611.6063067023 |
19418.8878037954 |
35036.951664889 |
33329.2209689392 |
37932.9017529239 |
38297.7065616099 |
34859.7774619126 |
35987.0418572323 |
13598.1347400843 |
13640.5098175247 |
13598.1454660653 |
POS_5236 |
5.688 |
353.13373 |
5'-(Furan-3-yl)-4a-hydroxy-4,7-dimethylspiro[5,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-2,2'-dione |
[M+Na]+ |
C19H22O5 |
DLHZVTVUHATYAU-UHFFFAOYSA-N |
CC1CCC2(O)C(CC(=O)C=C2C)C13CC(OC3=O)C4=COC=C4 |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene lactones |
|
0.735 |
15564.068429493 |
18288.1255593185 |
16373.9225411092 |
16884.6514373355 |
17442.2366925134 |
17184.1722498337 |
9797.07327213469 |
8809.26144831907 |
9556.68166201057 |
10028.5419109755 |
10850.2979768123 |
7276.9103842066 |
3358.80133536626 |
3438.5485979624 |
4234.90670243416 |
3139.74558321332 |
2977.99194506157 |
3246.51513930911 |
2106.36387000692 |
1688.50773669672 |
2229.87329160377 |
2739.98376604632 |
2448.74836623459 |
1768.51716665171 |
5803.84176706126 |
5810.18870197723 |
6025.07776849839 |
POS_5238 |
6.149 |
353.13547 |
3-(4-Hydroxyphenyl)propanoic acid 3-(4-hydroxy-3-methoxyphenyl)propyl ester |
[M+Na]+ |
C19H22O5 |
ZXQHQUXJMNGVJP-UHFFFAOYSA-N |
COC1=CC(=CC=C1O)CCCOC(=O)CCC2=CC=C(O)C=C2 |
Benzenoids |
Phenols |
Methoxyphenols |
|
0.785 |
14366.8752116179 |
13087.9230851205 |
13904.291143285 |
13938.2652680853 |
13923.4552979137 |
13756.865598348 |
6482.29260613497 |
3797.5061480969 |
3841.04954032655 |
3792.94463183551 |
4620.90585914181 |
6098.06878673661 |
1028.16494112266 |
892.7419941381 |
351.031350879525 |
779.052778031751 |
1057.11105428888 |
1166.76939801522 |
1328.70621623718 |
974.667115286176 |
870.353523074414 |
388.679574717253 |
753.483737279895 |
852.588473083969 |
2548.78524375907 |
3117.72348793761 |
2534.27318068878 |
POS_5244 |
3.027 |
353.17776 |
3-O-Acetylpinobanksin |
[M+K]+ |
C17H14O6 |
BJYHZSNSMVEQEH-SJORKVTESA-N |
CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 |
Phenylpropanoids and polyketides |
Flavonoids |
Flavans |
|
0.716 |
503.475161182139 |
1108.57507260338 |
1882.09565643428 |
2401.06031461879 |
5009.83052679188 |
2511.34164721591 |
28079.5773975903 |
26943.1957787605 |
11421.6468628622 |
29379.8361289929 |
27938.1080977914 |
29602.2425790939 |
104392.213351749 |
99843.5576114567 |
97472.780879756 |
96372.0284265996 |
97764.305316817 |
96649.9212430705 |
10235.2966649006 |
9231.83688630988 |
9251.4793289037 |
8707.73036125064 |
9618.3761977941 |
11285.2095675856 |
44992.0511460607 |
41343.5323886467 |
45004.8175263158 |
POS_5247 |
7.418 |
353.21875 |
Anileridine |
[M+H]+ |
C22H28N2O2 |
LKYQLAWMNBFNJT-UHFFFAOYSA-N |
CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C3=CC=CC=C3 |
Organoheterocyclic compounds |
Piperidines |
Phenylpiperidines |
|
0.723 |
18822.8716127384 |
23516.4372499184 |
23946.990056143 |
23379.8917343667 |
20695.6072048214 |
22870.6811264563 |
125780.771829922 |
123135.041095421 |
123846.300123835 |
130074.135669739 |
138733.652886621 |
140081.853310603 |
130372.556405197 |
129732.571390651 |
132291.339466948 |
126958.131760394 |
124620.957726307 |
133530.486647208 |
41976.6387419496 |
50973.3717111027 |
54580.2471968025 |
51700.3239551873 |
49697.4997122758 |
51352.8763350224 |
86507.521634786 |
84826.8370820352 |
86508.6977128883 |
POS_5249 |
8.087 |
353.22824 |
(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid |
[M+Na]+ |
C18H34O5 |
DNWUYCUUEGGVPR-CLTKARDFSA-N |
CCC=CCC(O)C(O)CCC(O)CCCCCCCC(O)=O |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty acids and conjugates |
|
0.801 |
137210.407030508 |
139944.177152358 |
191048.408736406 |
138625.424680545 |
140795.70596616 |
137624.74606106 |
162494.25397737 |
162160.594813861 |
162919.090331805 |
166838.902299224 |
156959.118356079 |
157600.292974404 |
177128.611486829 |
184486.109552408 |
178056.142167709 |
180803.141675684 |
231652.736347131 |
181870.061391343 |
133112.966191392 |
132155.641714374 |
137730.614680564 |
136928.794813204 |
193538.313260752 |
139054.030341009 |
156107.23849781 |
156107.493147758 |
156450.696562471 |
POS_5335 |
5.405 |
355.16931 |
2-(Hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol |
[M+Na]+ |
C16H28O7 |
DIPALNDKWHCLEA-UHFFFAOYSA-N |
CC(C)C1=CCC(C)(O)C(C1)OC2OC(CO)C(O)C(O)C2O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.745 |
44385.7029936093 |
41218.5104086537 |
41072.8609593225 |
39715.2192014357 |
40552.9414495704 |
39268.9369044296 |
20895.3289264481 |
28499.8886563074 |
28543.0809024199 |
21051.5598911755 |
19959.2628459408 |
16358.3411531808 |
21506.6885472125 |
7662.04984722458 |
7382.13044962463 |
6182.1679340877 |
5941.12647150206 |
6645.12634277371 |
24041.1038044833 |
17016.8236246228 |
17428.542721394 |
14507.2751172407 |
23187.9169811534 |
14334.6251914343 |
26854.4227763427 |
29877.6594627283 |
29752.6335332643 |
POS_5337 |
6.064 |
355.17218 |
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol |
[M+Na]+ |
C16H28O7 |
WBDMFFSFFQSHFV-MUGRSDNVSA-N |
CC(C)C1(CCC(=CC1)CO)OC2OC(CO)C(O)C(O)C2O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.839 |
23469.6428974629 |
20581.3302627347 |
21956.7891693569 |
23049.3116843623 |
26723.4174351147 |
21692.4893688082 |
62481.9155864868 |
59573.4361979338 |
64710.9473926559 |
63020.6472116185 |
67951.7158884745 |
66664.2589354492 |
9270.62655404952 |
9563.90883673552 |
8863.01870468855 |
9133.56438577368 |
9913.40009526983 |
11748.3647020351 |
21259.2921690409 |
23471.6078818345 |
15940.3155121829 |
20956.1210690073 |
22976.3774468154 |
18473.6847106092 |
56967.6677723901 |
54502.1693192171 |
56975.6768094472 |
POS_5356 |
11.65 |
355.28317 |
[4,6-diethyl-6-(4-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid |
[M+H]+ |
C21H38O4 |
PGURXSLSPSOJSS-ZHOBMISMNA-N |
O=C(O)CC1OOC(C=C1CC)(CC)CC(C)CC(CC)CCCC |
|
|
|
|
0.821 |
524092.316938346 |
488297.206480658 |
477424.663590942 |
489749.576060167 |
477277.34885402 |
547331.622879066 |
22606.6013280333 |
19779.1451713261 |
27761.5272622012 |
22274.7074632097 |
22552.012795117 |
24054.3439981517 |
359023.031189854 |
308472.966567342 |
374161.259471831 |
330713.507086361 |
338490.734607734 |
350567.344754316 |
966675.829037526 |
1096523.62294029 |
1037956.71431703 |
920846.746943156 |
1066147.47924279 |
1115609.59930031 |
409003.977513396 |
413344.39310387 |
412443.884531882 |
POS_5376 |
11.254 |
356.35034 |
N-(2-Hydroxyethyl)icosanamide |
[M+H]+ |
C22H45NO2 |
AUJVQJHODMISJP-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCCCCCC(=O)NCCO |
Organic nitrogen compounds |
Organonitrogen compounds |
Amines |
|
0.78 |
108994.633951306 |
112022.676432319 |
117495.473843957 |
109543.92745814 |
120915.36092328 |
116450.413440707 |
34395.0461856588 |
35060.7807367495 |
29034.1509633421 |
34980.7292704273 |
33069.6118596938 |
34661.3001208616 |
81620.2219305809 |
77717.2426169207 |
75667.2900917381 |
79619.3288365562 |
74368.535187086 |
76090.9648424658 |
128653.828460092 |
136651.031857559 |
136372.333799846 |
141049.671071354 |
147772.708582325 |
145377.806546507 |
103073.018562356 |
103082.886545293 |
101074.238787179 |
POS_5393 |
9.256 |
357.198 |
Fibleucin |
[M+H]+ |
C20H20O6 |
KVIOMDMYQSLLQA-UHFFFAOYSA-N |
CC12CC(OC(=O)C1=CCC3(C)C2C4OC(=O)C3(O)C=C4)C5=COC=C5 |
Organoheterocyclic compounds |
Naphthopyrans |
|
|
0.755 |
127070.498805106 |
133630.03480106 |
133324.435553196 |
137638.256019417 |
143166.499211602 |
149719.28431186 |
131949.128881218 |
133524.817064023 |
130470.151360299 |
132366.453638333 |
141613.374926571 |
131944.875930413 |
67507.9850814415 |
71799.6969293104 |
68729.7467457107 |
67983.2131873588 |
68937.8879475645 |
69229.2598692345 |
73367.0892945227 |
77769.5043372185 |
86436.6754887966 |
77311.046704444 |
83530.8605480714 |
86262.1217199625 |
99229.1219675299 |
94895.0935446725 |
99239.7519663183 |
POS_5402 |
12.072 |
357.29688 |
Glyceryl monooleate |
[M+H]+ |
C21H40O4 |
RZRNAYUHWVFMIP-KTKRTIGZSA-N |
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO |
Lipids and lipid-like molecules |
Glycerolipids |
Monoradylglycerols |
|
0.922 |
488877.118832231 |
438514.562138125 |
491626.464269266 |
493647.450737699 |
447671.544167947 |
501446.311866365 |
28137.7792632 |
27271.7039772101 |
27933.5414831961 |
32714.3499884922 |
27674.5853405385 |
28009.2381870258 |
167453.519405023 |
158943.002438116 |
158845.19836341 |
170002.321451251 |
170723.945431606 |
177926.950411295 |
333577.020760724 |
322708.530791211 |
325561.17239493 |
366921.305767727 |
315141.189431292 |
338852.307967014 |
223059.275291841 |
223919.21572569 |
225132.578891132 |
POS_5411 |
2.762 |
358.08829 |
Indomethacin |
[M+H]+ |
C19H16ClNO4 |
CGIGDMFJXJATDK-UHFFFAOYSA-N |
COC1=CC2=C(C=C1)[N](C(=C2CC(O)=O)C)C(=O)C3=CC=C(Cl)C=C3 |
Organoheterocyclic compounds |
Indoles and derivatives |
Benzoylindoles |
C01926 |
0.722 |
38240.4330422633 |
38822.8152324202 |
34409.0155496794 |
41998.1766318582 |
45847.4028149457 |
44608.8029020069 |
68719.3726003782 |
64580.105759254 |
65558.6123079797 |
66227.8276420779 |
69875.8314825592 |
67553.9091113985 |
9582.93011041535 |
8697.13990402621 |
8312.23148229751 |
10168.7678921282 |
7608.91675093806 |
8737.95382614675 |
14166.6568276936 |
14251.1941163725 |
14581.4889461583 |
15299.0801042503 |
13715.8232978989 |
15464.4688525496 |
33353.4951207567 |
32501.4044647252 |
33356.538389133 |
POS_5437 |
4.99 |
359.14844 |
Matairesinol |
[M+H]+ |
C20H22O6 |
MATGKVZWFZHCLI-LSDHHAIUSA-N |
COC1=C(O)C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(O)C=C3)OC |
Lignans, neolignans and related compounds |
Furanoid lignans |
Tetrahydrofuran lignans |
C10682 |
0.741 |
86229.0936518676 |
82355.8449711406 |
83093.5580360535 |
86117.2795501111 |
88430.4272559398 |
87902.5553209284 |
14135.2086313635 |
11631.0273651061 |
14088.894573725 |
13173.0014053961 |
14051.0546188709 |
13752.5985337995 |
5575.19665617006 |
7052.56295481221 |
5507.59945654049 |
6534.01899251321 |
6720.85629885356 |
6344.40227795614 |
2003.51655381703 |
3553.34309120111 |
2041.6290359815 |
3448.28925988178 |
3595.47318936484 |
3412.61196163259 |
22267.674169988 |
23061.5896610774 |
22059.5317632737 |
POS_5447 |
8.188 |
359.21695 |
(2E,6E,10Z)-12-Hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid |
[M+Na]+ |
C20H32O4 |
GWVCYAYKRPLWGK-AAMZJHKISA-N |
CC(C)=CCCC(=CCCC(C)=CCCC(CO)=CCO)C(O)=O |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.743 |
16993.7628885393 |
16721.3192670787 |
18492.9760343149 |
19932.3304725185 |
17485.8920927914 |
19693.2402911046 |
48676.2585542808 |
49327.3810043072 |
57671.5937684288 |
60612.994933496 |
49616.3820149166 |
56630.2151423755 |
22779.7552615791 |
17959.8900676717 |
23281.0049230774 |
19420.1122722021 |
18755.6727675573 |
18686.2409006754 |
16912.3251663624 |
11478.4908220185 |
11477.3270432605 |
12156.0278815395 |
10932.9671041589 |
13678.9244452672 |
29327.3714548056 |
29328.7967242325 |
29898.8774535298 |
POS_5466 |
12.443 |
359.31396 |
Glyceryl monostearate |
[M+H]+ |
C21H42O4 |
VBICKXHEKHSIBG-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO |
Lipids and lipid-like molecules |
Glycerolipids |
Monoradylglycerols |
|
0.804 |
74097.223049851 |
87875.1164403119 |
82507.9091682301 |
73408.2098790924 |
76658.761764586 |
86573.1133941816 |
58346.6009782451 |
59553.9315506266 |
55274.1103910482 |
67916.141789547 |
61682.8440331215 |
69125.2638714536 |
109061.497727584 |
121791.885002921 |
96325.4437094001 |
96240.2756865953 |
103212.655794118 |
102063.648619526 |
749123.370857626 |
904374.121888257 |
826267.345393418 |
926913.240748872 |
914394.410024321 |
895785.451428581 |
211342.245677926 |
235913.201984948 |
211161.034789053 |
POS_5472 |
0.666 |
360.14984 |
beta-Gentiobiose |
[M+NH4]+ |
C12H22O11 |
DLRVVLDZNNYCBX-CQUJWQHSSA-N |
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.887 |
27209.9793809345 |
26058.9610671513 |
25348.6556619296 |
28044.7668597501 |
25880.4051330863 |
27213.727960703 |
59993.1000989649 |
66464.4038221593 |
68567.3797564247 |
64988.6765393036 |
62753.2177183624 |
66953.0702748407 |
37403.5507060319 |
37670.0646746995 |
43875.9153400522 |
36899.5013663761 |
38252.6142017356 |
39975.6138307412 |
80074.1166518535 |
78290.8135443302 |
85242.169532828 |
75648.6647780838 |
90129.4407178667 |
75233.3835908594 |
49236.5663173796 |
53624.4350997662 |
49221.9690677727 |
POS_554 |
2.892 |
144.07872 |
Tryptophol |
[M+H-H2O]+ |
C10H11NO |
MBBOMCVGYCRMEA-UHFFFAOYSA-N |
OCCC1=C[NH]C2=CC=CC=C12 |
Organoheterocyclic compounds |
Indoles and derivatives |
Indoles |
C00955 |
0.715 |
36590.6011667893 |
45729.2666502384 |
47648.0938860098 |
37753.0601545021 |
53466.0019646814 |
49742.3675698175 |
90794.4697631625 |
73833.5521600878 |
73152.5167157836 |
71293.5736731959 |
69278.4083267421 |
95400.7703234786 |
108347.737414129 |
102204.578797271 |
108885.720439871 |
101543.761796779 |
105967.79114779 |
104252.396058889 |
92918.9090950445 |
93994.9130135866 |
97757.5525688247 |
98266.6284541744 |
100686.727429016 |
102441.847192918 |
78906.4629217888 |
78909.5723891916 |
79192.6012658243 |
POS_5545 |
7.663 |
363.21219 |
Hydrocortisone |
[M+H]+ |
C21H30O5 |
JYGXADMDTFJGBT-VWUMJDOOSA-N |
CC12CCC(=O)C=C1CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C23 |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Hydroxysteroids |
C00735 |
0.747 |
10001.9552483724 |
10640.8098058277 |
10843.2803245728 |
10060.5384439325 |
10690.9633429167 |
11237.8682481884 |
34138.7469461534 |
31783.681158214 |
34318.8556418753 |
34865.9826499396 |
32826.9012788947 |
33460.2189890607 |
3948.06961825087 |
4368.97454381003 |
4342.89335357478 |
4012.70886658957 |
5565.63272926082 |
4687.50226980607 |
2809.34564591021 |
776.434604116605 |
2829.24748372122 |
1540.52816552876 |
3632.39229037687 |
2357.29474204505 |
14914.336068696 |
14296.6059527372 |
14915.1113241471 |
POS_5556 |
13.945 |
363.28543 |
2-Methoxy-4-pentadecylbenzoic acid |
[M+H]+ |
C23H38O3 |
HDGBHYXZLPCUJI-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCC1=CC=C(C(O)=O)C(=C1)OC |
Benzenoids |
Benzene and substituted derivatives |
Benzoic acids and derivatives |
|
0.717 |
47094.3581218504 |
45330.1207136053 |
70983.2574027772 |
49950.4103804857 |
42446.8185447012 |
48278.0439237972 |
119016.139569618 |
91264.0211704718 |
98910.4578277155 |
92027.4331931339 |
103418.609357587 |
109301.104365915 |
47982.2094301029 |
59268.096402078 |
52328.4857608918 |
60131.5084823584 |
55555.9126325599 |
118394.344099081 |
31607.3295573647 |
34587.8167173563 |
25147.0526604204 |
30000.4880957687 |
33561.9991818864 |
26082.1458655079 |
67511.0297415955 |
67511.8862270382 |
69469.9478583016 |
POS_5561 |
11.313 |
363.30963 |
Tetraethylene glycol monododecyl ether |
[M+H]+ |
C20H42O5 |
WPMWEFXCIYCJSA-UHFFFAOYSA-N |
CCCCCCCCCCCCOCCOCCOCCOCCO |
Organic oxygen compounds |
Organooxygen compounds |
Ethers |
|
0.818 |
135202.057826448 |
132098.824148691 |
171001.128516686 |
137619.481490581 |
137485.915039603 |
139759.328172534 |
121509.010531892 |
119981.041885749 |
124104.149954581 |
119623.22397111 |
121416.643939019 |
128148.358744435 |
131141.580608079 |
121926.204923244 |
120740.33825049 |
125195.682792961 |
157971.172747327 |
126282.956117799 |
118123.36951433 |
114972.589743285 |
122339.21445772 |
113815.994857574 |
153177.318562272 |
117703.335107348 |
134511.428231296 |
131269.063742133 |
131552.554237653 |
POS_5584 |
0.659 |
365.10413 |
Sucrose |
[M+Na]+ |
C12H22O11 |
CZMRCDWAGMRECN-UGDNZRGBSA-N |
OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
C00089 |
0.95 |
98953.4177336246 |
102769.89228408 |
92760.8382207074 |
99074.0677478531 |
102478.173081473 |
99968.0259548462 |
331893.667209769 |
329523.405293907 |
353384.421476896 |
336305.210288269 |
338427.9508087 |
347007.939017839 |
108820.241976447 |
100185.415567636 |
106327.193601357 |
102692.007556518 |
96702.0715137935 |
114795.092666221 |
480782.83283544 |
466170.282353427 |
495615.032485531 |
486948.729633813 |
449497.630656846 |
519933.134646298 |
222917.220791906 |
228044.079704406 |
226040.000064759 |
POS_5585 |
4.23 |
365.11761 |
(7E,13E)-9,15-Dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione |
[M+Na]+ |
C16H22O8 |
MJMMUATWVTYSFD-YDFGWWAZSA-N |
CC1CC(=O)OC(C)C(O)C=CC(=O)OC(C)C(O)C=CC(=O)O1 |
Phenylpropanoids and polyketides |
Macrolides and analogues |
|
|
0.801 |
42689.3907317909 |
45073.7451190997 |
41809.0852748976 |
43080.3443019379 |
43054.452128814 |
44503.3998400871 |
8391.77406652096 |
6665.97797181169 |
7226.19053551414 |
6384.48215012983 |
6932.0672545892 |
6082.73912837061 |
2103.18767173411 |
2282.99762432552 |
2111.59073701672 |
1643.60211063612 |
1867.57280609302 |
1700.25336057903 |
3772.63091452298 |
4439.30312447604 |
3768.37968156024 |
2962.42463881821 |
2492.99060290306 |
3281.52022294004 |
9513.26265108113 |
10133.6723518865 |
9430.81765853282 |
POS_5664 |
10.522 |
367.19705 |
Hirsuteine |
[M+H]+ |
C22H26N2O3 |
TZUGIFAYWNNSAO-AZQGJTAVSA-N |
CO\\C=C(/[C@H]1C[C@H]2N(CCC3=C2[NH]C4=CC=CC=C34)C[C@@H]1C=C)C(=O)OC |
Alkaloids and derivatives |
Corynanthean-type alkaloids |
|
|
0.751 |
11775.2507949392 |
9522.77063996627 |
12290.6056337468 |
12354.2150981256 |
10807.5443766309 |
11815.4994990119 |
13310.6079185018 |
13373.9474795454 |
13879.4303591549 |
12461.307746243 |
11882.7008514833 |
11585.8118533226 |
10374.8996948209 |
14854.3224572644 |
14187.8288076238 |
12586.7640974757 |
13687.6762946278 |
13791.5421512984 |
10877.4921346298 |
12611.1533344718 |
12786.7970998124 |
11589.2133225449 |
11983.5448035091 |
12217.0862112774 |
12166.8717491709 |
11888.8963390955 |
11960.2971545178 |
POS_5675 |
13.671 |
367.24396 |
Isomuronic acid |
[M+H]+ |
C21H34O5 |
KYSXDEQQOVVLIN-GOSISDBHSA-N |
CC(=O)CCCCCCCCCCCCC[C@H]1OC(=O)C(=C1C(O)=O)C |
Organoheterocyclic compounds |
Dihydrofurans |
Furanones |
|
0.749 |
28731.4086292735 |
21572.6711293544 |
23990.5262199786 |
24670.0368725806 |
23517.741506333 |
25411.809117594 |
220740.474137008 |
269719.326193353 |
290828.637285358 |
275455.635237674 |
267881.159481139 |
244409.2181038 |
23946.6440867153 |
29577.4524778356 |
27684.1846470928 |
17953.060841667 |
37172.1899442374 |
20420.4404726896 |
21884.17630644 |
6284.35429044591 |
6566.9894647632 |
36951.5767755997 |
7292.47645285229 |
36287.9648691319 |
77265.4379802375 |
73078.7875971406 |
72304.2282216687 |
POS_5678 |
14.283 |
367.24561 |
Muronic acid |
[M+H]+ |
C21H34O5 |
SKQHRBRVCRUFSX-MRTLOADZSA-N |
CC(=O)CCCCCCCCCCCCC[C@H]1OC(=O)C(=C)C1C(O)=O |
Organoheterocyclic compounds |
Lactones |
Gamma butyrolactones |
|
0.703 |
11689.0321970567 |
2950.20774146678 |
4270.76088033886 |
4329.44403333697 |
1502.29660561336 |
2489.84129055247 |
104624.671964496 |
139233.657360852 |
129419.33062688 |
132681.655021686 |
111191.181675077 |
137122.196974533 |
3366.18913589884 |
10481.4412482762 |
6505.42313343121 |
13014.3643568589 |
9838.8054557723 |
8476.85513149919 |
15334.1116424647 |
19576.5157019514 |
2889.97250021532 |
19755.561189682 |
18081.4459892336 |
14798.0562610678 |
63323.2056681567 |
63574.5210652932 |
63323.1458981161 |
POS_5704 |
13.771 |
367.33447 |
26-Hydroxycholesterol |
[M-2H2O+H]+ |
C27H46O2 |
FYHRJWMENCALJY-CCDZVGGQSA-N |
CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Bile acids, alcohols and derivatives |
C15610 |
0.741 |
12559.6093694268 |
4879.12910661049 |
9182.27877909416 |
7981.30175528009 |
6002.47014957504 |
6703.84871976431 |
144764.699110599 |
144600.828602064 |
148676.828967365 |
132657.528791079 |
154762.83477172 |
133572.7919888 |
45841.138825072 |
57433.740351007 |
64982.0307383611 |
56154.4694033999 |
67443.1644275749 |
48257.3861554852 |
15827.9947163663 |
14538.6108214815 |
5310.93727879609 |
23116.6067879822 |
26057.2942595724 |
81826.4594772627 |
67923.2231438439 |
67935.7960390576 |
66597.7876040581 |
POS_5712 |
4.087 |
368.17636 |
Jacobine N-oxide |
[M+H]+ |
C18H25NO7 |
NKRQJWQYBNTAEV-SAJQNFQWSA-N |
C[C@@H]1C[C@@]2(O[C@H]2C)C(=O)O[C@@H]3CC[N]4(=O)CC=C(COC(=O)[C@]1(C)O)[C@H]34 |
Alkaloids and derivatives |
|
|
|
0.769 |
16457.1777854248 |
9334.86032910974 |
18086.4187550344 |
22222.5020960831 |
20001.6062720477 |
19816.3636673675 |
230373.00036325 |
212344.430083483 |
216413.72546127 |
229169.827464498 |
222165.467268532 |
228702.290857467 |
160008.498726358 |
143412.5970938 |
158011.920935105 |
160367.432097351 |
137847.589009337 |
156586.095439989 |
26748.3408484242 |
25160.4765454583 |
26650.3065332336 |
25692.2794861259 |
26799.2303746621 |
27590.635490727 |
153113.598498785 |
148263.319142364 |
153113.520481264 |
POS_5736 |
3.506 |
369.11392 |
Dimethyl 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]butanedioate |
[M+H]+ |
C17H20O9 |
NKISQZKBGVJCKA-UHFFFAOYSA-N |
COC(=O)CC(OC(=O)C=CC1=CC(=C(O)C(=C1)OC)OC)C(=O)OC |
Phenylpropanoids and polyketides |
Cinnamic acids and derivatives |
Hydroxycinnamic acids and derivatives |
|
0.73 |
2679.32237003701 |
3272.8864840659 |
9426.85584331072 |
9895.04568843468 |
2277.30313153426 |
2134.72087075156 |
99057.1483577252 |
97277.4289473214 |
87794.3098052189 |
99718.6989189223 |
100968.340289973 |
101692.405122085 |
1410.53949277111 |
1347.67959376365 |
1914.65626071562 |
1771.45485801249 |
1288.45971314726 |
843.783181987668 |
9878.36198407891 |
10213.0345732642 |
10603.1147472679 |
12264.1744139473 |
10647.2396233792 |
12043.6832861349 |
27475.4389110933 |
27764.0299439364 |
27475.4966226328 |
POS_5737 |
2.844 |
369.11526 |
(4-Hydroxy-3,5-dimethoxyphenyl)methyl-beta-D-glucopyranoside |
[M+Na]+ |
C15H22O9 |
VZSGMNVXQXYFPI-UHFFFAOYSA-N |
COC1=C(O)C(=CC(=C1)COC2OC(CO)C(O)C(O)C2O)OC |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.879 |
59061.8811405764 |
60957.5315629164 |
59634.4703977667 |
59878.0944384564 |
61279.8535419418 |
64340.0350954935 |
322882.310160967 |
316740.838220523 |
312908.975195823 |
316461.493737048 |
315417.899844562 |
306753.823632035 |
21395.2860007675 |
22056.8704072876 |
21564.1103204559 |
20576.5100632921 |
18173.2218940561 |
20398.3811985998 |
51413.4921829831 |
50034.3128446249 |
51754.8076299625 |
48013.0948151655 |
48364.1016276438 |
50833.0184844946 |
133440.208582066 |
131942.659599694 |
133009.999981963 |
POS_5745 |
4.914 |
369.13062 |
3-(3,4-Dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one |
[M+Na]+ |
C19H22O6 |
MQEOTHTYNCMSAN-UHFFFAOYSA-N |
COC1=CC(=C(C(=O)CCC2=CC=C(OC)C(=C2)OC)C(=C1)O)OC |
Phenylpropanoids and polyketides |
Linear 1,3-diarylpropanoids |
Chalcones and dihydrochalcones |
|
0.831 |
99847.6926334667 |
95439.8878233874 |
95846.5926840653 |
95604.9078030871 |
103251.021591661 |
99123.7448243897 |
7164.39715541082 |
8664.71782108382 |
10950.1809472633 |
8768.60949146109 |
7312.58557975714 |
9721.05907402259 |
3463.05649255634 |
3010.69831392916 |
2872.23857300533 |
3568.16013150103 |
2978.03826635741 |
3127.33481813444 |
4385.09511470585 |
3575.49939618996 |
3780.00208134391 |
3579.91463373528 |
4232.01202575656 |
4322.58858283629 |
18044.4657241554 |
19113.4065732731 |
18043.3587112081 |
POS_5758 |
6.071 |
369.2211 |
Hirsutine |
[M+H]+ |
C22H28N2O3 |
NMLUOJBSAYAYEM-GZRFBZBPSA-N |
CC[C@H]1CN2CCC3=C([C@H]2C[C@@H]1C(=COC)C(=O)OC)NC4=CC=CC=C34 |
|
|
|
|
0.827 |
1298.77034609778 |
1123.96629440372 |
1622.56216656556 |
613.978051263592 |
1507.84187625052 |
1557.85583218138 |
10158.7739911279 |
13422.1028809543 |
10046.4588659761 |
11185.0537058499 |
9126.49729158963 |
13147.9416629305 |
99843.9566461603 |
101731.498530976 |
86196.8139679825 |
94016.5141008233 |
98389.3749057989 |
105300.072178968 |
109095.446871896 |
115303.974118718 |
115675.084436094 |
117051.565211097 |
119416.676660368 |
121023.814026813 |
100250.615785441 |
99324.3863023666 |
100000.199134072 |
POS_577 |
2.892 |
146.05992 |
Indole-3-carboxaldehyde |
[M+H]+ |
C9H7NO |
OLNJUISKUQQNIM-UHFFFAOYSA-N |
O=CC1=C[NH]C2=C1C=CC=C2 |
Organoheterocyclic compounds |
Indoles and derivatives |
Indoles |
C08493 |
0.872 |
80875.7529257886 |
106417.856696649 |
82268.9628984414 |
87467.818584565 |
116377.834930189 |
120377.935440202 |
226961.378635996 |
218897.591086382 |
221567.886501731 |
187630.439537764 |
233707.3217651 |
241382.122805829 |
253229.971456602 |
246128.399138673 |
255939.363554295 |
251282.600135733 |
252544.015971824 |
256763.0297734 |
222142.449484364 |
229368.659684979 |
228153.629865678 |
240470.81529301 |
240172.091114939 |
254987.096918125 |
188822.740333496 |
189474.556675634 |
189470.152088751 |
POS_582 |
5.442 |
147.04202 |
Coumarin |
[M+H]+ |
|
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N |
O=C1OC2=C(C=CC=C2)C=C1 |
Phenylpropanoids and polyketides |
Coumarins and derivatives |
|
C05851 |
0.785 |
4021.20281584172 |
2757.37916242241 |
3428.64846629842 |
1993.34708229342 |
1765.84339619963 |
3539.65057643201 |
113622.283702454 |
111456.054422313 |
112070.527417575 |
113216.004373299 |
116525.700438949 |
118345.03992357 |
22773.5666177638 |
23067.3404600233 |
24202.3620072178 |
24740.5932405843 |
25157.5691810776 |
25653.8405030231 |
15167.7617368093 |
13928.7947538782 |
14438.5829179167 |
14606.4964257291 |
15530.1464067109 |
16003.1967184631 |
34535.3881172131 |
33884.5602846631 |
33880.8929984894 |
POS_5891 |
11.651 |
372.31107 |
Tetradecanoylcarnitine |
[M+H]+ |
C21H41NO4 |
PSHXNVGSVNEJBD-LJQANCHMSA-N |
CCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty acid esters |
|
0.765 |
94574.8844532479 |
101295.470527257 |
119178.028674871 |
103293.583438881 |
94428.919299705 |
121256.328937626 |
16589.7052637984 |
16691.0057076241 |
16498.5690422255 |
10020.8255810788 |
16811.0183149272 |
19983.3742394138 |
84755.0752823081 |
76811.2763158703 |
85793.8452511317 |
75617.508082113 |
72969.4948891999 |
76290.530994047 |
181866.161035437 |
216428.339710551 |
207593.18764593 |
173117.281972873 |
205432.14985239 |
218998.728523176 |
85405.1765266941 |
88050.7851171425 |
86963.0000330608 |
POS_5906 |
7.408 |
373.19458 |
3,4-Dihydro-6,8-dihydroxy-3-(10-hydroxyundecyl)isocoumarin |
[M+Na]+ |
C20H30O5 |
YLEKEQNOOIMZQM-UHFFFAOYSA-N |
CC(O)CCCCCCCCCC1CC2=C(C(=CC(=C2)O)O)C(=O)O1 |
Benzenoids |
Benzene and substituted derivatives |
Benzoic acids and derivatives |
|
0.761 |
78234.3950715476 |
79507.138488351 |
79039.639082437 |
82053.5616075643 |
83170.3497699551 |
88167.1591121849 |
389453.011674231 |
392058.965124854 |
384476.307978501 |
398947.968425359 |
387214.399956611 |
404299.799926133 |
379367.66341307 |
390312.899246179 |
392012.807727496 |
400898.173900467 |
398471.137265824 |
389232.311337271 |
120064.40181795 |
132789.970773146 |
128211.115009434 |
116826.324280866 |
136750.219703097 |
142786.111180721 |
276166.971430414 |
269473.291636145 |
276159.344427452 |
POS_595 |
0.609 |
147.07605 |
Glutamine Analogue, 1 |
[M+H]+ |
C5H10N2O3 |
ZDXPYRJPNDTMRX-UHFFFAOYSA-N |
NC(CCC(N)=O)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.928 |
102282.587451956 |
104176.722485259 |
96761.3177428296 |
104646.37339272 |
109010.409289757 |
108849.082712319 |
581333.780454437 |
575302.19648392 |
599532.929744449 |
599554.557269746 |
582965.82464941 |
594946.614046654 |
964378.163956509 |
944340.921922868 |
922392.560213442 |
977396.904013562 |
908041.419540082 |
966352.011314748 |
602726.242992194 |
612814.625009153 |
629537.378737085 |
634677.58666156 |
603578.662876801 |
607569.117897809 |
580391.148610264 |
580389.465913346 |
584170.304957047 |
POS_5977 |
11.117 |
375.26562 |
5,5,9,13-tetramethyl-7-(phenylmethylidene)tetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-one |
[M+H]+ |
C27H34O |
GTBFQOGSRWBGDY-OLVXXURPNA-N |
O=C1C(=CC=2C=CC=CC2)CC3(C)C4CCC5(C=CC4(CCC3C1(C)C)C5)C |
|
|
|
|
0.826 |
196901.67254272 |
189469.938792045 |
202176.357422898 |
276924.218319672 |
187983.533324635 |
221234.475834871 |
1069128.45868189 |
1062200.03349453 |
1093443.34741844 |
1101886.02191627 |
1144113.26023529 |
1182110.41093532 |
594506.135188467 |
541572.866804824 |
637306.973065951 |
529633.017810073 |
466255.157773125 |
629577.275954013 |
337281.687257241 |
285777.543259593 |
272482.334470574 |
260084.270952233 |
280036.498758129 |
282353.353379669 |
584163.11813139 |
613277.161537736 |
584320.215248775 |
POS_5981 |
11.169 |
375.28333 |
[5-(2-Hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate鑱 |
[M+Na]+ |
C22H40O3 |
NZKLGQRMNDHSPV-UHFFFAOYSA-N |
CC(CCOC(C)=O)CCC1C(C)(O)CCC2C(C)(C)CCCC12C |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.774 |
5202.9262520912 |
4965.73177700497 |
5189.53916479917 |
4692.18384266805 |
5509.73553749075 |
3293.8549556589 |
145730.286384535 |
151646.837320594 |
115694.468976818 |
97955.1797881139 |
131501.365445677 |
121115.705529177 |
14780.2577327501 |
14721.4418867806 |
17872.5035416043 |
19611.6212339425 |
23194.4216819516 |
21400.4239262094 |
7988.60501007822 |
13719.0270979418 |
13748.0489954203 |
14468.1832988866 |
13630.7164914518 |
16118.1924606155 |
20163.8018778143 |
16396.8956034678 |
16776.9944594472 |
POS_5992 |
7.687 |
376.25848 |
7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.04,12]dodecane-10',2''-oxepin]-8'-en-3-ol |
[M+H]+ |
C21H33N3O3 |
PVERDUFTDYLFAY-WXWVCVOLNA-N |
OC1CCC(OC21NC3=NC4(OC(C=CCC4)CC)CC5N3C(CC5)C2)C |
|
|
|
|
0.905 |
129437.273419589 |
136568.030567139 |
137050.056887058 |
138319.414213043 |
142210.977265558 |
147369.692891356 |
80911.0904692217 |
78187.4871629034 |
87081.1894072159 |
78186.4936722917 |
84772.6767173002 |
83600.012277917 |
95893.3353949243 |
93816.3683696613 |
95188.137311549 |
92543.4355064408 |
92522.0144351674 |
94095.6505054308 |
95626.6437441765 |
95414.68270477 |
95375.3720840482 |
95749.7682485597 |
94926.4764989035 |
90164.0328021121 |
128353.479425662 |
128355.023929483 |
129269.706408066 |
POS_6002 |
2.952 |
377.14151 |
Propyl 2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside |
[M+Na]+ |
C14H26O10 |
YBKPQAJLYSMOBM-HCDYWNEASA-N |
CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.799 |
13030.9761652815 |
10762.5881459801 |
13815.0962649409 |
9760.50361003741 |
13453.6682216257 |
12675.0781218601 |
4484.09408599587 |
6557.67976769764 |
4722.82779936138 |
7082.93240293089 |
5951.52954337814 |
4912.01040757292 |
6104.2865233859 |
5982.24989418165 |
5124.97947081156 |
5634.03155466733 |
3203.6719781242 |
6791.19245828858 |
5331.57786148931 |
5787.81795790602 |
3736.8037761321 |
5338.99733979379 |
4815.29398092649 |
4685.48134415559 |
6381.44055406467 |
6691.73680451875 |
6384.20999130111 |
POS_6003 |
3.175 |
377.14276 |
Xanthohumol |
[M+Na]+ |
C21H22O5 |
ORXQGKIUCDPEAJ-YRNVUSSQSA-N |
COC1=CC(=C(CC=C(C)C)C(=C1C(=O)C=CC2=CC=C(O)C=C2)O)O |
Phenylpropanoids and polyketides |
Linear 1,3-diarylpropanoids |
Chalcones and dihydrochalcones |
C16417 |
0.789 |
8789.06349353129 |
10018.8787980517 |
9029.15063245674 |
10731.3226097058 |
11076.4858197453 |
11851.6106050589 |
4991.63389225858 |
7845.61633660482 |
4809.23446139735 |
6261.18263448718 |
7201.06821408331 |
7896.91738331126 |
10160.7413641375 |
9608.69413552955 |
9701.74634317389 |
6021.70772781364 |
10262.7888017063 |
9645.64572686944 |
3783.21998854435 |
3317.8191422081 |
4102.38272154149 |
3597.37362001538 |
3372.03621353718 |
3764.16995130209 |
7330.93340379825 |
6160.29843013868 |
7329.58990670814 |
POS_6004 |
4.498 |
377.14368 |
Riboflavin |
[M+H]+ |
C17H20N4O6 |
AUNGANRZJHBGPY-SCRDCRAPSA-N |
CC1=C(C)C=C2N(CC(O)C(O)C(O)CO)C3=NC(=O)N=C(O)C3=NC2=C1 |
Organoheterocyclic compounds |
Pteridines and derivatives |
Alloxazines and isoalloxazines |
C00255 |
0.914 |
13844.4328655404 |
14986.1060360584 |
14769.829970075 |
15232.9972163414 |
15764.3546929717 |
17610.9102127653 |
203953.188770195 |
196206.436398741 |
203184.863041179 |
203258.518759237 |
212704.839661109 |
216694.788143874 |
203397.035181278 |
203878.144529092 |
202481.709393395 |
202689.306725556 |
210538.598261527 |
213092.931001763 |
84559.655725297 |
85180.9855790394 |
91403.1328052821 |
93569.0356117349 |
88462.5438348364 |
95657.8104092873 |
119648.660765927 |
118718.93331014 |
119152.999988208 |
POS_6025 |
13.177 |
377.28381 |
10'-Apo-beta-caroten-10'-al |
[M+H]+ |
C27H36O |
PJEHRCCPERVGEC-AMANCMKTSA-N |
O=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C |
|
|
|
|
0.843 |
15809.4984173575 |
12670.6726309544 |
13976.5696421635 |
13143.1890768936 |
15319.283022057 |
10893.944603766 |
452345.872515499 |
437081.651665705 |
461835.13561233 |
444322.789709103 |
449236.274405361 |
449624.051923516 |
80505.969502219 |
84249.604167094 |
87295.6088939241 |
89789.0737088959 |
93654.7402473945 |
91510.9517929184 |
89315.5206661995 |
94881.1147743326 |
88215.90160927 |
80648.9926919198 |
93348.7122234233 |
96856.2957325901 |
196132.595246697 |
180098.124480508 |
196193.369471647 |
POS_6089 |
4.439 |
380.18073 |
Droperidol |
[M+H]+ |
C22H22FN3O2 |
RMEDXOLNCUSCGS-UHFFFAOYSA-N |
OC1=NC2=C(C=CC=C2)[N]1C3=CCN(CCCC(=O)C4=CC=C(F)C=C4)CC3 |
Organic oxygen compounds |
Organooxygen compounds |
Carbonyl compounds |
|
0.743 |
28259.3487378764 |
28465.2727527503 |
28253.7274180738 |
27491.2620856399 |
31055.2629315045 |
30896.59348448 |
43519.3620544534 |
40667.8170896087 |
43122.3482257392 |
39667.5912639106 |
42445.3914929109 |
39328.0424126296 |
80812.555089215 |
77855.097769046 |
83624.7349025146 |
79895.4478194192 |
74658.3321726909 |
84495.5121578585 |
28330.3528165398 |
30353.4904869082 |
31602.5218451048 |
30293.3861262422 |
31362.9516181949 |
32316.0289308945 |
51103.7752412508 |
49933.5105385331 |
50540.9999852261 |
POS_6104 |
3.666 |
381.11398 |
3-[2-Methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid |
[M+Na]+ |
C16H22O9 |
VLHQGQCFFBCKMV-RSQMQNDGSA-N |
COC1=C(CCC(O)=O)C=CC=C1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.853 |
124767.933447075 |
112485.421244334 |
152150.100382754 |
535124.663766443 |
167344.273089666 |
611769.457852555 |
2147.24825744218 |
1571.98072034185 |
1487.88981152307 |
934.228476792393 |
1217.55608330924 |
1474.73324495158 |
52497.5652931477 |
14176.9399270082 |
12533.2459821205 |
48973.7033522639 |
14470.4692495275 |
43429.7328364143 |
11675.9821015879 |
10618.322041527 |
33887.8591650849 |
13918.3723382435 |
7040.93492007869 |
26703.1775281594 |
19721.7850313827 |
19296.8183272647 |
28181.5946185133 |
POS_6106 |
4.239 |
381.11472 |
Junipediol B 8-O-glucoside |
[M+Na]+ |
C16H22O9 |
YQZGDKAOATWZIG-YLHHEPAUSA-N |
OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC3=C(OCO3)C=C2 |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.703 |
17244.4611237139 |
17500.8567180231 |
15390.444669149 |
16540.8953509015 |
17261.0628520012 |
17014.2723291269 |
10707.1821565046 |
12417.4819630255 |
12842.537249097 |
12562.9269785131 |
11863.9021590627 |
11666.4813138506 |
4088.48912312633 |
4051.14979706523 |
4446.21984144994 |
4265.81374406163 |
3372.75055137005 |
3858.46681664306 |
9232.69083795421 |
8304.90830043589 |
9207.70309058171 |
8666.4624836787 |
8052.13765790365 |
9202.38439503535 |
9380.3118003169 |
10084.3155814538 |
9379.12071160963 |
POS_6109 |
6.333 |
381.12991 |
Fumiquinazoline F |
[M+Na]+ |
C21H18N4O2 |
SUVZUTHVKIBYOH-KPZWWZAWSA-N |
C[C@@H]1NC(=O)[C@@H](CC2=C[NH]C3=CC=CC=C23)N4C(=O)C5=CC=CC=C5N=C14 |
Organoheterocyclic compounds |
Diazanaphthalenes |
Benzodiazines |
|
0.73 |
18128.0383996806 |
18360.6618751649 |
18082.9120373237 |
19911.6494293478 |
21108.816691524 |
19935.9681494667 |
4453.23083943286 |
4303.10770187879 |
3916.37132550777 |
4784.00583791532 |
4763.31971417562 |
4499.43949329866 |
1503.40224054798 |
1914.7613880573 |
1898.92873027251 |
2003.34965675606 |
1058.35078516614 |
2418.07610613607 |
4992.1030815563 |
5634.31117121848 |
5584.08042906052 |
6128.32219890126 |
5295.89207761003 |
5963.4935206515 |
3941.94717249896 |
3626.43762299889 |
3789.99999587097 |
POS_6120 |
2.816 |
381.20718 |
4-Hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid |
[M+Na]+ |
C22H30O4 |
LSQRGMPMJOCLHX-GONBZBRSSA-N |
CC(C)=CCCC(C)=CCC(O)C(C)=CCC1=CC(=CC=C1O)C(O)=O |
Lipids and lipid-like molecules |
Prenol lipids |
Sesquiterpenoids |
|
0.803 |
1471.70998878288 |
2393.606928814 |
4157.02211478728 |
1333.36924800502 |
2259.62341967369 |
1526.86303692485 |
11674.3360724622 |
10264.965670402 |
10367.1491831511 |
10319.1616188345 |
11774.1721713827 |
11531.9775923987 |
48112.2541243149 |
49346.9325712971 |
55120.0155160241 |
50554.0254980657 |
54143.944597105 |
47511.2440507595 |
4226.29639117297 |
4537.24352846877 |
5492.51543027025 |
4874.81676744142 |
4913.19591372583 |
4342.61123531731 |
18038.5200209418 |
18038.7069307941 |
18079.022757304 |
POS_6143 |
14.255 |
381.34933 |
6-{5a,11-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H,9H,9aH-cyclopenta[a]phenanthren-1-yl}-2,3-dimethylheptane |
[M+H]+ |
C28H44 |
RZLBBMDTYXMEEP-BBCOKDAQNA-N |
C=1C(=C2C(=C3C1C4CCCCC4(C)CC3)CCC2C(C)CCC(C)C(C)C)C |
|
|
|
|
0.853 |
33977.2632459694 |
43774.8587441648 |
44508.0594317422 |
46451.8990927025 |
49395.3664641773 |
52543.6219108724 |
42144.0636746866 |
50789.0905190227 |
47368.8646383506 |
44220.8641263786 |
47644.7591448328 |
48383.5667604131 |
932305.48592816 |
695785.186111283 |
747788.875307179 |
680303.580285329 |
732586.68164239 |
694816.786771176 |
130552.9888612 |
155125.560066201 |
142861.386505011 |
149021.236587392 |
162287.303624432 |
145862.401732687 |
360890.816022998 |
335469.251747414 |
360693.740866513 |
POS_6172 |
5.195 |
383.13324 |
Junipediol A 8-glucoside |
[M+Na]+ |
C16H24O9 |
REHZVRNVHQFBAF-YLHHEPAUSA-N |
COC1=CC(=CC=C1O)C(CO)COC2OC(CO)C(O)C(O)C2O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.859 |
42799.9174674219 |
38064.1515039888 |
42250.4531325776 |
47053.8818295211 |
44936.801378538 |
49213.8444929163 |
16024.3351305995 |
12811.4672567923 |
14947.0428089481 |
11725.1227379776 |
17250.3742612067 |
27559.6571937441 |
6033.19478981047 |
6406.06944397811 |
5699.83431325845 |
5531.86777009353 |
6258.0871741731 |
5943.94177288902 |
6401.56774686284 |
6539.47297538576 |
5517.0315488821 |
5987.91182611423 |
6349.89630557187 |
6103.07986151893 |
18001.2148319291 |
18001.3403495534 |
17966.4716469026 |
POS_6175 |
5.793 |
383.14536 |
3-Methoxy-4-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]benzaldehyde |
[M+Na]+ |
C20H24O6 |
BOCUVDNZFZFUED-UHFFFAOYSA-N |
COC1=C(OC(C)CC2=CC(=C(OC)C(=C2)OC)OC)C=CC(=C1)C=O |
Benzenoids |
Benzene and substituted derivatives |
Phenylpropanes |
|
0.781 |
180415.338627169 |
184989.915723552 |
178060.536180901 |
182749.507144008 |
191130.934804806 |
185436.905919288 |
46371.3554720825 |
47171.3887034111 |
45440.3005172859 |
46180.2119426244 |
48468.6783697855 |
46292.8699641807 |
25741.2853295196 |
25920.9858893881 |
25309.876029745 |
26118.8586005133 |
24709.7805718279 |
24748.5875717463 |
27848.0456234275 |
27413.4840473205 |
26895.684680013 |
27373.2731912173 |
27306.1280018121 |
27451.0577337971 |
49917.4205518206 |
48549.8941669766 |
49451.9999833032 |
POS_6176 |
6.003 |
383.14536 |
Loratadine |
[M+H]+ |
C22H23ClN2O2 |
JCCNYMKQOSZNPW-UHFFFAOYSA-N |
CCOC(=O)N1CCC(CC1)=C2C3=C(CCC4=C2N=CC=C4)C=C(Cl)C=C3 |
Organoheterocyclic compounds |
Benzocycloheptapyridines |
|
C06818 |
0.735 |
26249.6478518694 |
25085.3040316997 |
25939.9464698158 |
25507.695338887 |
25576.8169483119 |
27288.7368264387 |
35427.7146520878 |
34548.3707648782 |
38123.1988536454 |
35245.8761865487 |
36206.6848725587 |
37905.3581859379 |
19843.3028107014 |
18331.9107349348 |
19200.3513472988 |
18558.9857787978 |
18937.0194512424 |
19397.0880317612 |
14111.8060945383 |
13624.2596302241 |
13987.7094520992 |
14170.9111126182 |
13785.9749731841 |
14966.0597011564 |
18960.629432259 |
19667.4204021704 |
18959.5459309086 |
POS_6182 |
2.925 |
383.18698 |
Isocorynoxeine |
[M+H]+ |
C22H26N2O4 |
MUVGVMUWMAGNSY-VKCGGMIFSA-N |
CO/C=C(\\[C@H]1C[C@H]2[C@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OC |
|
|
|
|
0.717 |
2429.12309073231 |
1464.55638252212 |
826.811500761452 |
651.815219889063 |
2645.5139766532 |
615.51212285616 |
635565.63208408 |
585670.388237975 |
626648.106671142 |
618867.73970921 |
664180.798612033 |
654523.089003905 |
41549.0989853579 |
38780.6668148132 |
37693.7998742785 |
37842.1369860385 |
39749.354072106 |
37926.5532836771 |
6887.59489198045 |
8086.37126306628 |
8178.37728190629 |
8375.29856975616 |
5203.82577759643 |
8427.51322326385 |
202060.248182016 |
209566.664609519 |
202069.283506841 |
POS_6183 |
2.594 |
383.18918 |
2-[1-(1H-Benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole |
[M+H]+ |
C24H22N4O |
FQFJIJMMCVBRBL-UHFFFAOYSA-N |
COC1=CC=CC=C1CC(CC2=NC3=CC=CC=C3[NH]2)C4=NC5=CC=CC=C5[NH]4 |
Organoheterocyclic compounds |
Benzimidazoles |
|
|
0.709 |
165.498020980159 |
92.5659307666022 |
331.055552405089 |
586.184802098606 |
148.235651410161 |
464.160449542371 |
324585.383837893 |
336169.009923594 |
315068.328945255 |
346996.59019819 |
318612.892445616 |
351660.190246654 |
35316.1581761405 |
35067.7153224175 |
40410.5053619112 |
31693.9672230554 |
34819.5044545215 |
30667.1392087032 |
1586.94431307032 |
645.144759854141 |
585.525649654942 |
1744.05614776794 |
1860.57029516878 |
1058.32331149415 |
69226.999965313 |
67249.4272918207 |
70102.6925428571 |
POS_6192 |
10.375 |
383.2554 |
Apo-12'-capsorubinal |
[M+H]+ |
C25H34O3 |
MWEPRWWNHJVNMU-YGWWIANTNA-N |
O=CC(=CC=CC=C(C=CC=C(C=CC(=O)C1(C)CC(O)CC1(C)C)C)C)C |
|
|
|
|
0.786 |
4954.99571441654 |
7739.72146136485 |
6801.08065666383 |
4775.23655499007 |
2707.37254413223 |
3420.31134748412 |
252847.546658079 |
206973.25561524 |
208242.365484317 |
251810.607495876 |
204310.599955984 |
220739.212778219 |
26982.0169017555 |
26865.9044057417 |
29510.5213122706 |
25952.8478407496 |
26395.212009411 |
26206.2013284728 |
17705.1671351104 |
20638.3311724265 |
19045.266849632 |
21853.0729644854 |
21804.2133757174 |
18887.5181196756 |
83294.9999720214 |
82195.5507184578 |
84395.1969552164 |
POS_6213 |
12.939 |
383.33066 |
Cholest-4,6-Dien-3-One |
[M+H]+ |
C27H42O |
XIWMRKFKSRYSIJ-GYKMGIIDSA-N |
CC(C)CCCC(C)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Cholestane steroids |
|
0.728 |
3416.68776156678 |
2931.43069010168 |
2405.80078187919 |
2435.41093362451 |
5123.94317696937 |
3218.79844479656 |
144288.691152071 |
139572.948492349 |
155455.890972565 |
93494.2921071878 |
108958.72205269 |
101612.462891748 |
20637.079965231 |
51617.9839446365 |
44026.8234238512 |
44152.2451645094 |
48320.4842757466 |
36743.2939818426 |
11010.1286061646 |
13930.6533287364 |
11952.8958711134 |
12007.1660710598 |
10880.3132594998 |
9890.86665753821 |
61136.7216853727 |
58070.274912889 |
61293.2251129328 |
POS_6216 |
13.182 |
383.36368 |
Campesterol |
[M+H-H2O]+ |
C28H48O |
SGNBVLSWZMBQTH-PODYLUTMSA-N |
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Ergostane steroids |
|
0.702 |
26237.4676450265 |
34974.6897892813 |
5726.64930487671 |
36713.8534157487 |
34952.8305178689 |
3587.39179102418 |
43348.2069575283 |
41011.4222928781 |
40928.0816850934 |
38688.5227485747 |
42222.31712762 |
42891.7828931476 |
48356.6266143355 |
41900.782349554 |
13845.9001333469 |
23416.3045605113 |
51623.2637895982 |
44425.9187414016 |
20932.3080048704 |
22720.7231326504 |
31993.6011387556 |
17887.8364032136 |
21008.3919936913 |
20406.6355510139 |
28762.0999557645 |
28790.317533327 |
29692.8027708452 |
POS_6240 |
5.677 |
385.16199 |
THYROTROPIN RELEASING HORMONE |
[M+Na]+ |
C16H22N6O4 |
XNSAINXGIQZQOO-UHFFFAOYSA-N |
C1CC(C(=N)O)N(C1)C(=O)C(CC2=CN=CN2)N=C(C3CCC(=N3)O)O |
|
|
|
|
0.727 |
175772.398336168 |
180014.356161067 |
176424.178072799 |
177085.830945149 |
185683.413222592 |
182749.189201761 |
105722.148366382 |
103299.492276656 |
100833.786456183 |
100070.850453398 |
99204.0272568457 |
92617.0660622118 |
28078.6344103738 |
32947.5595624069 |
34298.3331767392 |
32309.0457760174 |
31842.3587917388 |
27097.8896437406 |
54349.4200598484 |
56744.3950897671 |
55026.1295751169 |
55004.9200854615 |
54189.4420915618 |
58395.175969646 |
66032.5761562525 |
64036.0328839243 |
66030.2433714239 |
POS_6246 |
5.348 |
385.2186 |
Corynoxine |
[M+H]+ |
C22H28N2O4 |
DAXYUDFNWXHGBE-WMLLIFGASA-N |
CC[C@@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC)C4=CC=CC=C4NC3=O |
|
|
|
|
0.791 |
1137.39667350943 |
277.026272251543 |
638.685927361379 |
589.663710353463 |
635.20771967671 |
454.047527933115 |
4303.94287528778 |
9496.99373864705 |
4221.9116125219 |
4641.7846501471 |
3754.48101533684 |
4156.03984746952 |
137711.333736511 |
158168.470508181 |
134743.371857181 |
169301.80710839 |
130423.544716509 |
133349.769785481 |
133593.820458559 |
135715.328395151 |
140790.195012835 |
137620.089932121 |
139301.433554026 |
137525.820247645 |
57000.4231110665 |
55587.6030728903 |
57003.1698025506 |
POS_6248 |
13.369 |
385.23288 |
Bufogenin |
[M+H]+ |
C24H32O4 |
ATLJNLYIJOCWJE-CWMZOUAVSA-N |
CC12CCC(O)CC1CCC3C2CCC4(C)C(CC5OC345)C6=COC(=O)C=C6 |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Steroid lactones |
|
0.728 |
65536.6093988079 |
4850.23761211973 |
7465.35683859715 |
5911.10433497069 |
5152.98188484512 |
7184.97593639416 |
17686.2436942207 |
140690.127780217 |
133250.85122902 |
130841.288302069 |
135939.003284542 |
146038.021846742 |
8620.1391870696 |
50389.3746912132 |
51415.7454571596 |
52683.2378275513 |
50919.5369966738 |
52772.6900382045 |
67898.3771226386 |
13670.0500313907 |
13159.500511428 |
11182.6132045069 |
13820.0802773847 |
11327.6929962134 |
1898.99999604556 |
1745.13894971256 |
2036.11468194227 |
POS_6266 |
14.242 |
385.3432 |
Cholestenone |
[M+H]+ |
C27H44O |
NYOXRYYXRWJDKP-GYKMGIIDSA-N |
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Cholestane steroids |
C00599 |
0.842 |
9000.37985824602 |
15144.4382935807 |
10568.8154782462 |
10695.2011922607 |
9209.67096127855 |
12338.307386658 |
77409.1932320938 |
77671.776009543 |
74977.1859641119 |
61237.6084571883 |
72747.1947789915 |
78576.4102344885 |
221764.555005282 |
186718.464197452 |
176874.835948192 |
177589.922438709 |
218123.465494992 |
200078.136952023 |
153581.780333373 |
174507.580418292 |
157522.230354907 |
167424.044546243 |
169665.939895714 |
171367.125281285 |
124017.999932592 |
120236.542728252 |
125765.311115827 |
POS_6277 |
5.263 |
386.23038 |
(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one |
[M+H]+ |
C23H31NO4 |
ZSVLMDBFFSSVAK-WJYWFEJASA-N |
CC1CCC2C(C)(C)C(O)CCC2(C)C13CC4=C(O3)C5=C(C=C4O)C(=NC5)O |
Organoheterocyclic compounds |
Isoindoles and derivatives |
Isoindolines |
|
0.702 |
484.520734483078 |
868.074576920472 |
2020.52724223867 |
893.012871271934 |
704.427585777769 |
2098.99696696746 |
206595.218498502 |
192301.803261762 |
185389.227102875 |
189234.309543429 |
177430.900247754 |
170419.805431123 |
10440.2379913103 |
13257.0440175863 |
12349.1580898133 |
9699.17770725385 |
11277.0852137604 |
8372.42962415162 |
16588.1569593409 |
18661.6988058998 |
15916.7059686104 |
14460.966172693 |
11677.8346981533 |
10641.0141578909 |
68372.6465560254 |
33279.9325323408 |
68339.6075800171 |
POS_6299 |
13.774 |
387.24762 |
Bufalin |
[M+H]+ |
C24H34O4 |
QEEBRPGZBVVINN-NFFSADEVSA-N |
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]3(CC[C@H]4C5=COC(=O)C=C5)O)C)O |
|
|
|
|
0.775 |
56433.0301761657 |
25369.4364707647 |
25930.2000292246 |
23509.6979053769 |
20781.1249893484 |
23249.0093155854 |
158195.122388675 |
362031.815660109 |
213298.899291563 |
337431.664515654 |
335005.625279174 |
287524.043718471 |
75829.0865142401 |
86026.2899686785 |
111230.3268157 |
104421.014083758 |
105963.710752514 |
95545.4046089638 |
59607.0155420239 |
54174.618519784 |
55948.8666670975 |
83348.180782751 |
59861.1797627688 |
62995.1046624443 |
133919.758785135 |
138472.317480276 |
138340.083448302 |
POS_636 |
9.708 |
149.02303 |
Phthalic anhydride |
[M+H]+ |
C8H4O3 |
LGRFSURHDFAFJT-UHFFFAOYSA-N |
C1=CC=C2C(=C1)C(=O)OC2=O |
|
|
|
|
0.806 |
2550736.77275838 |
2429504.65688878 |
2966176.14322488 |
3094993.32913318 |
2525387.74334988 |
2656223.83105045 |
1870027.73410926 |
1450989.97728083 |
1842193.03171829 |
2003675.26572402 |
1996913.16435195 |
1899476.03913021 |
2439908.21972819 |
2412574.26280437 |
2589238.12830951 |
2437773.8477365 |
2731301.79452854 |
2167070.37716022 |
2510202.72832306 |
2181451.11278126 |
2091886.51122986 |
1995410.83096551 |
2457089.15400528 |
1983945.6931742 |
2159608.61768435 |
2161012.75657531 |
2261970.7633359 |
POS_638 |
10.112 |
149.05751 |
3,4-Dihydrocoumarin |
[M+H]+ |
C9H8O2 |
VMUXSMXIQBNMGZ-UHFFFAOYSA-N |
O=C1CCC2=C(O1)C=CC=C2 |
Phenylpropanoids and polyketides |
3,4-dihydrocoumarins |
|
C02274 |
0.701 |
17812.6196600354 |
16163.5662201184 |
16745.0068717551 |
14527.9478126712 |
15500.3462862181 |
14561.7267833683 |
17082.0086395644 |
16964.1724572318 |
15827.3452468971 |
12342.1774298973 |
15405.5509679535 |
16984.2056085948 |
17470.0086267188 |
14980.0810609485 |
15191.4730193226 |
15137.2966914415 |
15976.6261164861 |
14639.961029034 |
15748.5424346019 |
15772.4295317674 |
13803.4705295209 |
16587.9024115653 |
13389.6109153751 |
12507.2655786562 |
16304.2506567915 |
18023.7936891724 |
16305.8254999151 |
POS_6402 |
12.482 |
391.28073 |
Dioctyl phthalate |
[M+H]+ |
C24H38O4 |
MQIUGAXCHLFZKX-UHFFFAOYSA-N |
CCCCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCCCCC |
Benzenoids |
Benzene and substituted derivatives |
Benzoic acids and derivatives |
|
0.944 |
117069.981645843 |
128412.514283592 |
131730.41317168 |
143707.133166038 |
101953.289748503 |
112102.4916665 |
131538.335777905 |
105091.974307041 |
106856.326287495 |
131673.103447954 |
86285.5039055683 |
144226.710818218 |
101605.101128906 |
112633.200794964 |
101876.659315095 |
116140.448313297 |
110012.68519561 |
119571.563070515 |
116622.093243714 |
134756.508942126 |
123817.569533963 |
119152.447506118 |
134555.160984878 |
110080.144139768 |
113453.726174301 |
107604.864339548 |
107450.872617006 |
POS_6447 |
11.574 |
393.27728 |
4,9,13-trimethyl-15-(2,6,6-trimethylcyclohex-1-en-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenoic acid |
[M+H]+ |
C27H36O2 |
VIAXZJZCXWZOOV-KSMLSKHQSA-N |
O=C(O)C=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C |
|
|
|
|
0.747 |
5697.13392453926 |
2645.94153474072 |
335.78431238305 |
3233.67355343955 |
2636.13658246604 |
3032.89605490036 |
122665.393393575 |
121472.665825352 |
128593.94100072 |
127886.829464604 |
124750.573995737 |
137363.070030782 |
46021.5423644924 |
44598.1749588631 |
44351.0684137517 |
50504.3308115247 |
43515.0440780152 |
49107.3230882107 |
17269.4316479863 |
18736.7570000991 |
17981.4399018097 |
17504.6162455587 |
20325.0805958365 |
15969.580090515 |
49044.7762135818 |
52326.3896795983 |
52313.1351647086 |
POS_6475 |
4.357 |
394.19669 |
Glutamyl-valyl-phenylalanine |
[M+H]+ |
C19H27N3O6 |
FVGOGEGGQLNZGH-DZKIICNBSA-N |
CC(C)C(N=C(O)C(N)CCC(O)=O)C(O)=NC(CC1=CC=CC=C1)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.799 |
1279.12566285967 |
2302.92395056027 |
763.857500010329 |
2579.36673876674 |
1484.27627174169 |
1672.41115718724 |
30135.0096931835 |
33115.5474622919 |
35311.6382067247 |
35050.6446690345 |
37118.8859886881 |
41235.3257379855 |
69782.1293598392 |
50535.7624229749 |
53202.4373110132 |
34622.661848745 |
68049.9431800498 |
53936.9998558063 |
4124.20532011123 |
3089.59212371597 |
3876.35305550006 |
4362.79808558257 |
5130.58913033376 |
5805.31833591264 |
13988.3228629946 |
18845.3240121144 |
14034.0814946366 |
POS_6489 |
5.539 |
395.10727 |
Tangeretin |
[M+Na]+ |
C20H20O7 |
ULSUXBXHSYSGDT-UHFFFAOYSA-N |
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(OC)C(=C3OC)OC)OC |
Phenylpropanoids and polyketides |
Flavonoids |
O-methylated flavonoids |
C10190 |
0.813 |
995.603914784073 |
786.153761647852 |
899.137061748658 |
1638.58666281513 |
1333.94694412148 |
919.861612147149 |
19112.366796807 |
18784.0309188344 |
19199.2158566627 |
18714.8009297133 |
19914.0916080793 |
20331.1616236649 |
68687.5611607844 |
68604.4665607377 |
67805.4560899429 |
65495.3859944647 |
67493.0178128981 |
66181.3208599965 |
51152.199150122 |
51819.419688835 |
52328.4504197693 |
51192.6296613778 |
51429.8282713843 |
52972.7585433174 |
31349.4772339871 |
30295.0607513898 |
31347.6230032414 |
POS_6493 |
3.889 |
395.13202 |
Syringin |
[M+Na]+ |
C17H24O9 |
QJVXKWHHAMZTBY-GCPOEHJPSA-N |
COC1=C(OC2OC(CO)C(O)C(O)C2O)C(=CC(=C1)C=CCO)OC |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.812 |
456717.041312424 |
473346.570892662 |
464239.00093095 |
482930.095664559 |
494064.468300219 |
501213.707702975 |
74619.6134282901 |
72251.4583101477 |
68257.8991260869 |
74822.9931426606 |
74689.940657708 |
118074.816565114 |
38491.3198535808 |
23337.4840237425 |
27814.2033529237 |
34265.5460346382 |
36539.8954666446 |
34572.0795735913 |
143016.292557602 |
137279.870153511 |
151341.374827709 |
156691.89295942 |
198506.492485617 |
204241.246367333 |
97227.1491233206 |
97228.4789617613 |
98372.8969052803 |
POS_6497 |
5.008 |
395.17758 |
Veraguensin |
[M+Na]+ |
C22H28O5 |
JLJAVUZBHSLLJL-GKHNXXNSSA-N |
COC1=C(OC)C=C(C=C1)[C@@H]2O[C@@H]([C@@H](C)[C@@H]2C)C3=CC(=C(OC)C=C3)OC |
Lignans, neolignans and related compounds |
Furanoid lignans |
Tetrahydrofuran lignans |
|
0.77 |
544.906897257659 |
913.43002562763 |
1232.87287696177 |
4808.27757415311 |
996.831206186264 |
3714.8590518476 |
108432.278210193 |
99890.561727474 |
99819.6313520095 |
101961.211960103 |
101994.47669812 |
102113.750562935 |
9125.01293613082 |
9859.43176840209 |
10029.0986385123 |
9567.0895015294 |
8774.5171804104 |
9601.11855258476 |
3793.28984199596 |
3099.45976106466 |
3698.99384499706 |
3114.39377640085 |
1621.02506414019 |
3006.59602970065 |
44467.6251246722 |
44929.8518651338 |
44927.8294178092 |
POS_6523 |
13.951 |
395.36276 |
alpha-Spinasterol |
[M+H-H2O]+ |
|
JZVFJDZBLUFKCA-FXIAWGAOSA-N |
CC[C@H](\\C=C\\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Stigmastanes and derivatives |
|
0.776 |
69045.5620584473 |
47781.6023623883 |
45377.3672518354 |
39843.293430882 |
59849.8501863555 |
41548.4972887373 |
267371.15665467 |
249727.803083707 |
221339.711501001 |
198543.95425238 |
212909.319730633 |
209844.950308978 |
207260.372010402 |
242063.71832599 |
237578.403454505 |
212277.815069791 |
197314.649172868 |
211826.155652037 |
86557.4928593761 |
87244.4011955653 |
106291.17425538 |
141679.678406887 |
124268.019662841 |
137256.518430405 |
136643.050902198 |
134523.811879497 |
143815.533496705 |
POS_6532 |
11.423 |
395.36664 |
Fucosterol |
[M+H-H2O]+ |
|
OSELKOCHBMDKEJ-UHFFFAOYSA-N |
CC=C(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Stigmastanes and derivatives |
|
0.799 |
316393.313364894 |
20040.3607877644 |
30629.6824257297 |
30627.4757202885 |
25984.1148159741 |
10337.432399868 |
36143.7039064924 |
119524.499646782 |
124557.340118896 |
137220.132684335 |
126199.708890133 |
57627.1509493008 |
9099.23249576872 |
675021.089655764 |
566472.737935936 |
441907.506736441 |
465528.595965198 |
524187.925799923 |
111815.822525349 |
74379.5452231053 |
44683.8519031211 |
75125.1395753936 |
34910.8056634578 |
41716.0583795566 |
1286.99441220167 |
1358.56737588652 |
1382.93325019451 |
POS_6559 |
3.75 |
397.09094 |
3',5-Dihydroxy-3,4',5',7-tetramethoxyflavone |
[M+Na]+ |
C19H18O8 |
LLDTYMGZAXZDDU-UHFFFAOYSA-N |
COC1=CC(=C2C(=O)C(=C(OC2=C1)C3=CC(=C(OC)C(=C3)O)OC)OC)O |
Phenylpropanoids and polyketides |
Flavonoids |
O-methylated flavonoids |
|
0.701 |
40783.0066909616 |
36414.7188334904 |
32411.9499512644 |
51137.3958391918 |
58113.992808786 |
57328.1794902636 |
1350.01162492034 |
1366.66276057327 |
974.721858013666 |
1890.55228381774 |
1198.16180592764 |
1995.41169368549 |
4721.89721153924 |
2316.39209723012 |
2879.22491384763 |
2664.01546064455 |
2190.85753687597 |
2520.8029394035 |
3380.67181916053 |
2778.5166685052 |
5306.47310177562 |
3671.44733441461 |
5732.66199621102 |
3562.40639935451 |
5226.69803049811 |
5539.59019078862 |
5226.17187900491 |
POS_6568 |
5.653 |
397.16281 |
1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate |
[M+Na]+ |
C21H26O6 |
UWNADLMLMRTPFL-UHFFFAOYSA-N |
CC(=O)OC(CCCCC1=CC=C(O)C(=C1)O)CCC2=CC=C(O)C(=C2)O |
Phenylpropanoids and polyketides |
Diarylheptanoids |
Linear diarylheptanoids |
|
0.702 |
19623.2055650968 |
18193.4713748323 |
18201.5113999808 |
18275.8818145987 |
18258.9642056427 |
16639.4522922357 |
20167.5282311307 |
19917.1331678186 |
20883.9589038133 |
22550.0668311538 |
20432.3261686501 |
21103.3033803857 |
30954.6622185524 |
54215.0712789125 |
26337.7377276431 |
27652.6042211689 |
19481.0833110773 |
23290.1452542667 |
11311.3190309791 |
15962.8397258673 |
16391.3996947109 |
16215.7413511449 |
17205.5639003494 |
17302.5966762247 |
19018.4634531117 |
22202.9837652058 |
22151.2286234752 |
POS_6575 |
2.967 |
397.20392 |
Methylprednisolone |
[M+Na]+ |
C22H30O5 |
VHRSUDSXCMQTMA-PJHHCJLFSA-N |
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14 |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Hydroxysteroids |
|
0.704 |
530.623981757009 |
773.030680327046 |
421.917578229765 |
3338.75472801112 |
3737.33774005832 |
3528.24940554691 |
14095.0590731354 |
6529.04680425556 |
7903.7452333393 |
6203.69304095414 |
10742.0196086512 |
9727.7647284685 |
70014.9332465975 |
67336.2538876736 |
62223.759586494 |
55562.9146512686 |
58643.499259693 |
56772.3489107887 |
1699.08720262405 |
3316.91101538977 |
1418.83583226175 |
3842.85511604235 |
2777.30202490413 |
3490.69691064037 |
28783.5030349641 |
31018.9852343696 |
28785.7520409384 |
POS_6598 |
13.008 |
397.34244 |
Vitamin D2 |
[M+H]+ |
C28H44O |
VERALBDTRFBBCN-UHFFFAOYSA-N |
CC1CC(CC(CC2CC(CC(C3=CC=C(C=C3)C(C(CC(CC(CC(CC(CC(CC(C4=CC=C1C=C4)C)C5=CC6=C(C=C5)OCCOCCOCCOCCOCCO6)C7=CC8=C(C=C7)OCCOCCOCCOCCOCCO8)C9=CC1=C(C=C9)OCCOCCOCCOCCOCCO1)C1=CC3=C(C=C1)OCCOCCOCCOCCOCCO3)C1=CC3=C(C=C1)OCCOCCOCCOCCOCCO3)C1=CC3=C(C=C1)OCCOCCOCCOCCOCCO3)C)C)C1=CC3=C(C=C1)OCC1(COCCOCCOCCOC4=C(C=C2C=C4)OCCO1)OCCOCCOCCOCCO3)C1=CC2=C(C=C1)OCCOCCOCCOCCOCCO2)C1=CC2=C(C=C1)OCCOCCOCCOCCOCCO2 |
|
|
|
|
0.77 |
12520.4696694471 |
7212.15055113944 |
5449.40329071396 |
5078.41434443493 |
7425.57816448556 |
10139.5926454991 |
111493.848918993 |
111462.920366506 |
136177.01004295 |
126468.756953293 |
128999.621321657 |
126841.194452624 |
184173.007994033 |
115189.373622809 |
108630.211242016 |
111246.317286971 |
114287.899549447 |
105228.974344358 |
42921.1095203792 |
85042.6598682795 |
45616.6848426981 |
89092.7028361839 |
43135.4189188492 |
42519.7952058242 |
93962.8020242903 |
88998.9314122512 |
93920.6975045802 |
POS_6603 |
13.56 |
397.37292 |
6-{9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}-3-ethyl-2-methylheptane |
[M+H]+ |
C29H48 |
ICCTZARHLGPHMT-AVTHQIONNA-N |
C1=CCCC2(C1=CCC3C2CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C |
|
|
|
|
0.816 |
198066.178311687 |
23720.6354365995 |
71400.8544511937 |
73453.8250607542 |
27299.1876211757 |
83793.4158623821 |
1679939.01304415 |
2184605.08079138 |
2176887.77797201 |
2119697.00184857 |
2402756.46615227 |
1850551.42077632 |
1983665.18180064 |
1457662.34200894 |
1399164.71296722 |
1495296.14155211 |
1656440.45149806 |
1614133.90259035 |
348087.354087531 |
404372.884304551 |
323195.078054436 |
399877.109700266 |
376833.732765137 |
444490.376979676 |
2158008.44110167 |
2032955.02600472 |
2020365.32078781 |
POS_6632 |
4.939 |
399.14102 |
Ailanthone |
[M+Na]+ |
|
WBBVXGHSWZIJST-RLQYZCPESA-N |
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]3OC(=O)C[C@H]4C(=C)[C@@H](O)[C@]5(O)OC[C@]34[C@@H]25 |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene lactones |
|
0.829 |
771453.709698013 |
875310.350402524 |
768948.926808598 |
856178.506961527 |
883587.064155017 |
942346.754946498 |
34497.5819222769 |
31589.9602229191 |
29358.2800389767 |
28149.3699639914 |
29226.7642400078 |
28372.9951435958 |
44815.7220972091 |
42163.5828692363 |
37053.6333665355 |
40820.6694604601 |
37544.4220368315 |
38215.7868665924 |
13159.6698954626 |
12386.564662419 |
11569.9183686624 |
10260.3030358267 |
10194.3910271296 |
8084.90825787553 |
130629.947619652 |
130893.091801072 |
168666.690641734 |
POS_6636 |
7.017 |
399.17398 |
8-Hydroxy-2,7,7,11,15-pentamethyl-5,12,16-trioxapentacyclo[9.8.0.0(2),.0,.0(1)(3),(1)]nonadec-13(18)-ene-3,17-dione |
[M+Na]+ |
C21H28O6 |
OYBHLUBLZHVTKK-UHFFFAOYSA-N |
CC1CC2=C(CC3C(C)(CCC4(O)C(C)(C)C5OC5C(=O)C34C)O2)C(=O)O1 |
Organoheterocyclic compounds |
Naphthopyrans |
|
|
0.752 |
15719.8932174134 |
13264.246154799 |
17931.0936427445 |
14406.4554575667 |
17604.4923688053 |
14843.2928063023 |
6874.48058774978 |
5654.81007501149 |
5560.70931134303 |
2476.57130318456 |
4196.94093166919 |
5369.60634589802 |
5065.11165848218 |
5696.14881606487 |
5473.91827576689 |
5001.84963079734 |
6621.04066103507 |
5562.36267630081 |
13613.8016941808 |
12944.9586862786 |
12989.37946461 |
15571.3176173565 |
14976.2079152773 |
13557.4123136495 |
7950.99999807196 |
7848.87350289402 |
8006.71057098866 |
POS_6638 |
6.276 |
399.19049 |
11,12-Methylenedioxykopsinaline |
[M+H]+ |
C22H26N2O5 |
JVIKUDVTJCANPX-NBYDKTAJSA-N |
COC(=O)[C@]1(O)C[C@]23CCCN4CC[C@]5([C@H]24)C6=C(N[C@]15CC3)C7=C(OCO7)C=C6 |
Alkaloids and derivatives |
Aspidofractine alkaloids |
|
|
0.791 |
5717.40946108162 |
5239.93691518539 |
5652.40369254087 |
4385.42573422727 |
6882.30789619967 |
6626.61600958055 |
90641.5654068888 |
85854.3134417823 |
88979.0349996186 |
94493.7014344026 |
92601.6257285276 |
82624.4422104807 |
1612.8464106701 |
1065.91598632219 |
1635.23226641649 |
1138.8273818704 |
1425.80076173541 |
1193.19500614601 |
3696.92733316517 |
5127.12776121809 |
3903.0896888773 |
4403.73941091788 |
4292.83725427482 |
4393.87111094082 |
33565.4943210269 |
33566.7025672524 |
32939.9618510077 |
POS_6662 |
14.001 |
399.3587 |
Fecosterol |
[M+H]+ |
C28H46O |
SLQKYSPHBZMASJ-QVQVRJIHNA-N |
OC1CCC2(C3=C(CCC2C1)C4CCC(C(C)CCC(=C)C(C)C)C4(C)CC3)C |
|
|
|
|
0.74 |
19775.8690854941 |
4969.01480388392 |
3651.29872749488 |
8791.92947438967 |
16840.3970425681 |
2933.43978751877 |
27266.5355715818 |
16053.7658496648 |
24125.8699100509 |
17987.9068950374 |
37867.5656139307 |
21185.9900542394 |
212981.193013747 |
205489.054790005 |
200487.941592545 |
213071.728697947 |
202502.334744149 |
180367.323624347 |
90938.772810961 |
93983.9470158231 |
113252.444539349 |
95663.9105670633 |
104840.1837303 |
98836.8075773731 |
93139.3587203637 |
85849.0276930667 |
93085.4292829437 |
POS_669 |
0.806 |
150.0573 |
Methionine |
[M+H]+ |
C5H11NO2S |
FFEARJCKVFRZRR-UHFFFAOYSA-N |
CSCCC(N)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.914 |
23911.1743064483 |
22051.664938908 |
22831.6860997065 |
22112.724275889 |
22615.3871451083 |
23947.6404591 |
92508.3695017956 |
94359.6503644302 |
96732.2844986657 |
94780.3227567702 |
89137.6500890435 |
97610.9910779888 |
94399.6601000237 |
92131.4833745797 |
92394.0106864519 |
98334.1417413579 |
84935.7145655327 |
99263.8367225296 |
56826.0518604424 |
55780.1666074866 |
59075.7061678253 |
58672.5416653677 |
52935.578542865 |
59809.673901003 |
67308.9524748676 |
66491.387995754 |
66690.5398416069 |
POS_6690 |
5.204 |
401.15637 |
6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 2-methylbutanoate |
[M+Na]+ |
|
KZJNKSIORXDWKH-LUGOROIYSA-N |
|
|
|
|
|
0.776 |
1786767.84712591 |
1780131.82650176 |
1679461.64996874 |
1873134.24213245 |
1893664.60385526 |
1926291.51105162 |
599939.161334039 |
529985.254839222 |
516130.911770279 |
540004.336488278 |
549407.507893104 |
605357.928030048 |
715330.341786445 |
810543.235968131 |
704752.653573496 |
628673.144732419 |
611111.723556802 |
635259.873920424 |
591223.832558977 |
583486.865638823 |
607124.13853795 |
613390.742125358 |
623002.911791669 |
605076.242614603 |
783115.463492005 |
780979.860049207 |
780978.722730152 |
POS_670 |
1.192 |
150.07513 |
3-Methyladenine |
[M+H]+ |
C6H7N5 |
FSASIHFSFGAIJM-UHFFFAOYSA-N |
C[N]1C=NC(=C2N=CN=C12)N |
Organoheterocyclic compounds |
Imidazopyrimidines |
Purines and purine derivatives |
|
0.8 |
14977.984664701 |
36985.797019023 |
5228.5348303547 |
19778.1339705383 |
39216.5218921386 |
37519.4261934448 |
428745.659545896 |
452793.349866059 |
849684.406893262 |
619723.136655087 |
482093.309410285 |
500824.446076625 |
163268.700222835 |
42313.4181084616 |
116538.347197907 |
59212.0813626215 |
138868.882852197 |
100142.540942462 |
89921.8721840915 |
98756.5080894505 |
92054.0319303671 |
24415.7212120378 |
37532.9841961169 |
77602.1977541549 |
221061.872186885 |
222135.147663487 |
157763.818364266 |
POS_6718 |
12.916 |
401.33997 |
7-Ketocholesterol |
[M+H]+ |
C27H44O2 |
YIKKMWSQVKJCOP-ABXCMAEBSA-N |
CC(C)CCCC(C)C1CCC2C3C(CCC12C)C4(C)CCC(O)CC4=CC3=O |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Cholestane steroids |
|
0.749 |
17879.8433066307 |
10313.4645808757 |
13315.8338359168 |
14284.7789189809 |
11122.2506399435 |
15526.286202268 |
38162.710891369 |
49326.2441564643 |
56145.2104531692 |
52764.1558811887 |
57892.7780435888 |
59507.6564632222 |
13973.6055565586 |
21905.129902994 |
36015.9802218928 |
16348.8447571086 |
17922.5545087379 |
17603.5389041619 |
70099.4249812164 |
82416.7676084653 |
75108.975922357 |
76025.8840279629 |
77567.6761680167 |
79646.8951178092 |
50729.6646159753 |
50384.8622137476 |
51893.6383938769 |
POS_6760 |
13.38 |
403.24512 |
Telocinobufagin |
[M+H]+ |
C24H34O5 |
PBSOJKPTQWWJJD-ZBDZJSKLSA-N |
C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O |
|
|
|
|
0.765 |
98225.7853627557 |
8083.66279340016 |
8558.84670268089 |
9551.86440291721 |
8043.11551736147 |
6668.5853480845 |
36651.2884359516 |
353342.39555867 |
338567.209453096 |
361552.760678574 |
375993.404157325 |
381889.246389978 |
14985.8738408649 |
81854.1842379138 |
79553.4497522619 |
95979.9176814227 |
99662.7684342202 |
103375.527103879 |
151277.91031422 |
28310.6592379255 |
28124.1864809309 |
33220.3888592187 |
30236.2130826317 |
34223.3741195641 |
2975.7529143563 |
2223.28407425592 |
2885.96853055848 |
POS_6808 |
4.203 |
405.16644 |
Osajin |
[M+H]+ |
C25H24O5 |
DCTLJGWMHPGCOS-UHFFFAOYSA-N |
CC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C3=CC=C(O)C=C3)C4=C1OC(C)(C)C=C4 |
Phenylpropanoids and polyketides |
Isoflavonoids |
Isoflavans |
C10511 |
0.736 |
17905.9034174085 |
10824.0200649009 |
12382.6066673235 |
20673.0402805891 |
18766.2915564853 |
17920.4415720898 |
93467.0073264023 |
95371.7407563065 |
96482.2265309481 |
93998.609919503 |
96543.9631099135 |
97394.1328813734 |
112243.934433594 |
112774.429922162 |
110732.929485916 |
113209.53656465 |
113121.975445154 |
117570.860173932 |
61772.7923893048 |
49153.2303520328 |
65013.4548270079 |
60437.7979862268 |
61794.2670806393 |
64924.7981532311 |
72733.356936314 |
71718.2438038359 |
72731.8507589274 |
POS_6811 |
4.841 |
405.17358 |
3-[(7S,8R)-5-Hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenylpropanoic acid |
[M-H2O+H]+ |
C25H26O6 |
CEJSYHIZUAMEQV-RFOFMGPBSA-N |
C[C@H]1OC2=C(C(=C3C=CC(C)(C)OC3=C2C(CC(O)=O)C4=CC=CC=C4)O)C(=O)[C@H]1C |
Organoheterocyclic compounds |
Benzopyrans |
1-benzopyrans |
|
0.741 |
563915.581457526 |
548087.869741339 |
549041.801740813 |
554594.31661606 |
566281.924319032 |
581685.479363445 |
249745.881131527 |
233367.117066691 |
235120.842012235 |
238138.61544687 |
225662.257852962 |
225326.8425114 |
985899.576018059 |
1008328.70280273 |
989010.79733037 |
954182.749977862 |
929151.922908641 |
955142.430067999 |
5629352.1967729 |
5441934.1882531 |
5539676.8685215 |
5433320.40652891 |
5278585.58263059 |
5475592.54592023 |
1035434.86997038 |
1017684.30663607 |
1035435.97780815 |
POS_6818 |
9.741 |
405.25687 |
6,7-Diketolithocholic acid |
[M+H]+ |
C24H36O5 |
FRIRHJVKXFYECW-ZTERCDMUSA-N |
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4C(=O)C3=O |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Bile acids, alcohols and derivatives |
|
0.805 |
1897.05385273351 |
5247.36790041474 |
1094.49666079979 |
1106.70469400305 |
1184.95157263621 |
1110.71172993467 |
29799.5827179449 |
34416.6637188143 |
32642.0995321811 |
41881.2041019146 |
36589.882246736 |
38955.4816177465 |
15286.1952859458 |
15606.4744957863 |
20346.0046269714 |
15030.7250865372 |
17821.2029595215 |
20503.2628982613 |
26783.1202774049 |
27999.6710263148 |
26917.3162364977 |
20780.4481094001 |
26628.9842855259 |
26288.1829359399 |
23127.9421402644 |
24365.4011995229 |
24365.6219518624 |
POS_6826 |
8.325 |
405.26303 |
3-Hydroxy-7,12-diketocholanoic acid |
[M+H]+ |
C24H36O5 |
MAFJMPFLJJCSTB-FQBQTYDJSA-N |
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Bile acids, alcohols and derivatives |
|
0.748 |
1297.04993381284 |
1279.33007516607 |
1115.08137568987 |
1378.40489605374 |
977.053016949943 |
1158.40844955898 |
331584.276118061 |
330797.515306409 |
330673.349788646 |
335295.833034127 |
345079.311989306 |
354866.613873573 |
5342.02620618559 |
6460.42254739675 |
5362.04256994708 |
6535.20744124211 |
6025.25349971828 |
5718.00821627435 |
2038.6102413013 |
2067.4102574884 |
2250.70926166538 |
1733.05723710083 |
3329.8192128721 |
2701.74189199279 |
80361.8074641836 |
78418.5594476934 |
80367.4315886433 |
POS_6866 |
3.122 |
407.09183 |
6,7-Dimethoxy-8-(beta-D-glucopyranosyloxy)-2H-1-benzopyran-2-one |
[M+Na]+ |
C17H20O10 |
MLOMRDQPPYHSAX-QSDFBURQSA-N |
COC1=CC2=C(OC(=O)C=C2)C(=C1OC)OC3OC(CO)C(O)C(O)C3O |
Phenylpropanoids and polyketides |
Coumarins and derivatives |
Coumarin glycosides |
|
0.77 |
22912.6062512587 |
15367.1152986323 |
14550.1971311727 |
17348.2879259708 |
16594.6045308952 |
23806.3727423449 |
91221.9145626209 |
79732.6512729218 |
75237.6799668014 |
81671.2297033664 |
76895.4964571854 |
56822.5464132054 |
11249.1986637608 |
14232.3877175768 |
10727.0570492548 |
13405.2950117964 |
12126.919282762 |
13122.6328991623 |
11278.0550249381 |
23336.1557673637 |
11822.7076965323 |
11997.294662303 |
11047.1468671173 |
12967.116605641 |
37660.5379311858 |
36482.2777964042 |
37664.0751430978 |
POS_689 |
6.116 |
151.11038 |
Perillene |
[M+H]+ |
C10H14O |
XNGKCOFXDHYSGR-UHFFFAOYSA-N |
CC(=CCCC1=COC=C1)C |
|
|
|
|
0.731 |
22416.8045500969 |
23097.807633536 |
23842.8509041826 |
21633.4249058786 |
21300.4054414009 |
23819.1039848642 |
81184.7914225601 |
82661.8059644765 |
89138.7558959729 |
89251.4524277814 |
90282.2430226515 |
97012.4929492787 |
18636.2952373093 |
29398.3892109293 |
10589.930254726 |
20487.5963729246 |
31781.2837114888 |
32154.0102173137 |
24067.5141612247 |
23246.1924366017 |
28010.0543230679 |
28065.8191141335 |
29764.9467772612 |
24854.0177849355 |
36970.2842165523 |
37006.2613670163 |
33028.6317283696 |
POS_6904 |
12.406 |
407.31509 |
Methyl 4-[(3R,5R,10S,12S,13R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate |
[M+H]+ |
C25H42O4 |
ZHUOOEGSSFNTNP-HWAYZWBCSA-N |
COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Bile acids, alcohols and derivatives |
|
0.86 |
1190.29923120615 |
5587.85361378184 |
1993.19008089032 |
3062.89434384037 |
5067.36234235583 |
3648.41459037562 |
55771.061974666 |
52919.9156686921 |
56333.4543069486 |
50900.5597210731 |
61272.3422771702 |
48164.0346132106 |
54423.7673316038 |
58621.8713139868 |
60932.706432161 |
58763.5768460951 |
68431.4180623643 |
66914.6775859651 |
200690.903469574 |
188660.755754017 |
181131.115849083 |
181134.971809163 |
168588.436824199 |
186528.064405368 |
60143.3588069689 |
60144.1700364179 |
61074.6517522904 |
POS_6930 |
3.492 |
409.10928 |
Khelloside |
[M+H]+ |
C19H20O10 |
SJRACCTZSAUMGO-WIMVFMHDSA-N |
COC1=C2C=COC2=CC3=C1C(=O)C=C(COC4OC(CO)C(O)C(O)C4O)O3 |
Organoheterocyclic compounds |
Benzopyrans |
1-benzopyrans |
|
0.88 |
155962.389156545 |
154684.571945984 |
152868.288610683 |
156779.288460166 |
156026.711897819 |
154176.827933236 |
716005.593231754 |
683474.316693602 |
720498.296552135 |
714689.025246435 |
682622.627418847 |
669591.81115718 |
67710.6077264093 |
70639.7706769168 |
67876.0914021909 |
63741.8244716064 |
67203.7730244495 |
62662.7823852137 |
99757.4561113025 |
101683.071970595 |
102008.26608485 |
101209.821225283 |
95049.9451906398 |
100889.737571679 |
310919.101958691 |
310920.265506944 |
308797.519508258 |
POS_6945 |
5.312 |
409.17407 |
4-[4-(beta-D-Glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-3-buten-2-one |
[M+Na]+ |
C19H30O8 |
OSUSRWMGHUUXBY-OHWUEDFNSA-N |
CC(=O)[CH]=[C]=[C]1C(C)(C)CC(CC1(C)O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.798 |
2345.06254643888 |
1010.23208599221 |
1116.30622069119 |
985.226666426184 |
1498.16135543594 |
1018.7350329805 |
41828.8841139137 |
39339.0492589368 |
47596.0491998022 |
45444.6961459279 |
49465.8567778358 |
48311.2312831708 |
5491.47384712277 |
2506.21253691981 |
2240.05218055304 |
6481.17074239473 |
5813.53214637654 |
7188.77824153926 |
16885.0195134763 |
16568.0920652514 |
16103.9633817712 |
16030.1256852893 |
15168.0093836292 |
17137.6979294096 |
28234.208270772 |
26054.295133761 |
28234.2314901696 |
POS_6956 |
7.659 |
409.21899 |
2-[5-[2-[2-[5-(2-Hydroxypropyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic acid |
[M+Na]+ |
C20H34O7 |
VIHRKOVEWCGJQP-UHFFFAOYSA-N |
CC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Dicarboxylic acids and derivatives |
|
0.746 |
735.441083691228 |
1811.06710980234 |
1639.06204003978 |
1705.96649243409 |
1328.58356480518 |
650.954336704367 |
40051.6466910821 |
36856.5463496838 |
34723.1578588009 |
37602.6627175458 |
39393.8734362236 |
38950.9464543102 |
3393.30640166038 |
4131.89675742283 |
3516.67938201497 |
3733.29328298379 |
3811.12358090268 |
3617.21675579438 |
4411.87297218471 |
4312.25691755007 |
4342.23167505566 |
4105.111269866 |
4172.66188765812 |
4305.54285202436 |
16092.1119254922 |
16095.4481758151 |
16485.4438186649 |
POS_6968 |
10.882 |
409.27136 |
4-[10-(5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)undeca-1,3,5,7,9-pentaen-1-yl]-2,4,5-trimethylcyclopent-2-en-1-one |
[M+H]+ |
C27H36O3 |
AWKOIWWVZPOTLM-OHCNXAEMNA-N |
O=C1C(=CC(C=CC=CC=CC=CC=C(C)C2OC(C)C(O)(C=C2C)C)(C)C1C)C |
|
|
|
|
0.8 |
6868.96441176121 |
3933.88174185102 |
2635.34730317347 |
2581.35144507077 |
3465.03664173026 |
3414.32879834917 |
639996.751297918 |
631039.325573428 |
674897.476543997 |
698668.861853222 |
644893.475309314 |
658237.073640305 |
97113.8356704786 |
105366.389559345 |
104780.345775118 |
98902.9900798968 |
94571.0998256127 |
98007.0954999843 |
25500.2445571556 |
27895.6759728907 |
28055.6251741879 |
37444.2354204215 |
26037.9256768291 |
28313.5931441777 |
163207.336865661 |
163035.75297332 |
166667.885188158 |
POS_6987 |
14.328 |
409.37875 |
Euphol |
[M+H-H2O]+ |
|
CAHGCLMLTWQZNJ-UHFFFAOYSA-N |
C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
|
|
|
|
0.823 |
216136.19666726 |
122615.272354056 |
119683.65163209 |
117733.817894972 |
120211.808082921 |
116852.675393491 |
743810.277089739 |
928786.026680886 |
928264.54165733 |
938755.333480753 |
927883.132317117 |
957766.128257795 |
495465.097243541 |
674746.680403863 |
434871.266616404 |
388119.880195237 |
382908.685830755 |
374137.727035499 |
192998.471417981 |
73328.7015021949 |
75903.2263643351 |
128304.987627735 |
127877.969003854 |
81470.5986150785 |
467438.295941801 |
478140.132174046 |
472703.000131888 |
POS_7003 |
4.022 |
411.1246 |
Geniposide |
[M+H]+ |
C17H24O10 |
IBFYXTRXDNAPMM-VDNSNXDHSA-N |
COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
|
|
|
|
0.83 |
124979.347853936 |
92223.699219007 |
92640.088536986 |
131258.810226244 |
136994.671507876 |
142024.216198495 |
264590.93179267 |
264952.717681235 |
251217.822074463 |
256932.220816547 |
254819.796722666 |
255805.874368643 |
50481.1982056581 |
49408.1342502345 |
49671.1759373166 |
50333.8986125705 |
51100.6569184237 |
49980.5421997416 |
99261.1517617558 |
104379.548808552 |
105922.210813044 |
106126.306399709 |
100392.474507474 |
107751.462033276 |
148089.660213293 |
142542.104708315 |
148106.264783508 |
POS_7005 |
3.905 |
411.15753 |
2-[(2Z)-5-(Hexopyranosyloxy)-2-penten-1-yl]-3-oxo-, (1R,2R)-cyclopentaneacetic acid |
[M+Na]+ |
C18H28O9 |
JFDNMLUPLXZXGV-YAYCWVCRSA-N |
OCC1OC(OCC\\C=C/C[C@@H]2[C@H](CCC2=O)CC(O)=O)C(O)C(O)C1O |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty acyl glycosides |
|
0.833 |
37719.2026192013 |
37489.396814115 |
36259.1066156095 |
37722.1794313181 |
38451.0915118756 |
38033.5957437175 |
26305.8664212296 |
9919.09641772525 |
11876.2831546823 |
9313.55903065576 |
31518.0152009653 |
13697.035537106 |
54823.2042276357 |
53000.2345504573 |
52672.231926588 |
52449.8766732407 |
53226.3537443278 |
44086.6269236076 |
114791.120876137 |
114608.666176265 |
118578.519826781 |
120255.341151888 |
120377.472119029 |
121016.797778539 |
56049.7576784584 |
56050.9457167957 |
53074.2940952342 |
POS_7006 |
4.068 |
411.1608 |
Isoapetalic acid |
[M+Na]+ |
C22H28O6 |
JZWLSXINEVHWEP-UHFFFAOYSA-N |
CCCC(CC(O)=O)C1=C2OC(C)C(C)C(=O)C2=C(O)C3=C1OC(C)(C)C=C3 |
Organoheterocyclic compounds |
Benzopyrans |
1-benzopyrans |
|
0.863 |
91869.9360751809 |
93413.0741565827 |
91069.0760233104 |
88779.3735529166 |
93245.4349370217 |
92488.080809818 |
17553.7669604986 |
17487.1537625589 |
17462.2720334191 |
25946.768342955 |
15360.5654877004 |
17804.9444237248 |
6995.58851217572 |
5258.062100334 |
5409.68604024917 |
5733.52733102675 |
5691.05041909025 |
5124.8000935492 |
21405.6374420156 |
25016.320863401 |
51387.4803522638 |
28975.7816684901 |
29051.141029073 |
66352.0372583721 |
26351.036709025 |
26435.8177994805 |
17257.7339064235 |
POS_7009 |
4.768 |
411.19513 |
4-[3-(Beta-D-glucopyranosyloxy)-4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2-butanone |
[M+Na]+ |
C19H32O8 |
JVIDANAJZDBKRL-FJUMDGKUSA-N |
CC(=O)CCC1=C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)CC1(C)C |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.768 |
10094.3106727732 |
9067.27323895702 |
9560.87104881841 |
10957.205789691 |
10995.027428957 |
10435.1061117601 |
17570.1995597394 |
21150.1663302833 |
17444.9195130065 |
19631.4367404276 |
19259.2176995762 |
21020.1683411984 |
5725.55250616014 |
9485.7005335603 |
5559.32410450919 |
6432.71465715292 |
7918.80997944851 |
9877.40164277595 |
11149.4939024992 |
11100.7416091847 |
11937.0316998192 |
12042.1326234394 |
10791.8157203194 |
12204.1189293389 |
13673.3593278875 |
13376.4316083437 |
13375.9208315085 |
POS_7010 |
5.729 |
411.19705 |
gamma-Tocotrienol |
[M+H]+ |
C28H42O2 |
OTXNTMVVOOBZCV-WAZJVIJMSA-N |
CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCC2=CC(=C(C)C(=C2O1)C)O |
Lipids and lipid-like molecules |
Prenol lipids |
Quinone and hydroquinone lipids |
C14155 |
0.888 |
1771.59833273247 |
1768.98614502633 |
2056.81647963057 |
2584.8994757801 |
1585.24353265102 |
976.550853002371 |
410982.320818289 |
411523.538943906 |
401859.376792762 |
400922.091749963 |
365511.169403413 |
414969.95818358 |
149061.271206451 |
151903.118161873 |
148331.745176549 |
150515.788115873 |
150484.99891125 |
150767.835554255 |
9163.68346890563 |
8230.59990475347 |
9473.80005467315 |
15595.7929817275 |
10332.3551247788 |
8642.54461800925 |
124156.333143215 |
122138.663689534 |
123204.999974691 |
POS_7019 |
5.146 |
411.22104 |
Risperidone |
[M+H]+ |
C23H27FN4O2 |
RAPZEAPATHNIPO-UHFFFAOYSA-N |
CC1=C(CCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)C(=O)N5CCCCC5=N1 |
Organoheterocyclic compounds |
Pyridopyrimidines |
|
C06861 |
0.707 |
8924.41975169448 |
8497.95707302979 |
6969.61929014577 |
7145.98390247383 |
7105.36772626996 |
7076.89163102862 |
3998.64163089997 |
6792.71614351516 |
8651.06397735527 |
8771.35108937472 |
6416.47877009685 |
4761.74242344642 |
82445.0830138567 |
83894.4750130972 |
81485.9502464211 |
82155.6019728144 |
82047.4863206524 |
84220.2917927393 |
10309.127293347 |
9503.17171247396 |
10001.3482907925 |
12012.9809188279 |
9826.59209929907 |
10657.2873101777 |
29423.0128750994 |
28880.3178144331 |
29421.529172073 |
POS_7027 |
13.732 |
411.35922 |
(3beta)-28-Norlup-20(29)-ene-3,17-diol |
[M+H-H2O]+ |
C29H46O |
QMYGTTSPVRKRJP-UUORKCOBNA-N |
OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(O)CCC43C)C1(C)C |
|
|
|
|
0.705 |
9216.93383310369 |
9664.37898893882 |
2797.7402197844 |
19806.5746021629 |
9626.59028576736 |
17233.6283678382 |
197935.94625318 |
228935.945741134 |
230320.816980925 |
208511.995657682 |
225057.88371781 |
200645.131965583 |
92990.8691428432 |
99869.2650110489 |
96725.7742576403 |
93756.72246671 |
109741.179027852 |
94862.5709516376 |
15033.9065993591 |
11113.0843927573 |
9387.0515733524 |
17724.2833216155 |
15295.1128034158 |
11788.4352458839 |
68593.6936048696 |
64918.8307230296 |
64797.7194004545 |
POS_7033 |
12.728 |
411.36044 |
STIGMASTA-4,22-DIEN-3-ONE |
[M+H]+ |
C29H46O |
MKGZDUKUQPPHFM-LPJPOILFSA-N |
O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C=CC(CC)C(C)C)C)C2(C)CC1 |
|
|
|
|
0.741 |
19820.6042410722 |
17085.2792692269 |
20056.7748628877 |
22378.0583503482 |
18697.8108072729 |
16294.5868436627 |
922635.822760588 |
1070849.75935397 |
1144448.56354042 |
1043410.03146349 |
1074748.47516625 |
1173789.10254545 |
141680.663407949 |
208823.641786859 |
227205.001950129 |
215071.474851156 |
192637.114259991 |
211479.467799601 |
40655.5248317307 |
46645.9598374004 |
42686.1565143989 |
45878.0668524006 |
44918.324313691 |
43103.2837953155 |
290944.161884801 |
297458.057853227 |
290955.775951843 |
POS_7039 |
13.543 |
411.39667 |
Squalene |
[M+H]+ |
C30H50 |
YYGNTYWPHWGJRM-AAJYLUCBSA-N |
CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(C)\\CC\\C=C(C)\\CCC=C(C)C |
Lipids and lipid-like molecules |
Prenol lipids |
Triterpenoids |
|
0.826 |
52625.4672804027 |
104791.992152019 |
96702.9947496783 |
166596.628857926 |
99718.9273361161 |
163460.151170603 |
3156.95404992688 |
1530.13557361973 |
2442.77189785748 |
5465.81992609132 |
6833.60856309366 |
6065.37780245038 |
116398.937954047 |
15325.9851064397 |
15237.2365576159 |
17144.7126305001 |
15454.4744172307 |
10011.4584308174 |
38028.1282289954 |
14781.2937339657 |
12934.8501404134 |
7009.47760504012 |
15020.277723527 |
13563.6679833628 |
6530.38031880312 |
6856.30725019099 |
4005.87235490277 |
POS_7056 |
6.333 |
413.12067 |
2,3,4,9,10-Pentamethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-ol |
[M+Na]+ |
C20H22O8 |
YBVIOLRRXMAGAE-UHFFFAOYSA-N |
COC1=C(OC)C(=C2OCC3C(OC4=C3C=C(O)C(=C4OC)OC)C2=C1)OC |
Phenylpropanoids and polyketides |
Isoflavonoids |
Furanoisoflavonoids |
|
0.794 |
57301.7211141735 |
57898.9216347889 |
54011.7998975134 |
60181.8974668098 |
62893.3911211053 |
64713.4864970507 |
740.581136865751 |
974.995464996669 |
580.248844845228 |
2787.13566630528 |
2681.9359684125 |
2609.33443475978 |
242823.967273039 |
251673.586001771 |
241853.381898348 |
242414.154041949 |
240757.826533923 |
240757.81963424 |
75421.1529915593 |
75812.9829668366 |
77554.5129660822 |
78322.6727021744 |
75353.1561607739 |
78135.8351033456 |
113845.529358669 |
113844.032157765 |
116546.120252521 |
POS_7059 |
3.117 |
413.13889 |
N6-Carbamoyl-L-threonyladenosine |
[M+H]+ |
C15H20N6O8 |
UNUYMBPXEFMLNW-DWVDDHQFSA-N |
C[C@@H](O)[C@H](NC(=O)NC1=NC=NC2=C1N=C[N]2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(O)=O |
Nucleosides, nucleotides, and analogues |
Purine nucleosides |
|
|
0.799 |
3660.50540666498 |
3312.74657492445 |
9237.07799365626 |
3449.41473294584 |
3182.31348208669 |
3844.96638038143 |
47518.8187363841 |
48197.7949232925 |
45691.3689481062 |
47504.4258126522 |
49609.1539171772 |
53430.5191404202 |
31686.2501130714 |
45347.4651539516 |
45894.1868302927 |
43776.5233598453 |
32051.2605309617 |
43766.6597008827 |
19669.3237014544 |
20227.8661905655 |
20855.2268319471 |
22662.1184163415 |
22751.3949458261 |
22287.573151548 |
35204.2158127422 |
34527.178169792 |
34526.351361887 |
POS_7070 |
7.784 |
413.17862 |
Erysubin F |
[M+Na]+ |
C25H26O4 |
YBJJPNXZVZRDIU-UHFFFAOYSA-N |
CC(C)=CCC1=C(O)C=CC(=C1)C2=COC3=C(CC=C(C)C)C(=CC=C3C2=O)O |
Phenylpropanoids and polyketides |
Isoflavonoids |
Isoflav-2-enes |
|
0.788 |
18209.4542705252 |
21444.0305287209 |
21075.1487391021 |
16463.7325824162 |
19658.5937965846 |
21575.8676602285 |
17168.7497450966 |
15626.0503504579 |
15908.5285868591 |
12796.2848060192 |
17615.8183035713 |
14157.9320402661 |
18917.1635514463 |
17269.3886537307 |
17902.6901317034 |
18587.7991888848 |
11328.0870135227 |
16143.2347341752 |
16041.1652710715 |
15217.3329506947 |
19120.024544125 |
21063.1299417778 |
23104.714878852 |
18835.5218127403 |
12687.9899083276 |
13398.0026035991 |
12692.313997989 |
POS_7076 |
5.898 |
413.21429 |
Gardneramine |
[M+H]+ |
C23H28N2O5 |
RIMDDIPKIZTBHU-KPDHXFAYSA-N |
COC\\C=C1/CN2[C@H]3CC45C2C[C@H]1[C@@H]3COC4=NC6=C5C(=C(OC)C=C6OC)OC |
Organoheterocyclic compounds |
Indoles and derivatives |
Indoles |
|
0.802 |
2131.17004432225 |
1585.78113617653 |
2016.21817416672 |
1179.6309387478 |
1588.37032090094 |
3112.19290477552 |
58563.0236963646 |
59009.5333791229 |
59382.8030960259 |
58700.3916660161 |
61474.6840951089 |
63084.2898469626 |
11527.6403743893 |
11608.7287636317 |
10651.0475971573 |
12381.2160642773 |
10954.3604185321 |
12640.933925551 |
19826.2133442306 |
19773.0037590479 |
21196.587333539 |
20428.0389731459 |
18425.9993231676 |
20582.9872674772 |
28819.9441383246 |
26780.6309967505 |
28829.9863573665 |
POS_7079 |
12.482 |
413.26425 |
2-Acetoxy-4-pentadecylbenzoic acid |
[M+Na]+ |
C24H38O4 |
FMPIFABORGZGFA-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCC1=CC=C(C(O)=O)C(=C1)OC(C)=O |
Benzenoids |
Benzene and substituted derivatives |
Benzoic acids and derivatives |
|
0.836 |
96080.7290010661 |
111377.797949405 |
117223.953855049 |
118772.068853073 |
121056.510398537 |
59880.4530189119 |
100762.894536164 |
91215.9699876055 |
107025.163870615 |
93811.3518362834 |
94232.4688461154 |
104683.816088427 |
66519.7394281866 |
90622.2156273667 |
92548.9365149198 |
102521.593046289 |
108973.590078412 |
109580.0969978 |
72849.6454058213 |
91842.2509580064 |
90675.8877162201 |
98689.455038363 |
104717.032246625 |
111864.420955115 |
120467.858657366 |
104169.282190724 |
120508.018492293 |
POS_708 |
1.062 |
152.05505 |
Guanine |
[M+H]+ |
C5H5N5O |
UYTPUPDQBNUYGX-UHFFFAOYSA-N |
OC1=NC(=N)NC2=C1N=C[NH]2 |
Organoheterocyclic compounds |
Imidazopyrimidines |
Purines and purine derivatives |
|
0.853 |
71101.7056775628 |
81926.0053499456 |
109229.229097992 |
112564.794518207 |
116482.602011492 |
99254.9029118719 |
181954.579491904 |
161211.461941963 |
156709.103260603 |
156767.411631707 |
165360.075497065 |
157450.913492209 |
17692.3177301371 |
30447.7537735839 |
37367.9062441708 |
25655.2772720299 |
50163.4974386887 |
26347.9695345342 |
29647.6790965533 |
28134.968266329 |
52689.0651374371 |
40336.2831062177 |
48577.3831594373 |
37574.1550961841 |
44681.2640326892 |
44682.3371258704 |
47399.0150365315 |
POS_7091 |
13.551 |
413.37378 |
Stigmasterol |
[M+H]+ |
C29H48O |
HCXVJBMSMIARIN-PHZDYDNGSA-N |
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Stigmastanes and derivatives |
|
0.701 |
10970.7123029275 |
5213.61131011111 |
7105.59809539 |
10581.3887607825 |
3694.99197455546 |
11809.1547218202 |
59791.8035132141 |
73126.0373848623 |
67204.1458910235 |
67111.0206520947 |
76982.5604505917 |
64520.9794038912 |
187372.814987919 |
131544.901529307 |
124685.879250886 |
125256.731844315 |
106945.68777493 |
105110.610280291 |
29002.4412920765 |
32134.2111770676 |
34608.5038034351 |
41853.9787222557 |
35984.8262251081 |
40406.1472307583 |
70352.4448930605 |
67716.1056871333 |
67380.768294921 |
POS_712 |
1.37 |
152.06918 |
Acetaminophen |
[M+H]+ |
C8H9NO2 |
RZVAJINKPMORJF-UHFFFAOYSA-N |
CC(O)=NC1=CC=C(O)C=C1 |
Benzenoids |
Phenols |
1-hydroxy-2-unsubstituted benzenoids |
C06804 |
0.767 |
142261.751522602 |
135571.76246546 |
78056.1986355725 |
147381.536458788 |
152689.857079308 |
163120.963631827 |
870289.44434284 |
768761.106578449 |
818424.401862302 |
796569.545629412 |
794210.64760325 |
823543.059665877 |
343444.797502758 |
334707.31594609 |
290358.929372938 |
319890.589952799 |
371620.614809333 |
274511.865554685 |
288818.354396965 |
309371.725878322 |
306516.89435121 |
295221.732566096 |
304236.243449914 |
306076.747878147 |
382196.968477092 |
367440.569560462 |
380550.732635945 |
POS_7125 |
5.088 |
415.13528 |
[(5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate |
[M+Na]+ |
C20H24O8 |
FZALQGCQQJLGKE-ZBUWNZDNSA-N |
COC(=O)C(=C)C1C(O)C2C(=C)C(=O)OCC2(CC1OC(=O)C(=C)CO)C=C |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene lactones |
|
0.812 |
94340.1277643993 |
92355.4840183441 |
92984.0057456305 |
93919.0456653994 |
95777.8369693271 |
95401.1081910215 |
90230.9837775261 |
86697.8098888664 |
87394.2736725508 |
92076.9056356437 |
82941.5803672768 |
86379.0902465475 |
429862.784934974 |
426339.95706466 |
422649.839575708 |
423819.918141098 |
424780.22725007 |
427525.538953699 |
440794.434735452 |
445068.435028775 |
453325.07170969 |
443767.192022184 |
462526.960503865 |
452373.937750494 |
202954.099719659 |
202955.879889664 |
201094.495073564 |
POS_7137 |
8.23 |
415.20947 |
(1S,2R,4aR,8aR)-1-Acetoxy-7-isopropylidene-1,4a-dimethyl-6-oxodecahydro-2-naphthalenyl 2,3-dimethyl-2-oxiranecarboxylate |
[M+Na]+ |
C22H32O6 |
APZBLWQCTHVAMR-XRZTVBGOSA-N |
CC1OC1(C)C(=O)O[C@@H]2CC[C@]3(C)CC(=O)C(C[C@H]3[C@]2(C)OC(C)=O)=C(C)C |
Lipids and lipid-like molecules |
Prenol lipids |
Sesquiterpenoids |
|
0.817 |
26151.7578778378 |
25462.2491782586 |
25983.9158853083 |
27252.8671545407 |
26194.0185702526 |
27302.5356538587 |
19098.2276991251 |
19587.8507273741 |
18684.6664860357 |
17857.5807833233 |
19992.7831942358 |
19853.4333551765 |
35693.1161029449 |
34762.1524935348 |
35120.3684653167 |
35803.271453013 |
35881.299390044 |
36377.016914471 |
30351.8647168406 |
30257.1486143103 |
31752.3439332364 |
30825.119786147 |
30276.7404582017 |
32077.0147706702 |
25922.893166923 |
25922.9158564501 |
25961.4290425583 |
POS_7139 |
8.567 |
415.21213 |
6-[3-[(3,4-Dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole |
[M-H2O+H]+ |
C24H32O7 |
RCFGIEPQSDGMJJ-UHFFFAOYSA-N |
COCC(CC1=CC=C(OC)C(=C1)OC)C(COC)CC2=CC(=C3OCOC3=C2)OC |
Lignans, neolignans and related compounds |
Dibenzylbutane lignans |
|
|
0.907 |
7271277.66432291 |
7277994.36854924 |
7094766.866737 |
7853137.36600543 |
7749545.36526447 |
7584828.6593415 |
5425300.32682981 |
5786694.54454939 |
5479558.51341711 |
5517924.52330057 |
5888713.65105237 |
5945607.67255835 |
10347960.4001823 |
9989654.01709242 |
9707708.63086258 |
9674599.41752725 |
10202224.7464511 |
10025778.4235808 |
9100352.45801025 |
9571112.98473324 |
9970997.66196046 |
10013546.1568963 |
9740604.52158751 |
9378988.37860532 |
7453860.79006028 |
7454053.04621837 |
7498559.86910412 |
POS_7148 |
11.814 |
415.29874 |
3-Hydroxy-8'-apo-epsilon-caroten-8'-al |
[M+H-H2O]+ |
C30H40O2 |
SPBPMWXNKPPVSX-LHMJRBLPNA-N |
O=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1C(=CC(O)CC1(C)C)C)C)C)C)C |
|
|
|
|
0.708 |
757.272796609823 |
420.347113631077 |
347.12817039009 |
295.242684319064 |
240.714677563373 |
175.237578657202 |
81708.9264098411 |
90126.3525302345 |
103441.688105764 |
93485.1015266035 |
89427.0299991243 |
93235.3831374021 |
20717.7274552229 |
23031.3865326282 |
21541.3682021764 |
22699.531916601 |
20331.8494286627 |
22905.7482291219 |
8828.14671168878 |
9566.43233680645 |
7508.20094458859 |
7503.67555762828 |
9904.87506237029 |
9492.1447098233 |
30765.1538991634 |
28471.4148567534 |
30771.298828099 |
POS_7152 |
14.579 |
415.35486 |
2,3-dimethyl-5-(3,7,11,15-tetramethylhexadec-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione |
[M+H]+ |
C28H46O2 |
ZPVFWTSVFVOTQH-HRDITHNBNA-N |
O=C1C=C(C(=O)C(=C1C)C)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C |
|
|
|
|
0.765 |
10258.3328356494 |
280.624145990776 |
4353.1842607567 |
6257.19585126231 |
1855.39709638388 |
1273.97643694711 |
1565.9037547971 |
606.334923385529 |
627.869173814238 |
1530.80521382736 |
754.786578488589 |
750.398979442658 |
3436.69202715052 |
3212.71264101242 |
338.23120955373 |
1939.31659714923 |
370.14799287068 |
5567.58337841234 |
44139.9147964207 |
36847.8410897374 |
26468.7524775803 |
17465.5766210606 |
19979.5715856173 |
23434.0067296199 |
3635.02334538452 |
5419.22179574583 |
7851.01862433076 |
POS_7182 |
10.919 |
416.35355 |
Tomatidin |
[M+H]+ |
C27H45NO2 |
XYNPYHXGMWJBLV-PUHUBZITSA-N |
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 |
|
|
|
|
0.731 |
5970.36813525647 |
5539.13046534545 |
5697.42369452538 |
5561.50695775168 |
5476.80391491724 |
5988.2295049821 |
3885.84843816394 |
2748.09495252277 |
2810.57823221113 |
3329.02770922334 |
3330.09752426368 |
3135.9130862245 |
3892.29085661203 |
4723.93606674865 |
4824.26594613142 |
4353.41799735923 |
4572.12463454219 |
4712.65164839322 |
4371.94422883389 |
5300.66082769009 |
5566.21404000787 |
5384.5139368114 |
5796.16283979957 |
6490.98694375647 |
4494.01011288129 |
4495.00080096049 |
4430.43842029459 |
POS_7196 |
4.727 |
417.17337 |
(Z)-3-Hexenylvicianoside |
[M+Na]+ |
C17H30O10 |
NVTNXPADRDASMP-BHELATFJSA-N |
CC\\C=C/CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty acyl glycosides |
|
0.81 |
19322.6888140626 |
20308.8463297011 |
20185.757374016 |
21428.9064577441 |
20712.2335166859 |
20967.2909413888 |
68734.5700007854 |
69301.808173808 |
61790.4894635064 |
67362.2828279835 |
69764.1953947563 |
69766.5544161033 |
84987.5111664825 |
82991.4536249016 |
80677.8728406304 |
76763.9740890466 |
77295.4069949673 |
79982.1311328693 |
21001.6551763038 |
22881.504095231 |
21730.9852649306 |
24822.4565217562 |
22488.3326552348 |
22129.9031319033 |
55890.0000054477 |
56192.9415937345 |
55741.6585567968 |
POS_7258 |
13.234 |
419.31476 |
Hexadecyl ferulate |
[M+H]+ |
C26H42O4 |
ZISDTRGMDDVTKY-CZIZESTLSA-N |
CCCCCCCCCCCCCCCCOC(=O)\\C=C\\C1=CC(=C(O)C=C1)OC |
Phenylpropanoids and polyketides |
Cinnamic acids and derivatives |
Hydroxycinnamic acids and derivatives |
|
0.833 |
25922.914802476 |
23617.0885189346 |
25381.0441243417 |
21292.931675495 |
26410.0605417596 |
23193.0425663128 |
28889.4373913875 |
19067.0522238001 |
11958.5305681792 |
5453.28915261771 |
28979.9234546934 |
10674.3728498113 |
826023.675864739 |
853144.29674605 |
856345.313796734 |
840447.081664449 |
909455.578574135 |
868985.272322066 |
40238.2375818735 |
83171.0126819944 |
38953.7004996843 |
35250.6657750645 |
36227.9711513285 |
39389.7647148239 |
214420.999863767 |
210232.27146975 |
220458.825457834 |
POS_726 |
4.444 |
153.05214 |
Vanillin |
[M+H]+ |
C8H8O3 |
MWOOGOJBHIARFG-UHFFFAOYSA-N |
COC1=CC(=CC=C1O)C=O |
Benzenoids |
Phenols |
Methoxyphenols |
C00755 |
0.748 |
10551.3361992568 |
12715.2309717183 |
14281.6599959965 |
10940.712358998 |
12352.1767826589 |
14187.7633210921 |
45463.727852864 |
49708.2316510393 |
48376.0501823137 |
51636.5492447596 |
51383.8231265573 |
51516.5169778261 |
20920.7036033922 |
18689.0488392741 |
18759.7862588579 |
19505.8851213571 |
17466.1597477212 |
18225.0969181417 |
13177.9605983289 |
11797.0406110671 |
14494.9315708236 |
13852.4531965773 |
12723.9173345259 |
14469.7962164715 |
25692.1189974058 |
26233.9657951139 |
26231.6221480028 |
POS_7269 |
4.325 |
420.18579 |
Icariside F2 |
[M+NH4]+ |
C18H26O10 |
NJMQSVWMCODQIP-FQXXIRCGSA-N |
OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.757 |
442646.871322124 |
464916.452910795 |
445937.661718156 |
489533.205079799 |
515981.223613855 |
525945.563505275 |
647521.696610483 |
654737.792615769 |
657477.51885877 |
681301.855891285 |
668524.925107917 |
719425.358546583 |
1616759.62117724 |
1571770.61289058 |
1595061.50519134 |
1554191.48129934 |
1659532.34700197 |
1623467.58738975 |
2040481.89153667 |
2050470.44017596 |
2044823.59573359 |
2038594.49375064 |
2069081.68154651 |
2150930.05728778 |
1030570.44859526 |
1030575.40816883 |
1046056.8779822 |
POS_727 |
9.83 |
153.05367 |
2-Hydroxy-4-methoxybenzaldehyde |
[M+H]+ |
C8H8O3 |
WZUODJNEIXSNEU-UHFFFAOYSA-N |
COC1=CC(=C(C=C1)C=O)O |
|
|
|
|
0.832 |
8738.76976837389 |
5128.13620532817 |
14347.8832885461 |
10024.8233811035 |
6584.87640571051 |
4590.6031891759 |
27777.3019673371 |
10093.6060096964 |
4281.52355490486 |
6038.55336830094 |
6049.79149903157 |
4461.7242379984 |
4659.4752711008 |
8330.30530872675 |
8388.07947458078 |
4175.3308384784 |
4209.78379281885 |
7005.43107431688 |
422768.78348797 |
430266.61268605 |
436510.770019051 |
445691.964684485 |
450284.766823587 |
454279.47867201 |
105699.610754521 |
109098.120778565 |
105703.00360809 |
POS_7340 |
4.193 |
423.17682 |
3-[(7S,8S)-5-Hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenylpropanoic acid |
[M+H]+ |
C25H26O6 |
CEJSYHIZUAMEQV-CBVZESEGSA-N |
CC1OC2=C(C(CC(O)=O)C3=CC=CC=C3)C4=C(C=CC(C)(C)O4)C(=C2C(=O)C1C)O |
Organoheterocyclic compounds |
Benzopyrans |
1-benzopyrans |
|
0.731 |
11910.4247357767 |
9631.21531315154 |
9856.61706338199 |
13982.0910235162 |
12228.9026512854 |
15766.7028382258 |
93879.5444616401 |
92364.3292535176 |
104216.704252508 |
96798.0982205232 |
115922.677758544 |
111145.232354748 |
147337.594518248 |
142623.159071968 |
145991.858900415 |
146556.495511766 |
149794.568100596 |
136024.997098383 |
51420.8365572247 |
54846.5042087339 |
53862.6681970914 |
56001.4618827876 |
56617.4263303429 |
57736.8834220171 |
70882.3330808194 |
69318.7087176672 |
70457.9999811868 |
POS_7341 |
5.208 |
423.20978 |
Fludrocortisone acetate |
[M+H]+ |
C23H31FO6 |
SYWHXTATXSMDSB-GSLJADNHSA-N |
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Pregnane steroids |
C00762 |
0.797 |
15722.8625976229 |
13998.0485264556 |
13593.5925774655 |
19248.4906514752 |
14152.1957726855 |
20380.4281404139 |
17006.3901395602 |
19549.0579910502 |
20357.8554430619 |
19541.2098071208 |
22493.7484184199 |
15769.0921509549 |
30087.9324873392 |
21026.2399451286 |
27115.8516969373 |
15783.4246981232 |
27599.4967252693 |
19039.0155908083 |
10010.223053313 |
11661.452796932 |
16035.7018403524 |
18087.4507784654 |
11169.9309444242 |
10710.0089976941 |
20689.7264312557 |
19524.7011549354 |
20688.7447565886 |
POS_7346 |
8.74 |
423.23502 |
Bonactin |
[M+Na]+ |
C21H36O7 |
JZCRGJSEBZCNAR-UHFFFAOYSA-N |
CCC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(O)=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Dicarboxylic acids and derivatives |
|
0.791 |
1360.06788602955 |
1163.37622384291 |
1736.07581034816 |
2931.6340122785 |
2646.60096843864 |
4170.60884469021 |
1904.93510482673 |
1248.42696381096 |
2733.35396356644 |
2097.7574805716 |
2806.15146997629 |
3124.74778745931 |
180360.516088899 |
235520.083490851 |
234598.449034665 |
237061.623369502 |
243243.313531693 |
247172.861188492 |
19854.3042539688 |
23380.480661543 |
21673.284782538 |
24813.0947054733 |
23447.8671350451 |
26022.938850643 |
56759.1405620499 |
50139.5035561222 |
52230.4977092589 |
POS_739 |
7.302 |
153.12502 |
p-Menth-4(8)-en-3-one |
[M+H]+ |
|
NZGWDASTMWDZIW-UHFFFAOYSA-N |
CC1CCC(=C(C)C)C(=O)C1 |
Lipids and lipid-like molecules |
Prenol lipids |
Monoterpenoids |
C09893 |
0.758 |
6681.7617417418 |
10961.7425769267 |
12838.4090731722 |
20847.1816671855 |
11358.3221194598 |
4979.62309750242 |
58258.5914934973 |
48499.1603668098 |
59097.6073044205 |
47418.304688968 |
59206.9310500628 |
51348.8121760246 |
15713.4412813081 |
16967.9421694866 |
9681.34529458855 |
19113.3597599494 |
26065.9186182965 |
41429.2891958002 |
20685.2851973891 |
13166.4189609864 |
22377.5742099717 |
28385.4382193195 |
38154.2820063408 |
25526.9506110261 |
34141.0298340321 |
28092.974187593 |
32740.9999270817 |
POS_740 |
10.851 |
153.12521 |
Camphor |
[M+H]+ |
|
DSSYKIVIOFKYAU-UHFFFAOYSA-N |
CC1(C)C2CCC1(C)C(=O)C2 |
Lipids and lipid-like molecules |
Prenol lipids |
Monoterpenoids |
|
0.807 |
57305.4538496789 |
64960.6426876155 |
59136.1106743615 |
67441.6271764914 |
54862.3582423941 |
65443.1980736336 |
62663.919153683 |
67753.73368213 |
54755.6025937004 |
51122.2750490028 |
54397.7234783442 |
52338.6008776532 |
61089.360959842 |
58604.6165574291 |
54919.2369195856 |
56060.9482535852 |
54852.7210104127 |
53754.6853874522 |
64884.0100936421 |
61616.9034542342 |
67480.4720413438 |
66302.7087291846 |
57467.4923502766 |
68101.7695527256 |
56470.7025204116 |
58321.3153164793 |
56103.8932429157 |
POS_7408 |
4.742 |
425.1058 |
9-(Acetyloxy)-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-10-yl 2-methyl-2-butenoate |
[M+K]+ |
C21H22O7 |
LYUZYPKZQDYMEE-WDZFZDKYSA-N |
CC=C(C)C(=O)OC1C(OC(C)=O)C(C)(C)OC2=C1C3=C(C=CC(=O)O3)C=C2 |
Phenylpropanoids and polyketides |
Coumarins and derivatives |
Pyranocoumarins |
|
0.813 |
15096.1319991178 |
14239.3191740926 |
13582.177511558 |
14552.1721498766 |
15937.8845669704 |
16581.4642566573 |
4331.91868545833 |
5033.81810314911 |
4670.68488719931 |
3377.36086922273 |
5027.08464198212 |
4107.32772217982 |
3528.13769894732 |
3728.37132995837 |
3717.80433971064 |
3749.55925701303 |
3651.44346533475 |
3693.73903939553 |
15940.7767803858 |
15315.9845405767 |
15574.8243413978 |
14492.7076770763 |
13867.2017864893 |
15243.585339228 |
5314.99999653345 |
5174.71950095039 |
5444.89961375413 |
POS_7409 |
4.321 |
425.11987 |
Nobiletin |
[M+Na]+ |
C21H22O8 |
MRIAQLRQZPPODS-UHFFFAOYSA-N |
COC1=C(OC)C=C(C=C1)C2=CC(=O)C3=C(OC)C(=C(OC)C(=C3O2)OC)OC |
Phenylpropanoids and polyketides |
Flavonoids |
O-methylated flavonoids |
C10112 |
0.781 |
176231.125091636 |
165129.904560931 |
189718.014169471 |
148963.599824111 |
62116.03255098 |
180425.22015452 |
118587.483332908 |
117750.052042159 |
72314.8600550893 |
115298.81857707 |
126943.935351548 |
140545.912609018 |
148104.829844724 |
151339.278925871 |
75497.375915233 |
126861.478561169 |
226880.998608978 |
142167.123064549 |
238312.156395614 |
371413.467677126 |
338274.833190522 |
356860.0642859 |
406504.528071794 |
306178.804919825 |
166446.077297327 |
83087.3078711572 |
167694.807022709 |
POS_7410 |
8.946 |
425.13226 |
8-(2,3-Dihydroxy-3-methylbutyl)-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one |
[M+K]+ |
C22H26O6 |
SDEUJZQQWGXEEM-UHFFFAOYSA-N |
COC1=CC(=C2C(=O)CC(OC2=C1CC(O)C(C)(C)O)C3=CC=CC=C3)OC |
Phenylpropanoids and polyketides |
Flavonoids |
Flavans |
|
0.786 |
29305.8722859535 |
28973.4812409369 |
28768.8133154337 |
34333.5380354108 |
30175.6164791704 |
30451.4513639962 |
7047.15703452835 |
6894.61285258531 |
7100.29097666572 |
7004.40451471316 |
6853.35587499756 |
6606.39600181388 |
25084.4340529394 |
23042.1077234861 |
24520.0894929239 |
22496.7667753088 |
22928.6964334874 |
21448.1511337781 |
35249.0563646772 |
36287.1300167528 |
34498.7494664644 |
35811.9988204484 |
35614.4569326532 |
36993.5933449494 |
402.999999540054 |
382.179905985593 |
418.104056804264 |
POS_7421 |
6.968 |
425.17776 |
4-[(1E)-3-(beta-D-glucopyranosyloxy)-1-buten-1-yl]-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-2-cyclohexen-1-one |
[M+Na]+ |
C19H30O9 |
DXIYOCNHJLPWQM-JXPYDTCBSA-N |
CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\\C=C\\C2(O)C(=CC(=O)CC2(C)CO)C |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty acyl glycosides |
|
0.817 |
5149.9307621524 |
5743.05796459864 |
3194.20794888032 |
4786.00998812419 |
5926.54358017839 |
7519.55355031516 |
2033.84751346119 |
2239.09511278747 |
4078.86337229973 |
4960.86721250792 |
8576.19013529508 |
9139.31391639013 |
2596.67443742257 |
12451.8462428105 |
12028.2366381186 |
11901.0973718134 |
12112.5568630906 |
12649.885336943 |
1209.18912069318 |
1844.42259660593 |
3591.88954696853 |
9824.5664842992 |
17013.3664726368 |
21932.6625066082 |
1035.21042842805 |
2121.79816281162 |
1073.41282767856 |
POS_7424 |
3.587 |
425.20059 |
Citreoviridin 1b |
[M+Na]+ |
C23H30O6 |
QPSHETAOAVLQIF-AYGDVHJDSA-N |
COC1=C(C)C(=O)OC(=C1)\\C=C\\C=C\\C=C\\C(C)=C\\[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O |
Organoheterocyclic compounds |
Pyrans |
Pyranones and derivatives |
|
0.725 |
2801.87412195006 |
4267.72785668696 |
3700.11297582741 |
2940.45826612652 |
3984.73325581952 |
5156.88484875558 |
22241.8123552568 |
24772.2598928136 |
20445.185400116 |
20210.2359620692 |
19569.3074325218 |
19393.270398077 |
56676.0280992007 |
55187.5704557627 |
56535.1492025009 |
65533.2007582613 |
63541.4983455657 |
82315.1200667984 |
5846.16508655199 |
13824.7970837979 |
8611.1656042828 |
7514.94384480762 |
8604.07866285311 |
8907.50199237372 |
34726.8591469939 |
32754.112322657 |
32644.2921882608 |
POS_743 |
8.145 |
153.12654 |
(1S,4R)-(+)-Fenchone |
[M+H]+ |
|
LHXDLQBQYFFVNW-XCBNKYQSSA-N |
CC1(C)[C@@H]2CC[C@@](C)(C2)C1=O |
Lipids and lipid-like molecules |
Prenol lipids |
Monoterpenoids |
|
0.818 |
8010.05718756868 |
11302.0112961418 |
12861.4458401045 |
9449.24682675778 |
14392.0951958394 |
14399.8863155966 |
70508.9834294482 |
67919.1041598052 |
71086.1790355777 |
84951.0876758641 |
84950.7974637188 |
86300.7815903473 |
35890.7107212418 |
29103.8966987482 |
32888.3266046874 |
23012.1049469608 |
23495.1422342533 |
27116.5150403947 |
19528.8445603711 |
24753.8330273475 |
21567.353875178 |
34250.5154610953 |
21411.7417484523 |
19872.739806872 |
39863.5450594187 |
41915.4116960219 |
41918.5032396401 |
POS_7444 |
12.204 |
425.37335 |
17(21)-Hopen-6-one |
[M+H]+ |
C30H48O |
OZFAGHUNGAZEMO-VKNUIDEPSA-N |
CC(C)C1=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)C5C(=O)C[C@@]34C)[C@@]2(C)CC1 |
Lipids and lipid-like molecules |
Prenol lipids |
Hopanoids |
|
0.774 |
47884.1484602592 |
54613.2029088996 |
51048.2673577981 |
52503.7205691433 |
49303.1038733498 |
53591.0037367135 |
73236.1643790009 |
62166.8487956346 |
63633.0436774993 |
65867.3127566867 |
70680.0320327503 |
68257.1046499265 |
75854.4232150917 |
102896.277071364 |
91000.7426447886 |
86382.1287195193 |
80726.7203495117 |
91242.9546935172 |
29155.7351503359 |
14232.5265822286 |
15892.0712211891 |
16515.0793847803 |
16449.4477896891 |
18263.6252799597 |
32337.6975968618 |
33025.9413425161 |
33000.7656946813 |
POS_7475 |
2.136 |
427.12079 |
(1S)-1alpha-(beta-D-Glucopyranosyloxy)-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4,7alpha-dicarboxylic acid 4-methyl ester |
[M+Na]+ |
C17H24O11 |
RLCWEUBIDIWNEA-JACXBSBZSA-N |
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@H](CC[C@H]13)C(O)=O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.809 |
49.5843043290578 |
31.5708706823741 |
114.352736049618 |
242.510084769733 |
186.347176525835 |
383.487159025225 |
109334.230544344 |
100690.664363884 |
110120.921643511 |
111292.755008124 |
113673.076702975 |
116456.808958253 |
1432.94890770954 |
1383.00981370479 |
153.276854020458 |
1552.06996826334 |
181.2447617166 |
818.733778929874 |
1538.3957528734 |
1578.58641739111 |
818.068226447439 |
1477.63374758299 |
1272.80866509216 |
1835.37319060693 |
24222.4729125518 |
24694.1994861096 |
24692.6871169407 |
POS_7478 |
4.792 |
427.15411 |
(E)-3-[3-Methoxy-4-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]phenyl]prop-2-en-1-ol |
[M+K]+ |
C22H28O6 |
CZVGIALASULOAU-VOTSOKGWSA-N |
COC1=C(OC(C)CC2=CC(=C(OC)C(=C2)OC)OC)C=CC(=C1)\\C=C\\CO |
Phenylpropanoids and polyketides |
Cinnamyl alcohols |
|
|
0.723 |
13429.5516751741 |
13807.5146548135 |
13739.9882426582 |
14046.3870956525 |
14009.7798959448 |
15276.2650118263 |
12680.0035820998 |
11535.5375921914 |
13431.5722562774 |
14480.8960692694 |
12392.6943569618 |
16204.9029613953 |
10791.6942894577 |
9581.04595593499 |
9358.57109861998 |
9446.64603526086 |
8673.96086471257 |
9154.22451227803 |
13098.7905481907 |
11952.2048001114 |
11630.7664131866 |
13734.439166592 |
13504.2990984401 |
12953.7040081334 |
10890.0328212414 |
9618.78989706169 |
10495.9999842646 |
POS_7482 |
4.904 |
427.18872 |
Leupeptin |
[M+H]+ |
C20H38N6O4 |
GDBQQVLCIARPGH-CGZBRXJRSA-N |
CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.764 |
3195.3290696562 |
1178.75379869852 |
1031.46460801265 |
837.407003087812 |
1177.74596984261 |
1219.51674316551 |
77315.3472159426 |
76887.0041831235 |
80380.522211994 |
81059.1802931593 |
81798.6998604223 |
80108.850433878 |
7669.96733570193 |
7309.77562771607 |
11841.9015404764 |
7286.80969175278 |
7974.77751682749 |
13065.560887974 |
3270.5604025149 |
2530.31138715133 |
2432.98685621203 |
8004.78689032479 |
3698.08064091556 |
2758.50647044187 |
34203.000024366 |
35600.5221720516 |
33555.96773322 |
POS_7490 |
8.476 |
427.20654 |
1'(2'H)-Naphthalene]-7-carboxaldehyde, 3',4',4'a,5',6',7',8',8'a-octahydro-4,6',7'-trihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-spiro[benzofuran-2(3H) |
[M+Na]+ |
C23H32O6 |
NZIVCAVTGFEAJT-UHFFFAOYSA-N |
CC1CCC2C(C)(C)C(O)C(O)CC2(C)C13CC4=C(O3)C(=C(CO)C=C4O)C=O |
Organoheterocyclic compounds |
Benzofurans |
|
|
0.782 |
6979.02934090429 |
7394.91162444267 |
7134.48095452452 |
5938.25058533322 |
6579.67505141343 |
9198.57440569745 |
4839.86619406917 |
4059.23700535094 |
6054.29582666852 |
4749.9167312696 |
4982.45741362253 |
4640.48526121865 |
4546.02123517877 |
4932.9104921593 |
4156.87804260422 |
4388.99838687409 |
4853.8283998422 |
3769.54075885475 |
5321.7227462619 |
5259.08820536355 |
5110.37378378157 |
6470.12127132455 |
5689.9365069015 |
5856.69566952805 |
5284.67696673901 |
5693.90915329114 |
5283.8178782776 |
POS_75 |
12.083 |
87.0798 |
2-Pentanone |
[M+H]+ |
C5H10O |
XNLICIUVMPYHGG-UHFFFAOYSA-N |
CCCC(=O)C |
|
|
|
|
0.712 |
189334.629371649 |
164016.121659274 |
389063.757066602 |
177089.22555247 |
190002.455461127 |
409698.487188193 |
354249.234380292 |
347043.05933262 |
396104.124785404 |
148762.536510946 |
326482.570799322 |
125031.157068227 |
284293.477265755 |
224689.169367378 |
183632.369489877 |
266278.462427046 |
412437.092866138 |
291097.592546537 |
303703.83509508 |
270233.339202419 |
384056.407794178 |
426050.911153283 |
420698.965388285 |
405295.647504988 |
365407.851670509 |
187585.885301878 |
369438.385536139 |
POS_7500 |
11.827 |
427.30209 |
Acetyl-Leu-Leu-Arg-al |
[M+H]+ |
C20H38N6O4 |
GDBQQVLCIARPGH-IKGGRYGDSA-N |
CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C=O |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.889 |
35646.74451388 |
39935.5039069672 |
31887.9639556472 |
43478.7328664082 |
43203.5911394898 |
50433.9523125215 |
125673.280364281 |
71946.8790001943 |
123220.897699343 |
133350.841815011 |
124833.427174943 |
127729.522269412 |
55111.3532685285 |
52667.6175737561 |
47480.088678315 |
44649.5338476025 |
45139.6454933287 |
46947.6760410786 |
55901.3968748343 |
60408.4245169614 |
56170.3144579401 |
59293.816816305 |
50880.1635935342 |
63212.8660717704 |
70286.2602729418 |
64970.4249497236 |
68454.9999340956 |
POS_7505 |
13.09 |
427.35455 |
(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one |
[M+H]+ |
C29H46O2 |
FFKIQLXJMQUBQZ-CMDGGOBGNA-N |
O=C1C=C2C(O)CC3C(CCC4(C)C(CCC34)C(C=CC(CC)C(C)C)C)C2(C)CC1 |
|
|
|
|
0.76 |
329664.91801494 |
243484.690986052 |
242796.739833363 |
255301.911167612 |
247152.241132171 |
269999.051619272 |
337977.432308121 |
481687.569500769 |
456146.633659263 |
411741.488217077 |
433022.745811023 |
464174.018822666 |
237056.365600228 |
269633.275253178 |
237827.650085004 |
260397.968114528 |
223774.35978276 |
209462.504191341 |
70989.1047269639 |
95463.7714722229 |
95170.7187686779 |
92309.243809211 |
81983.9236971309 |
88189.9561442214 |
197849.205195508 |
197896.933101176 |
195790.381092788 |
POS_7513 |
12.359 |
427.39084 |
beta-Amyrin |
[M+H]+ |
C30H50O |
JFSHUTJDVKUMTJ-QHPUVITPSA-N |
CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 |
Lipids and lipid-like molecules |
Prenol lipids |
Triterpenoids |
C08616 |
0.741 |
140122.237302318 |
71307.1170424572 |
59975.6403212348 |
67515.6977651027 |
112077.258799065 |
104696.350240734 |
47644.4563913809 |
100635.408644989 |
92939.4125970078 |
104469.678807685 |
109134.586772494 |
116323.185536141 |
110798.130870369 |
184300.632307602 |
137034.790338119 |
77269.9674272614 |
75295.3140663875 |
134982.984033455 |
74866.6225088808 |
49764.4101541235 |
27221.7068753769 |
35144.728629486 |
37586.474262842 |
35445.7464644019 |
2922.98000477368 |
4120.59198221969 |
2958.80123386877 |
POS_7514 |
13.831 |
427.39099 |
Taraxasterol |
[M+H-H2O]+ |
|
XWMMEBCFHUKHEX-ZJJHUPNDSA-N |
C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CCC1=C |
Lipids and lipid-like molecules |
Prenol lipids |
Triterpenoids |
|
0.78 |
11867.9925693736 |
6021.29249656943 |
3663.88315739765 |
7841.21232357068 |
6614.04601564526 |
7178.78834503718 |
891752.359005772 |
910441.623416807 |
938489.057945431 |
940242.762984418 |
956557.625475313 |
923799.039755058 |
115528.188802264 |
104642.794438264 |
111348.827359892 |
111716.172844915 |
136152.868689144 |
124541.533651628 |
51804.6891710032 |
43287.6783025597 |
42139.6533376611 |
52008.1628341971 |
50690.8277358829 |
44675.5391744465 |
350818.447042147 |
330098.027003252 |
350778.372855088 |
POS_7522 |
5.279 |
428.23611 |
Dixyrazine |
[M+H]+ |
C24H33N3O2S |
MSYUMPGNGDNTIQ-UHFFFAOYSA-N |
CC(CN1CCN(CCOCCO)CC1)CN2C3=CC=CC=C3SC4=CC=CC=C24 |
Organoheterocyclic compounds |
Benzothiazines |
Phenothiazines |
|
0.76 |
824.505637261872 |
591.163675908024 |
756.159359964569 |
655.779863413667 |
730.543845378187 |
465.860744931376 |
97342.6156675199 |
89746.7973082247 |
95420.9516570125 |
96944.4406817481 |
101730.713347151 |
101038.2856071 |
7668.27851281397 |
6691.70633438461 |
7207.43305535553 |
7538.59023232394 |
8119.74655947722 |
8164.41727835311 |
2111.78017239615 |
1254.97267728629 |
2882.57662645347 |
3030.04696911202 |
2965.79031589693 |
3642.24089226334 |
30317.4710042307 |
29767.8748527132 |
30514.3818336436 |
POS_7529 |
8.985 |
428.89023 |
Tris(1,3-dichloro-2-propyl)phosphate |
[M+H]+ |
C9H15Cl6O4P |
ASLWPAWFJZFCKF-UHFFFAOYSA-N |
ClCC(CCl)O[P](=O)(OC(CCl)CCl)OC(CCl)CCl |
Organic acids and derivatives |
Organic phosphoric acids and derivatives |
Phosphate esters |
|
0.945 |
184932.503054471 |
191364.361722593 |
248839.249846503 |
205722.730498908 |
194966.369387905 |
196823.368515992 |
151390.291567837 |
140959.35058537 |
136954.38984253 |
133118.045267572 |
147201.564950304 |
138280.423122247 |
159165.545286976 |
147896.053041442 |
144567.859630529 |
147757.839947684 |
230998.587774703 |
159656.794954319 |
202989.772285753 |
194438.076570629 |
189544.597136739 |
175099.628503238 |
215976.24202568 |
208873.978585101 |
178591.484704694 |
178727.263623894 |
172833.977686247 |
POS_7537 |
5.379 |
429.16205 |
Isolupalbigenin |
[M+Na]+ |
C25H26O5 |
FXJPTJQFJYNFKC-UHFFFAOYSA-N |
CC(C)=CCC1=C(O)C=CC(=C1)C2=COC3=C(CC=C(C)C)C(=CC(=C3C2=O)O)O |
Phenylpropanoids and polyketides |
Isoflavonoids |
Isoflav-2-enes |
|
0.801 |
767835.536645924 |
776211.361503218 |
755814.929596422 |
775991.140608038 |
806444.298115248 |
794420.239785434 |
33908.7242114227 |
35329.5860483336 |
38999.133970243 |
41229.7641146122 |
30593.7249731232 |
40498.1613745582 |
312654.868572656 |
298652.118335153 |
304414.15814606 |
298851.20555001 |
291260.149725242 |
297199.840409069 |
91782.245087811 |
96535.8427299022 |
94991.9303894031 |
95545.5117069003 |
97814.1820731461 |
98384.2837168538 |
199488.617175178 |
199950.537452916 |
200227.10831052 |
POS_7544 |
4.686 |
429.20877 |
4-Hydroxy-6-methyl-3-methylidene-5-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-2-one鑱借伣 |
[M+H]+ |
C21H32O9 |
HYMAKZYMIDUXML-BTUKQMCYSA-N |
CC(CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=C(C)CC3OC(=O)C(=C)C3C2O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene lactones |
|
0.797 |
3191.69274007499 |
3304.92252316532 |
2316.39641406503 |
3585.3609993018 |
3154.6642909363 |
3054.69977430531 |
245958.091394178 |
169366.606707025 |
143058.994289794 |
235357.340427945 |
140373.553375887 |
237488.641633239 |
4276.20970896104 |
20913.6220136911 |
19786.2100720081 |
20205.5331848189 |
21570.6946887436 |
18463.0864127771 |
7108.13810898673 |
14636.7207957413 |
10681.7481699163 |
9090.80370770423 |
17061.1290107805 |
15945.3731784065 |
99629.291921372 |
99630.7555204552 |
100285.227145652 |
POS_7557 |
13.936 |
429.36926 |
13'-Hydroxy-alpha-tocopherol |
[M+H-H2O]+ |
C29H50O3 |
URYLCCKXLNXSRS-XIRVVSDESA-N |
OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)CO)C)C |
|
|
|
|
0.712 |
84154.858386094 |
85733.6148742728 |
98690.8234315316 |
87189.3148654344 |
100655.537403283 |
107361.08585973 |
155050.907783484 |
155736.767923238 |
151695.852643933 |
158414.833806001 |
171293.798472328 |
177944.161052931 |
623632.146770271 |
662829.977692477 |
610512.158273827 |
579199.078049793 |
557464.300855845 |
563139.230490664 |
354427.465151301 |
389677.948663371 |
396744.7824995 |
393863.015086882 |
392554.09036823 |
376529.163505276 |
326665.307924957 |
306169.751086792 |
326578.798490948 |
POS_7603 |
13.176 |
431.17545 |
Bidwillon A |
[M+Na]+ |
C25H28O5 |
QUBRRXBPXPHDJO-UHFFFAOYSA-N |
CC(C)=CCC1=CC2=C(OCC(C2=O)C3=CC=C(O)C=C3O)C(=C1O)CC=C(C)C |
Phenylpropanoids and polyketides |
Isoflavonoids |
Isoflavans |
|
0.78 |
15916.4613080328 |
18558.0372616398 |
16737.3332937285 |
17882.0283951157 |
19809.1785478601 |
16980.3168891322 |
16318.6768086678 |
13696.5924818574 |
14873.2726242573 |
12668.5526696722 |
13595.4416353046 |
13330.138178917 |
25330.8057909741 |
24714.3167050205 |
28327.0606517977 |
29798.3448692888 |
32609.4515881529 |
26437.5462330024 |
21566.6662969139 |
25099.2164442945 |
26716.5611575865 |
23686.7780232619 |
28530.8851480993 |
28310.833549969 |
15941.0319136 |
15852.128521776 |
16304.8812566505 |
POS_7618 |
9.938 |
431.27423 |
hyocholic acid |
[M+Na]+ |
C24H40O5 |
DKPMWHFRUGMUKF-WQOPRVDTSA-N |
CC(CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CCC12C)C4(C)CC[C@H](C[C@H]4[C@H]([C@H]3O)O)O |
|
|
|
|
0.721 |
725.694023595084 |
875.96719593696 |
513.028250364226 |
717.683608566031 |
417.259953788224 |
463.441820074417 |
27664.606318575 |
24691.783513851 |
26275.063037553 |
31328.3118455641 |
30165.6717900165 |
27398.576070476 |
40720.9627894184 |
40928.1365611948 |
40522.3616852831 |
40174.163833086 |
38959.5131983713 |
40569.0167246279 |
4358.82254097331 |
3538.89344435465 |
4922.30246615302 |
4753.62060920102 |
8192.02268214302 |
4190.63186012342 |
20051.1410532226 |
19145.9360767607 |
20054.8512123396 |
POS_7632 |
14.397 |
431.38861 |
Vitamin E |
[M+H]+ |
C29H50O2 |
GVJHHUAWPYXKBD-IEOSBIPESA-N |
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(=C(C)C(=C2C)O)C |
Lipids and lipid-like molecules |
Prenol lipids |
Quinone and hydroquinone lipids |
C02477 |
0.792 |
2417339.9534671 |
2977473.1146803 |
2684573.83778567 |
2945574.16511056 |
2915036.47748364 |
2837265.23284085 |
2786316.67589621 |
3237840.8152195 |
3200449.79316927 |
3196964.2389695 |
3201796.53592697 |
3419109.58880555 |
972625.070541131 |
866497.902243207 |
826340.012309605 |
788849.831683401 |
749736.138704076 |
767337.372001372 |
8660906.76596284 |
9151462.57642842 |
8242677.75546199 |
8918700.7997202 |
8288231.19951443 |
7675799.21520616 |
3878288.87589169 |
3977335.64924339 |
3878630.67737757 |
POS_7642 |
8.567 |
432.23605 |
[1,14-Dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate鑱借伣 |
[M+ACN+H]+ |
C22H30O6 |
WZYGIALDVOKLLL-UHFFFAOYSA-N |
CC1C(O)C2(OC(C)=O)C(C3C=C(CO)CC4C(C=C(C)C4=O)C13O)C2(C)C |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.843 |
116312.039862949 |
153668.107285741 |
130616.983329034 |
133266.540461991 |
131220.861063122 |
141300.080160148 |
90319.1130771644 |
107258.269042789 |
94459.8666229578 |
91501.0101166804 |
98718.5542692563 |
110168.694640223 |
176411.123238043 |
208356.040739067 |
151222.284014011 |
166748.408245066 |
177312.550526118 |
184514.412975851 |
172036.428659667 |
169816.061030611 |
174130.994611043 |
181401.79166496 |
183791.537997282 |
163381.533122996 |
139516.402016399 |
149940.916143666 |
139525.992113598 |
POS_7653 |
5.208 |
433.11224 |
Isovitexin |
[M+H]+ |
C21H20O10 |
MYXNWGACZJSMBT-VJXVFPJBSA-N |
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
|
0.951 |
2735.73211756331 |
2089.8995414708 |
1930.08435716577 |
1092.51106190687 |
1511.59818984795 |
1287.22250606388 |
13077671.0644949 |
12381827.7635118 |
13385601.6474843 |
13334307.9372175 |
14032509.2083805 |
15025970.3768472 |
152061.178117279 |
161845.545654288 |
148294.199544336 |
151144.47615439 |
154446.340511733 |
153311.459116917 |
31768.2093078708 |
25442.1865291707 |
26128.5714040572 |
25099.6547715066 |
24694.1032901678 |
24359.4291210981 |
2854092.69468862 |
2854346.86968585 |
2874420.54240354 |
POS_7655 |
5.019 |
433.16284 |
(2S)閳?閳?2閳ユ亞minoacetamido)閳?閳?4閳ユ亪yanophenyl)閳ユら垾?9H閳ユ亴luoren閳?閳ユ伈l)propanamide |
[M+Na]+ |
C25H22N4O2 |
WNVKQPTYEZCTFN-QHCPKHFHSA-N |
NCC(=O)N[C@@H](CC1=CC=C(C=C1)C#N)C(=O)NC2=CC3=C(C=C2)C4=C(C3)C=CC=C4 |
Organic acids and derivatives |
Carboxylic acids and derivatives |
Amino acids, peptides, and analogues |
|
0.765 |
13352.6166827966 |
14008.3516809133 |
14242.6815120367 |
14289.6510968083 |
18595.4219572003 |
14459.3419560709 |
3504.77234519942 |
3049.11730419173 |
2324.98827917549 |
3084.93049110363 |
3717.90162102653 |
2632.86103696163 |
3127.63690243408 |
3176.96171617022 |
2414.8348966659 |
3345.37207508709 |
2982.32965815766 |
3333.42631048796 |
2548.64606981159 |
2425.55027290391 |
2282.35560294076 |
2247.04481645005 |
2225.48126873954 |
2689.57307850802 |
3378.21346918197 |
3297.68154770743 |
3297.73217221383 |
POS_7666 |
11.26 |
433.21729 |
Forskolin |
[M+H]+ |
C22H34O7 |
OHCQJHSOBUTRHG-KGGHGJDLSA-N |
CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C |
Lipids and lipid-like molecules |
Prenol lipids |
Triterpenoids |
C09076 |
0.757 |
9677.59374824742 |
7985.5367845595 |
5526.80189120487 |
7014.50126107644 |
7336.94912933056 |
8817.36223078928 |
6606.72161686059 |
6329.55217069224 |
8388.3221806177 |
6507.24181191135 |
6992.17403401049 |
7370.52118214932 |
29782.7467865728 |
38431.7926262452 |
13744.3627941397 |
30093.1582601045 |
41373.9043993137 |
36398.6170091119 |
15586.9177314244 |
17895.6576299137 |
17863.4219214087 |
16831.6539449085 |
17787.7540233312 |
16506.5019772933 |
18540.3210747632 |
17172.4400386728 |
18533.5987312521 |
POS_7705 |
4.428 |
435.18262 |
Mundulone |
[M+H]+ |
C26H26O6 |
KJTDZAHLWHEULN-UHFFFAOYSA-N |
COC1=C(C=CC2=C1C=CC(C)(C)O2)C3=COC4=C(C=C5CC(O)C(C)(C)OC5=C4)C3=O |
Phenylpropanoids and polyketides |
Isoflavonoids |
Isoflavans |
|
0.798 |
42644.3730991638 |
45431.7493093307 |
44136.7904563492 |
46452.2148933737 |
48218.7318312581 |
47290.3626820108 |
22871.0224282942 |
21892.6115688516 |
22700.857802526 |
20648.5534697804 |
23703.3059954079 |
22529.055132834 |
15696.7497080199 |
16531.1494449032 |
16252.0813208272 |
15082.7894959618 |
15369.5191733636 |
15202.1784862527 |
57022.6337575542 |
58994.2566198685 |
58911.2395610925 |
57543.3604550007 |
56349.8431480466 |
58938.884471844 |
27088.6445691746 |
26287.7265211529 |
27086.7771501396 |
POS_772 |
6.302 |
155.13966 |
Nerol |
[M+H]+ |
C10H18O |
GLZPCOQZEFWAFX-YFHOEESVSA-N |
CC(C)=CCCC(C)=CCO |
Lipids and lipid-like molecules |
Prenol lipids |
Monoterpenoids |
C09871 |
0.776 |
3488.19411498946 |
4123.32067621985 |
5326.48125925332 |
6551.9352862717 |
5248.89172286406 |
5047.7651383187 |
50179.73738016 |
54142.8719993248 |
51512.4929683861 |
51127.8612662484 |
51559.1009556264 |
54060.9372107668 |
2209.78678084673 |
7707.92510886487 |
11909.6088406272 |
6394.20848316984 |
6633.28480181826 |
8559.90989033781 |
5313.87008126665 |
11661.5366898705 |
6606.26029926014 |
7127.47234848334 |
6702.44727490279 |
10309.1034104887 |
21459.8468451264 |
25233.7530882422 |
21443.5640668926 |
POS_7762 |
4.721 |
437.23315 |
Nonaethylene glycol |
[M+Na]+ |
C18H38O10 |
YZUUTMGDONTGTN-UHFFFAOYSA-N |
OCCOCCOCCOCCOCCOCCOCCOCCOCCO |
Organic oxygen compounds |
Organooxygen compounds |
Ethers |
|
0.838 |
10492.4829713997 |
10789.7676564336 |
12571.6670304198 |
10070.5972740094 |
10437.9712381098 |
11177.3113129898 |
28197.0769709294 |
28902.6062481011 |
29000.2644369155 |
28598.3625020314 |
28294.0515415198 |
28456.0636182524 |
22909.9963115456 |
22664.9199452908 |
21114.8693776961 |
24030.3191150405 |
28189.9002804338 |
23502.2483886406 |
11221.0537999942 |
12141.6791885752 |
10854.6320249763 |
9763.15436697083 |
14581.792834373 |
10055.1952371456 |
17406.6841680525 |
16854.4682718279 |
16854.3440368261 |
POS_7793 |
5.169 |
438.2182 |
(E)-3-(4-Methoxyphenyl)-1-[2,4,6-trimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one |
[M+ACN+H]+ |
C24H28O5 |
GGNVSANPVOEGII-GXDHUFHOSA-N |
COC1=CC=C(C=CC(=O)C2=C(OC)C=C(OC)C(=C2OC)CC=C(C)C)C=C1 |
Phenylpropanoids and polyketides |
Linear 1,3-diarylpropanoids |
Chalcones and dihydrochalcones |
|
0.743 |
6577.37568132345 |
5365.38116157645 |
6162.97562354828 |
5432.8226766875 |
4734.45370699832 |
5984.14464326886 |
7717.46040768858 |
7862.55562300053 |
6717.68834184432 |
8208.91723953581 |
10651.27522412 |
10852.060525879 |
1017555.45780499 |
94549.063499959 |
826827.239969668 |
1012084.89099646 |
523039.324807141 |
1385756.29188197 |
14832.8729843112 |
40849.740249172 |
35089.6278451555 |
84187.3593216373 |
43304.2506292428 |
33814.6748069313 |
315933.133668489 |
57815.3792249706 |
319242.717436658 |
POS_7812 |
6.014 |
438.27795 |
Neoline/Bullatine B |
[M+H]+ |
C24H39NO6 |
XRARAKHBJHWUHW-SMCICNQZSA-N |
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)O)COC |
|
|
|
|
0.755 |
11844.824804496 |
13766.4179558037 |
19329.5029472407 |
14091.7511647022 |
15533.7135581553 |
16407.693850824 |
13057.8039245192 |
13416.8959903254 |
12904.4812187087 |
14953.5880790465 |
10524.4586932167 |
15028.5369461708 |
10154.9699546926 |
11835.7781443113 |
7500.93351809865 |
10508.0399411666 |
14214.5013570327 |
10800.2269103379 |
15288.2521920018 |
14133.8169764089 |
14868.8937343975 |
14987.5096750408 |
22465.4778219682 |
14459.6357356558 |
10915.7098479213 |
9806.930656972 |
10901.1652854696 |
POS_7824 |
6.685 |
439.13589 |
Kotanin |
[M+H]+ |
C24H22O8 |
CSJOUDOXDHMIAH-UHFFFAOYSA-N |
COC1=CC(=O)OC2=C1C(=CC(=C2C3=C(OC)C=C(C)C4=C3OC(=O)C=C4OC)OC)C |
Phenylpropanoids and polyketides |
Coumarins and derivatives |
|
|
0.762 |
7472.06269981129 |
7177.57409315601 |
8228.29375073111 |
8867.99236821714 |
7402.19023038689 |
8342.13558894499 |
1108.68797434577 |
1995.50178018918 |
4852.69257270865 |
1638.73143310136 |
3127.68223211214 |
1771.44669071961 |
28989.3382410071 |
30165.3401240837 |
30160.2751415762 |
29034.9292474524 |
31369.8956912984 |
28332.8701961021 |
48663.0910605149 |
48360.9298885453 |
49011.0992181282 |
50805.1008430661 |
49867.6381207161 |
49730.5664509844 |
18873.9999865147 |
18177.2084310525 |
19266.2416083603 |
POS_7828 |
4.781 |
439.15628 |
Phenethyl 2-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside |
[M+Na]+ |
C19H28O10 |
CGZNTHDUAFIKOH-BMVMOQKNSA-N |
OCC1OC(OCCC2=CC=CC=C2)C(OC3OCC(O)C(O)C3O)C(O)C1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.872 |
211064.17846608 |
205512.39715335 |
195928.758622937 |
220436.832837984 |
220456.334886893 |
229450.511407782 |
114593.339120563 |
108205.570934329 |
112585.308930886 |
113626.551338623 |
115013.192964872 |
111203.597110557 |
357043.253408779 |
360709.066032372 |
354438.850217859 |
350918.626634597 |
332674.103481611 |
347153.206010355 |
553925.232812979 |
568584.46850145 |
639059.659504689 |
603631.866690366 |
587368.351286797 |
629197.615320849 |
220862.776349323 |
217573.273548261 |
220858.137198399 |
POS_7829 |
4.023 |
439.15634 |
Sayaendoside |
[M+Na]+ |
C19H28O10 |
UWKRNCNWJVCHGZ-DERWZFJFSA-N |
OCC1OC(OCCC2=CC=CC=C2)C(OC3OCC(O)(CO)C3O)C(O)C1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.842 |
273188.350691744 |
208545.549869781 |
212982.271856182 |
279062.047098753 |
276246.212869389 |
273123.629159752 |
27691.052272248 |
53151.7891018513 |
39878.3003392121 |
31275.5448325606 |
28215.3675282122 |
51012.4618100778 |
11917.2125858798 |
15085.3944618407 |
10859.8626183026 |
9939.3109757637 |
10021.856316612 |
10087.7318470667 |
53284.7872839586 |
51106.6845762839 |
67541.982378001 |
70042.2676524646 |
69257.7431952963 |
71049.2051289584 |
55350.2295942259 |
60228.24239772 |
60163.0764367992 |
POS_7882 |
5.613 |
441.11108 |
Barbaloin |
[M+Na]+ |
|
AFHJQYHRLPMKHU-OSYMLPPYSA-N |
OCC1OC(C(O)C(O)C1O)C2C3=C(C(=CC=C3)O)C(=O)C4=C2C=C(CO)C=C4O |
Benzenoids |
Anthracenes |
|
|
0.815 |
3017.55923059728 |
3683.92828246717 |
507.112601301885 |
424.783373833693 |
2449.17057654389 |
3520.38675463348 |
2670.57123350163 |
2808.66693665653 |
2831.6908603932 |
3268.95300034559 |
3221.59292585273 |
3412.02557778448 |
2170.57833529425 |
2858.89821145938 |
3616.32535976635 |
2986.64328835485 |
2191.35280941265 |
2368.57148415984 |
26422.5278239537 |
26633.5706746369 |
27183.2974626239 |
27619.0975799402 |
27135.7140129921 |
28285.5961420529 |
4566.38879165229 |
4310.6968614699 |
4300.94139940318 |
POS_7888 |
3.209 |
441.13477 |
Ginkgolide C |
[M+H]+ |
C20H24O11 |
AMOGMTLMADGEOQ-UHFFFAOYNA-N |
O=C1OC2OC34C(=O)OC5C(O)C(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O |
|
|
|
|
0.828 |
14325.1086784463 |
13686.8576833388 |
13307.2782792882 |
14928.2450941046 |
15080.6197537284 |
14166.7402526611 |
7753.73273376887 |
6780.23014873994 |
6801.51074233086 |
9269.90505337505 |
7570.91576073331 |
6786.16502943182 |
7286.05679010541 |
7263.55818433415 |
6552.28876063045 |
6629.67492620666 |
6102.80220834629 |
5438.55053781071 |
39305.6186308209 |
37916.3324637078 |
40629.4999388499 |
40177.5977490407 |
35401.7261049196 |
37250.1104568318 |
14495.9999932419 |
14164.6778622912 |
14709.4606246176 |
POS_7899 |
9.628 |
441.25833 |
Simvastatin |
[M+Na]+ |
C25H38O5 |
RYMZZMVNJRMUDD-HGQWONQESA-N |
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 |
Organoheterocyclic compounds |
Lactones |
Delta valerolactones |
|
0.812 |
451.052417733099 |
1208.88712676787 |
686.923485041254 |
669.585366007572 |
450.894908829548 |
748.565382259868 |
2408.45286673844 |
1791.08490343789 |
3188.81886212881 |
1580.05699657564 |
2371.25348807127 |
1906.0449259921 |
35575.7133577598 |
35197.5530342998 |
31598.3891459076 |
34337.2859009502 |
35237.2964120047 |
33721.5302418516 |
4406.70693182651 |
5686.84245460811 |
5973.48752097392 |
4933.96848471332 |
5530.63732543765 |
5495.94388913386 |
10024.1888652679 |
10024.6441506019 |
10141.6605284139 |
POS_7908 |
13.636 |
441.36966 |
22-Hydoxy-2-hopen-1-one |
[M+H]+ |
C30H48O2 |
YLKHZBZGHNOEES-LISTXKHRSA-N |
CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC[C@H]4[C@@]3(C)CCC5C(C)(C)C=CC(=O)[C@]45C |
Lipids and lipid-like molecules |
Prenol lipids |
Hopanoids |
|
0.719 |
5726.18675220683 |
2676.46940854365 |
2642.59795152203 |
1593.92571135189 |
4074.17498372904 |
7939.25232319578 |
76814.3131179892 |
82514.9406972779 |
104628.021641981 |
98487.181501123 |
122352.708048352 |
87702.4489622627 |
109198.74075545 |
98875.0743785966 |
52564.339284827 |
97325.9154509769 |
94277.8085315471 |
105239.337627829 |
21016.3708073183 |
25491.4997327532 |
26656.3364512949 |
32701.9850586468 |
23041.731729251 |
27061.9133738198 |
46128.0231854724 |
42926.6810455012 |
46140.526847507 |
POS_7946 |
5.438 |
443.13272 |
Isorhapontin |
[M+Na]+ |
C21H24O9 |
KLPUXMNQDCUPNO-DXKBKAGUSA-N |
COC1=C(O)C=CC(=C1)C=CC2=CC(=CC(=C2)OC3OC(CO)C(O)C(O)C3O)O |
Phenylpropanoids and polyketides |
Stilbenes |
Stilbene glycosides |
C10266 |
0.725 |
1266.67773276313 |
1430.08645033031 |
1387.86845047252 |
1598.67733069599 |
1632.18612593911 |
1515.20906141608 |
3881.77356501171 |
3112.11568774954 |
3426.81861737339 |
3695.16250425656 |
3794.74843899392 |
3180.06942904765 |
38372.6240559014 |
13542.4697371671 |
37460.402340639 |
35923.1596697945 |
12434.7547459924 |
12426.1745463819 |
16790.1078879935 |
17717.6191295892 |
16253.6074321719 |
17636.7824697012 |
17295.5886620361 |
16025.4198872194 |
7446.80268318421 |
7116.53500384223 |
7445.73641336504 |
POS_7955 |
5.159 |
443.19479 |
Trichoverrol A |
[M+Na]+ |
C23H32O7 |
QFKRKMXPKBHGGO-OYWHZMLYSA-N |
C[C@H](O)[C@@H](O)\\C=C\\C=C/C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(CO)[C@]1(C)[C@]24CO4 |
Lipids and lipid-like molecules |
Prenol lipids |
Sesquiterpenoids |
|
0.726 |
622.037138518504 |
1647.55732802775 |
728.97669907433 |
569.267437672631 |
1049.95233535834 |
877.982243135273 |
44969.7716607129 |
53878.5662252142 |
55402.0634876601 |
50975.0122032667 |
43550.6719159013 |
44661.5890787168 |
1460.74897636006 |
5964.31815212018 |
4603.97792866355 |
2535.81910020122 |
2064.09113614564 |
1677.5731735729 |
13687.0948309601 |
15825.9418577687 |
13213.040271779 |
14913.5324099607 |
15119.8303371867 |
15169.0583706884 |
25111.3999859471 |
22998.3912390483 |
24928.9959154359 |
POS_7982 |
13.826 |
443.38528 |
22-Hydroxy-7-hopanone |
[M+H]+ |
C30H50O2 |
ZEVZEKQZSJYHOF-GMXIBUEMSA-N |
CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC[C@@H]4[C@@]5(C)CCCC(C)(C)C5CC(=O)[C@@]34C |
Lipids and lipid-like molecules |
Prenol lipids |
Hopanoids |
|
0.74 |
3309.23078184349 |
2073.17473135227 |
735.362280854883 |
1458.24613221945 |
1418.53210355987 |
1720.57569126589 |
74154.1318849825 |
65559.9587559988 |
74462.5350171939 |
77395.2836528792 |
64964.4719698085 |
70093.466649868 |
109420.766125378 |
95848.9317792075 |
113846.643923383 |
114149.681224522 |
110473.236776739 |
105253.257148873 |
31285.3821087097 |
35932.0689517426 |
40936.1227664569 |
36729.0566426442 |
34829.9564381138 |
33169.6389876326 |
53403.2654188454 |
54131.7680422263 |
53404.4075797393 |
POS_7983 |
13.269 |
443.38596 |
22-Hydroxy-6-hopanone |
[M+H]+ |
C30H50O2 |
MAVUFYZBQWGXHD-GZTHSXTLSA-N |
CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC[C@@H]4[C@@]5(C)CCCC(C)(C)C5C(=O)C[C@@]34C |
Lipids and lipid-like molecules |
Prenol lipids |
Hopanoids |
|
0.796 |
6310.04726198271 |
6763.38826668822 |
4703.60613084429 |
5157.57073081648 |
5257.9227842022 |
6011.15555028623 |
86310.6321653817 |
84353.8942664904 |
85876.4479119591 |
84001.87188954 |
88634.695384825 |
91472.5790824211 |
39154.025712093 |
38105.8180635488 |
39210.9049237968 |
43669.7762624112 |
36571.3567552059 |
40489.8617935038 |
15061.8049457671 |
13450.7777967893 |
10600.9035769429 |
12608.0362628548 |
13327.3327243455 |
13222.7233008231 |
37890.5615877926 |
37882.3483917374 |
40459.0567792122 |
POS_7984 |
12.507 |
443.38632 |
21-Hopen-3-one |
[M+H]+ |
C30H48O |
NTZCFZIEUJGSQA-FAMROLOPSA-N |
CC(C)=C1CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@@]34C |
Lipids and lipid-like molecules |
Prenol lipids |
Hopanoids |
|
0.825 |
329.856499231312 |
630.59217602514 |
988.054458409114 |
1567.30771921986 |
1390.19124576586 |
3101.08796302941 |
213435.880700439 |
205563.994675513 |
206547.93820393 |
225126.662503822 |
216463.652067871 |
241999.436681924 |
117475.880026857 |
119443.458725046 |
103306.392199838 |
118869.063729367 |
105075.784998963 |
108310.384011831 |
10995.4597590421 |
8505.21002502109 |
10800.4134615439 |
10773.0271651096 |
9494.73461187286 |
12211.5110728246 |
88811.0406569317 |
93133.300996891 |
88540.0877851258 |
POS_8014 |
8.324 |
445.25391 |
Lovastatin acid |
[M+Na]+ |
C24H38O6 |
QLJODMDSTUBWDW-BXMDZJJMSA-N |
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(O)=O)C12 |
Organic acids and derivatives |
Hydroxy acids and derivatives |
Medium-chain hydroxy acids and derivatives |
|
0.832 |
1011.16308061688 |
1739.92178779098 |
1829.58775865023 |
1495.00969359197 |
1472.92306268404 |
1635.76751095053 |
297287.753266363 |
302059.812510554 |
309411.036618432 |
313704.916949583 |
322874.620566535 |
328586.287674896 |
7913.99980317788 |
7430.83939816304 |
7338.88297551585 |
6901.50589184099 |
8371.04913077915 |
6094.32566273971 |
3231.83645758312 |
2306.27672060153 |
3242.06125493625 |
3383.91289215425 |
3593.55631611095 |
3319.67299871567 |
77290.5838479881 |
75444.5279681657 |
77291.1088857456 |
POS_8024 |
13.27 |
445.36569 |
Topsentisterol A2 |
[M+H]+ |
C29H48O3 |
ZCQZIDOFCDVBNA-WDTQPNHXNA-N |
OC1CCC2(C)C3CCC4(C)C(CCC4C53OOC2(C=C5)C1)C(C)CC(C)C(C)C(C)C |
|
|
|
|
0.713 |
317213.422619983 |
315015.476178085 |
337634.992139624 |
347636.79482651 |
353342.911555819 |
353705.834431281 |
1328116.31175777 |
1385508.90824495 |
1389842.62166952 |
1424825.60714793 |
1433305.31171411 |
1447853.84407363 |
591331.504252554 |
527357.690466744 |
576517.969341156 |
529282.547033692 |
545281.439726781 |
534485.815218208 |
1764434.89002587 |
1684787.80827422 |
1741567.04606264 |
1781481.05686859 |
1654404.76201057 |
1884865.50963756 |
828158.396330319 |
828097.077791054 |
857491.094447977 |
POS_8055 |
6.158 |
447.1514 |
Purpurein |
[M+Na]+ |
C21H28O9 |
ZTMPDTJBTNGZJH-CBUJGKTRSA-N |
OC[C@H]1O[C@@H](OC2CCCCC2O)[C@H](OC(=O)\\C=C\\C3=CC=C(O)C=C3)[C@@H](O)[C@@H]1O |
Phenylpropanoids and polyketides |
Cinnamic acids and derivatives |
Hydroxycinnamic acids and derivatives |
|
0.71 |
9746.94887426448 |
9864.0863262921 |
10806.5573897389 |
12169.040111178 |
11976.6705007645 |
9492.84201993221 |
21552.2517964652 |
21308.6652794055 |
20484.8909793128 |
21111.3556053936 |
21974.0348568242 |
21066.2895171579 |
38291.4706604391 |
38163.8663698979 |
37419.6872259761 |
33476.943906394 |
35776.4176133614 |
35693.610603032 |
15942.7293431697 |
14893.303199157 |
14305.5773114016 |
14021.0860953634 |
16669.5878635981 |
15301.913449539 |
24335.2272339682 |
26128.2453473967 |
26123.7900350114 |
POS_8059 |
4.327 |
447.19598 |
HT-2 Toxin |
[M+Na]+ |
C22H32O8 |
PNKLMTPXERFKEN-MLXHEQMXSA-N |
CC(C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@]2(C)[C@]34CO4)C=C1C |
Lipids and lipid-like molecules |
Prenol lipids |
Sesquiterpenoids |
|
0.777 |
162235.486791919 |
161710.582018954 |
158061.300356686 |
177716.676939309 |
184660.718888208 |
182301.593552083 |
139261.70532489 |
138500.636743276 |
135793.955945118 |
136168.004396927 |
132342.644684064 |
140378.498941986 |
188573.049675244 |
197714.471736189 |
194121.114272328 |
176745.310314419 |
190630.011682746 |
185778.247502194 |
461769.154513655 |
474055.828111865 |
463131.54185069 |
457110.491979188 |
440534.951148889 |
467239.90190289 |
217464.999959047 |
216295.176630336 |
219420.940377117 |
POS_8088 |
3.108 |
448.19269 |
Oxaline |
[M+H]+ |
C24H25N5O4 |
SOHAVULMGIITDH-ZXPSTKSJSA-N |
CON1C2=CC=CC=C2[C@@]3(C=C(OC)C(=O)N4\\C(=C\\C5=CN=C[NH]5)C(=O)N[C@@]134)C(C)(C)C=C |
Organoheterocyclic compounds |
Indoles and derivatives |
Pyridoindoles |
|
0.701 |
79216.7496025933 |
80113.2585906722 |
82555.7528632319 |
86251.8928431676 |
91316.1893006621 |
95304.2328851461 |
126286.413252474 |
120016.818282873 |
121433.846776559 |
117560.174721696 |
128810.497054792 |
128280.93946809 |
300286.782892032 |
290618.988635811 |
308403.610837334 |
317745.723033805 |
296806.944067496 |
316567.007118826 |
197564.083603207 |
199181.093770681 |
210333.057374983 |
215536.151201742 |
206963.75846087 |
224055.713093205 |
191515.999972325 |
190620.494449008 |
192766.761432798 |
POS_8103 |
3.759 |
449.16202 |
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 2-methylbutanoate |
[M+Na]+ |
C17H30O12 |
FNVXTGOURNXUCQ-NVGKCVISSA-N |
CCC(C)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O |
Lipids and lipid-like molecules |
Saccharolipids |
Acyltrehaloses |
|
0.735 |
20742.8623259556 |
29346.6105102852 |
17963.0412701415 |
19989.4379244761 |
19774.1681677172 |
28537.9642299993 |
1935.06829296092 |
3822.89808276561 |
45386.1499112123 |
3154.24619673071 |
1725.24841832081 |
9428.91156776669 |
9840.39191434315 |
6847.75539446984 |
9237.05735985582 |
8751.46472600117 |
8511.12303627435 |
9384.14470532578 |
45841.7919062342 |
45768.3576331803 |
44271.6584307414 |
43345.9222002995 |
41096.3938764946 |
44283.1510513499 |
10040.5152148099 |
10057.3334616401 |
10331.3145014675 |
POS_8105 |
5.224 |
449.17615 |
Cyanidin 3-O-glucoside |
[M]+ |
C21H21O11 |
RKWHWFONKJEUEF-GQUPQBGVSA-O |
OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C4=CC(=C(O)C=C4)O)[C@H](O)[C@@H](O)[C@@H]1O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
|
0.733 |
12569.5799151044 |
11888.4264972653 |
12041.4742640335 |
12487.6627753971 |
13415.0322927612 |
14732.0296379603 |
49691.8257672817 |
42442.5793124032 |
51214.9298367805 |
45977.7429087367 |
51067.5214593318 |
58725.5766762455 |
31738.942605081 |
33528.7833386694 |
29657.1015719597 |
27608.7590204938 |
26724.5299699905 |
29055.7343664897 |
27470.8526013106 |
27421.0544750747 |
28320.2440515323 |
28406.5064570251 |
27508.3264814533 |
29619.7023769821 |
35750.2906052304 |
37242.4311639187 |
35753.9849381513 |
POS_8126 |
3.92 |
450.19797 |
Darendoside A |
[M+NH4]+ |
C19H28O11 |
WWVATHTYIDDAQF-DERWZFJFSA-N |
OCC1OC(OCCC2=CC=C(O)C=C2)C(OC3OCC(O)(CO)C3O)C(O)C1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.727 |
1420.40111257304 |
1460.16218248219 |
1503.31103939872 |
675.724622862798 |
808.728719497543 |
1661.86029795303 |
8469.98344329326 |
7881.71517145271 |
3457.33009067307 |
2199.56799432185 |
2166.57380054894 |
8617.87297801713 |
87263.7488782434 |
84950.9483970414 |
86081.4632284512 |
82758.2000998768 |
90732.8434642482 |
89892.2508429306 |
37214.4316003021 |
35976.0873052686 |
36690.3399827587 |
41338.6859795435 |
40502.4135652125 |
42689.9321409757 |
31899.8435282613 |
31622.5325417635 |
31622.3945908617 |
POS_8132 |
5.793 |
451.15515 |
2-Phenylethyl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside |
[M+Na]+ |
C20H28O10 |
WGMNBGJQXOIVGA-HJVQXQJGSA-N |
CC(O)(CC(O)=O)CC(=O)OC1C(O)C(CO)OC(OCCC2=CC=CC=C2)C1O |
Lipids and lipid-like molecules |
Saccharolipids |
|
|
0.79 |
676.045814061916 |
468.248405284401 |
1002.52951213207 |
1124.03943943367 |
797.880168715727 |
1222.3644540468 |
6336.06573924799 |
6316.34115678307 |
4735.38358664827 |
6538.27129462411 |
8266.20268466207 |
8045.73116979351 |
8744.58723773816 |
9739.12155594145 |
8371.90791836068 |
8371.44719301825 |
10014.5103642083 |
9485.95183689108 |
39749.757872281 |
40968.3391949194 |
41108.259892552 |
40362.8409018677 |
43133.4128424635 |
43546.4440072125 |
10688.3411224443 |
10592.2495456527 |
10590.6185846423 |
POS_814 |
0.658 |
160.03687 |
Trigonelline |
[M+Na]+ |
C7H7NO2 |
WWNNZCOKKKDOPX-UHFFFAOYSA-N |
C[N+]1=CC(=CC=C1)C([O-])=O |
Alkaloids and derivatives |
|
|
C01004 |
0.865 |
56010.4571492115 |
56370.8205851611 |
51015.121217468 |
55479.4131614545 |
56916.4393850036 |
55322.7903449789 |
161200.23467991 |
159419.160128325 |
173739.942862873 |
177201.313374056 |
164236.0081848 |
177878.819188422 |
33443.0608989531 |
35609.1443117169 |
30577.7331615469 |
37818.962153076 |
33847.53676504 |
38864.9820776218 |
34969.2099150525 |
35062.7896262809 |
35952.457851463 |
36210.6644402911 |
34259.9720460612 |
36509.521612198 |
62962.1484942978 |
65903.6672734239 |
62953.9255153994 |
POS_8144 |
13.625 |
451.35345 |
Dehydroeburicoic acid |
[M+H-H2O]+ |
C31H48O3 |
ONFPYGOMAADWAT-RBXKNRCSNA-N |
O=C(O)C(CCC(=C)C(C)C)C1CCC2(C3=CCC4C(C3=CCC12C)(C)CCC(O)C4(C)C)C |
|
|
|
|
0.737 |
19349.5804574826 |
3197.71387845223 |
2635.50523136902 |
5549.11288074859 |
2306.44018931396 |
4483.6274409766 |
333119.355308531 |
365797.439267022 |
375556.293940131 |
393190.636808156 |
435976.719621309 |
329411.150066457 |
315910.120516962 |
331333.554357081 |
335071.945471684 |
314857.883467694 |
307842.471136821 |
264231.158319852 |
198612.889392245 |
209184.805362508 |
242582.852452788 |
289819.646076517 |
201898.081530558 |
278347.381194474 |
242744.71774362 |
233885.271550786 |
232889.038700094 |
POS_8173 |
4.629 |
453.13531 |
Polygalatenoside A |
[M+Na]+ |
C19H26O11 |
RXRSNDCGNOOFLH-VZNNHAMSSA-N |
OCC1OCC(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.751 |
1272.61323159689 |
1342.2667610293 |
2233.75941002408 |
1620.85109370841 |
1126.33836680601 |
1549.9655949551 |
31753.8695801232 |
28154.7390175884 |
30125.9544861966 |
27070.3277134822 |
31926.0953779245 |
34859.5560879933 |
47084.9500402518 |
47476.2143467703 |
45085.2920826675 |
46829.6064071019 |
46265.5759138058 |
45774.1501343291 |
23565.4386469347 |
23706.9850621612 |
23863.6735323266 |
22976.0838098506 |
23132.3593877534 |
24506.6158782673 |
33677.5235232181 |
33677.8609501829 |
33915.0448586328 |
POS_8178 |
6.29 |
453.17087 |
4'-O-b-D-Glucosyl-5-O-methylvisamminol |
[M+H]+ |
C22H28O10 |
QVGFPTYGKPLXPK-OOBAEQHESA-N |
COC1=C2CC(OC2=CC3=C1C(=O)C=C(C)O3)C(C)(C)OC4OC(CO)C(O)C(O)C4O |
Organoheterocyclic compounds |
Benzopyrans |
1-benzopyrans |
|
0.781 |
619.640585281916 |
417.766636721856 |
269.18393386521 |
1101.15124429331 |
835.801566210039 |
418.669464845914 |
77888.1588342867 |
75760.3106075602 |
76109.4315632416 |
79854.028828472 |
78791.6520531858 |
66179.9811840273 |
539.500708772171 |
620.480967427691 |
369.604960498557 |
642.10034926565 |
238.518181240986 |
425.612119687622 |
2673.90735946663 |
1673.18226447174 |
2479.16690388053 |
2043.12077587144 |
3003.44057046504 |
2239.98469934453 |
15586.4078002682 |
15587.3902901066 |
15864.7217178412 |
POS_8184 |
6.447 |
453.2048 |
6-(beta-D-Glucopyranosyloxy)-4,5,6,7,8,8a-hexahydro-5-hydroxy-5-(1-hydroxy-1-methylethyl)-3,8-dimethyl-2(1H)-azulenone |
[M+Na]+ |
C21H34O9 |
HVAVGMDRUJHUOH-UURFWDJCSA-N |
CC1CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)(CC3=C(C)C(=O)CC13)C(C)(C)O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.713 |
30297.9285468583 |
35575.0911680503 |
37285.1277912207 |
42472.515182238 |
40445.7390513608 |
40992.5570796165 |
18792.2652379211 |
22489.5836555678 |
23489.7771305308 |
3814.3396740751 |
22523.8705092323 |
5891.93546450525 |
37249.9002964896 |
34938.0555909581 |
38136.2451639158 |
36592.6246759835 |
37882.3254785731 |
42617.7810448862 |
10669.0757960212 |
16589.038791939 |
16188.275333848 |
15816.3645358189 |
15295.1102266941 |
15866.7503973778 |
18349.6816071242 |
16813.5383414842 |
17915.9999812991 |
POS_819 |
5.204 |
161.05609 |
6-Methylcoumarin |
[M+H]+ |
C10H8O2 |
FXFYOPQLGGEACP-UHFFFAOYSA-N |
CC1=CC2=C(OC(=O)C=C2)C=C1 |
Phenylpropanoids and polyketides |
Coumarins and derivatives |
|
|
0.765 |
21949.8814896077 |
22752.7135329698 |
22300.8526300405 |
21892.9059254836 |
23701.6396500852 |
23124.2535461961 |
57225.1514983167 |
54793.9184635091 |
58983.6495515799 |
58849.660803589 |
62417.7912645163 |
63448.539325937 |
18753.1717511242 |
21282.7676644425 |
29314.1246482381 |
21362.9037658579 |
21126.5762165835 |
22666.8238500349 |
11995.2890017993 |
11752.0389560744 |
12214.3251233929 |
12912.1696009785 |
12369.5260691685 |
12126.1683724637 |
35965.7127331683 |
35733.994125223 |
35965.8755670992 |
POS_8227 |
11.536 |
454.2908 |
1-Hexadecanoyl-sn-glycero-3-phosphoethanolamine |
[M+H]+ |
C21H44NO7P |
YVYMBNSKXOXSKW-HXUWFJFHSA-N |
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCCN |
Lipids and lipid-like molecules |
Glycerophospholipids |
Glycerophosphoethanolamines |
|
0.92 |
577855.919411269 |
513278.924453897 |
470015.172438571 |
491965.482134161 |
498317.077918565 |
454971.679706155 |
141282.424195257 |
137986.381651076 |
123576.309838157 |
133341.949538882 |
135673.743501248 |
125822.210221519 |
2894083.54487698 |
3038157.4114956 |
3022478.96185573 |
3253100.53690206 |
2876972.80144694 |
3405363.3861958 |
1308500.63589429 |
1368002.12337028 |
1333319.71221544 |
1339215.73328243 |
1360832.07053321 |
1494160.54556202 |
1284411.81063492 |
1276116.769905 |
1276108.24238358 |
POS_8248 |
0.64 |
455.11533 |
[3-Hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl] (E)-2-methylbut-2-enoate |
[M+K]+ |
C22H24O8 |
QUSMURJIBTWAOP-WUXMJOGZSA-N |
COC1=C2C=COC2=C(OCC(OC(=O)C(C)=CC)C(C)(C)O)C3=C1C=CC(=O)O3 |
Phenylpropanoids and polyketides |
Coumarins and derivatives |
Furanocoumarins |
|
0.827 |
293821.303988149 |
292969.478126545 |
260282.387080144 |
277828.460253177 |
285666.974785214 |
291174.054315704 |
4197796.48180204 |
4042548.97753697 |
4336083.29988823 |
4189152.18206087 |
4069551.4411075 |
4201649.59358046 |
548131.312931769 |
545035.079222166 |
522880.628434142 |
551887.54885897 |
450272.552630224 |
570459.693939001 |
694728.115435976 |
648137.043141139 |
674690.968705588 |
696119.751685115 |
602318.684937022 |
684955.194104089 |
1786295.18526308 |
1815339.92288859 |
1813786.07650964 |
POS_8253 |
4.726 |
455.14786 |
Benzyl gentiobioside |
[M+Na]+ |
C19H28O11 |
LLEMMFPELBNINR-SKYGPZSASA-N |
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.829 |
6357.29023884809 |
7434.81508670346 |
6548.84670584035 |
6938.60108277265 |
7183.47477997349 |
6661.6330351641 |
56628.3861419963 |
56304.9709448014 |
56753.5554557561 |
55842.6140208757 |
51856.6936391811 |
55475.8189506789 |
8194.862132153 |
8019.61800256991 |
9608.31111311234 |
9959.21614429329 |
9809.55406536824 |
8760.72826199519 |
11338.7013471467 |
9485.21877467474 |
9620.24050236637 |
9157.47046523626 |
9830.00084211786 |
10335.841166686 |
28537.5236242594 |
28537.6291454875 |
28760.5771859117 |
POS_8254 |
3.921 |
455.15161 |
5閳?1閳ユ亣enzofuran閳?閳ユ伈l)閳ユ,N閳ユ亯imethyl閳?閳ユ4閳?piperazin閳?閳ユ伈l)phenyl]閳?,3閳ユ仭hiazole閳?閳ユ亪arboxamide |
[M+Na]+ |
C24H24N4O2S |
UMTLULRIWDACNW-UHFFFAOYSA-N |
CN(C)C(=O)C1=C(SC(=N1)C2=CC=C(C=C2)N3CCNCC3)C4=CC5=C(O4)C=CC=C5 |
Organoheterocyclic compounds |
Diazinanes |
Piperazines |
|
0.861 |
22144.7981767811 |
24527.0372840192 |
16270.8250835979 |
23847.2791126817 |
24060.2072906148 |
24446.2062352279 |
15162.4839144282 |
15210.7591607342 |
15965.0091891983 |
19248.5433366796 |
25023.7410724634 |
15717.7632989376 |
773613.145807745 |
747383.404997249 |
759466.901779578 |
747223.119984034 |
732815.536432284 |
738869.225059664 |
835302.597546683 |
826867.147202795 |
853161.27198839 |
855178.830807936 |
816226.787551508 |
870337.965759825 |
384970.740535421 |
375992.860964907 |
384981.906150297 |
POS_8256 |
6.552 |
455.18793 |
Amethopterin |
[M+H]+ |
C20H22N8O5 |
FBOZXECLQNJBKD-UHFFFAOYSA-N |
CN(CC1=NC2=C(N)N=C(N)N=C2N=C1)C3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O |
Organoheterocyclic compounds |
Pteridines and derivatives |
Pterins and derivatives |
C00855 |
0.745 |
2627.05537918729 |
10524.8359890123 |
13866.0736662365 |
24213.7583512204 |
31427.5464528529 |
45757.8833813177 |
3056.94816694587 |
4309.62238176148 |
14160.0724293857 |
14032.1535758696 |
16992.4837104353 |
17518.2124820829 |
9756.18371402213 |
60033.8732091514 |
66808.6370425623 |
65877.9703427113 |
63455.4966615638 |
69255.1568714215 |
1826.75430389972 |
5044.57077273089 |
13442.8383184981 |
39359.7451052874 |
66916.0274119075 |
77845.6503976088 |
304.845088339717 |
314.376361058478 |
343.269678148788 |
POS_8297 |
4.965 |
457.10947 |
7-Hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
[M+Na]+ |
C21H22O10 |
MFQIWHVVFBCURA-LKBAIHPRSA-N |
OCC1OC(OC2=CC(=CC3=C2C(=O)CC(O3)C4=CC=C(O)C=C4)O)C(O)C(O)C1O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
|
0.861 |
6601472.65697365 |
6980516.20523196 |
6768511.17601961 |
6471537.57349852 |
6837306.90824349 |
6716412.63856571 |
275069.914502904 |
267804.342389831 |
257898.468481007 |
260010.869067549 |
259084.753915269 |
258927.478039126 |
8571461.24149421 |
8767377.20702047 |
8494116.00093781 |
8529177.38443155 |
8141825.60982772 |
8203047.24705928 |
5978747.77918727 |
6221424.17966697 |
6000336.67762064 |
6073516.14631983 |
6150440.15889196 |
5738365.95216265 |
4712690.52992212 |
4616343.2082455 |
4712603.02866719 |
POS_833 |
8.46 |
161.13071 |
Trinoranastreptene |
[M+H]+ |
C12H16 |
GOAGZWVCKOCSLC-KNBWJCJHNA-N |
C1=CC23C(=CCC2C3(C)CC1)C |
|
|
|
|
0.745 |
15926.9608239355 |
16745.4453468908 |
19571.3393558875 |
18590.2222096101 |
10427.6304584671 |
17967.5279421867 |
28294.0197958653 |
29844.1958108871 |
28854.4208330295 |
31545.7996173536 |
29575.5912252984 |
26707.8981407089 |
62088.7240774231 |
76157.4183118801 |
65814.7996772172 |
64412.8512723224 |
67899.6479755231 |
68622.6297528352 |
18668.3211660545 |
18410.262216249 |
18894.7375314734 |
17718.8697067644 |
18967.5275562766 |
17536.7269475262 |
30304.5168952139 |
31523.9443322542 |
30305.045967255 |
POS_8347 |
5.657 |
459.12793 |
Phlorizin |
[M+Na]+ |
|
IOUVKUPGCMBWBT-QNDFHXLGSA-N |
OCC1OC(OC2=CC(=CC(=C2C(=O)CCC3=CC=C(O)C=C3)O)O)C(O)C(O)C1O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
C01604 |
0.908 |
226410.649836809 |
222600.565283867 |
224060.884937604 |
219861.754803167 |
268955.752463543 |
226940.344153814 |
34832.4620740491 |
29829.1377611801 |
33234.1364389416 |
34133.3471929564 |
34335.6652579941 |
33848.5103175753 |
597391.647724576 |
626174.179647145 |
3283.33857628931 |
660135.404337674 |
568711.497603176 |
584639.212847767 |
47677.3903988694 |
54687.2065954283 |
57543.4060146127 |
44123.9086392828 |
48140.2243683925 |
50347.2430753365 |
323341.102672111 |
341273.820654327 |
341288.165664777 |
POS_8352 |
10.513 |
459.17673 |
5-Hydroxy-7-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one |
[M+Na]+ |
C26H28O6 |
QJFJALJGKXGWFO-UHFFFAOYSA-N |
COC1=C(C=CC(=C1CC=C(C)C)O)C2COC3=CC4=C(C=CC(C)(C)O4)C(=C3C2=O)O |
Phenylpropanoids and polyketides |
Isoflavonoids |
Isoflavans |
|
0.756 |
9574.27133494917 |
9155.57900657596 |
9371.90280290734 |
9661.88366679931 |
9188.34195897879 |
11143.211887556 |
2607.34238649457 |
2728.90818806134 |
2840.12531687176 |
2502.52914608906 |
2861.23898114571 |
2734.57685141093 |
3649.21670645844 |
4644.32722127709 |
3511.88954162392 |
9856.73674787145 |
3708.57611904737 |
3570.39208076267 |
4815.07425155144 |
5738.87644566105 |
6019.75540941898 |
5232.45019991122 |
5498.65253496725 |
5913.82135666928 |
5252.22759841463 |
4846.01450972573 |
5089.99999486233 |
POS_8372 |
12.653 |
459.36108 |
3,5,5-trimethyl-4-(3,7,12,16,18-pentamethylnonadeca-1,3,5,7,9,11,13,15-octaen-1-yl)cyclohex-2-en-1-one |
[M+H]+ |
C33H46O |
OLOIPLDBLGXQBC-WPRSTXHRNA-N |
O=C1C=C(C)C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)CC(C)C)C)C)C)C(C)(C)C1 |
|
|
|
|
0.887 |
11396.0309049999 |
12293.6362245783 |
11885.1448439787 |
10810.8118379692 |
11448.1344575444 |
11023.8579316232 |
1799399.47112169 |
1931991.33552973 |
1920265.5062599 |
1824449.59398376 |
1819678.32548638 |
1947802.25706124 |
802706.332425083 |
779533.711202445 |
778507.112288236 |
753925.38626734 |
755359.970056226 |
760695.980200571 |
333974.248032385 |
351164.545081979 |
351232.806848783 |
353061.431144482 |
344384.088378785 |
360030.03692658 |
1298532.37769722 |
1282739.94892468 |
1297232.92990169 |
POS_8413 |
5.595 |
461.15463 |
Oxytetracycline |
[M+H]+ |
C22H24N2O9 |
FYDOORKXBWEKQM-GUQPPTOYSA-N |
CN(C)C1C2C(O)C3C(=C(O)C4=C(C=CC=C4O)C3(C)O)C(=O)C2(O)C(=O)C(=C(N)O)C1=O |
Phenylpropanoids and polyketides |
Tetracyclines |
|
|
0.723 |
12632.7652030301 |
12994.6139162701 |
12778.4082358395 |
13594.2376290992 |
13971.5462261609 |
14631.9878981537 |
2720.24562938103 |
2185.9370012424 |
2198.2143405942 |
2917.75165551182 |
2854.62327660936 |
3019.28673593554 |
2227.22529468358 |
2096.11609546355 |
1941.00775500787 |
2026.74439167729 |
1984.27022011249 |
2031.99713246157 |
8891.70808486125 |
9948.5462135545 |
7467.24694130558 |
8460.49867883329 |
8882.15644417029 |
10496.6421622864 |
2188.45098253523 |
1925.46353783241 |
2189.63020977413 |
POS_8456 |
5.278 |
463.11856 |
Isoscoparin |
[M+H]+ |
C22H22O11 |
KOMUHHCFAXYRPO-DGHBBABESA-N |
COC1=C(O)C=CC(=C1)C2=CC(=O)C3=C(O)C(=C(O)C=C3O2)C4OC(CO)C(O)C(O)C4O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
|
0.802 |
593.347713040474 |
547.25984202573 |
558.59880557292 |
932.461838471155 |
1217.67287017746 |
553.184322553718 |
31560.4776285134 |
31168.9481300571 |
36030.7369259872 |
36366.53005884 |
37287.7017848076 |
37499.2229836114 |
4686.55985512978 |
5174.62775770412 |
5407.57277212331 |
5032.09890891306 |
4741.50951667205 |
5176.98702446058 |
2292.64884546528 |
2663.98419304597 |
3309.06724408031 |
2372.3935649894 |
2771.29255268555 |
2523.10385442409 |
10467.2261220705 |
10127.936439658 |
10466.3807227689 |
POS_8470 |
5.459 |
463.21396 |
3-Ethyl-4-hydroxy-4-methylpentyl 6-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-beta-D-glucopyranoside |
[M+Na]+ |
C19H36O11 |
ZHOUHFMRWBOCFO-RPIGWSNLSA-N |
CCC(CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty acyl glycosides |
|
0.721 |
5329.95669290755 |
6089.46377031184 |
4930.48341415976 |
6370.60748958545 |
6254.7415817406 |
5359.43390297989 |
67106.9723887852 |
63892.1421442891 |
63835.153872413 |
62272.3803888563 |
63273.8416278981 |
63968.4724458242 |
8117.66692293708 |
9880.14361131625 |
11229.5381027564 |
10265.7503547978 |
12672.8369535978 |
8629.07609662984 |
7486.18336158386 |
5597.32409285792 |
5994.57388077736 |
5297.87727892934 |
6703.10084893038 |
5516.94348543752 |
33586.2616895591 |
32983.1469032821 |
33587.0780538949 |
POS_8506 |
4.049 |
465.09995 |
Delphinidin-3-O-glucoside chloride |
[M]+ |
C21H21O12 |
XENHPQQLDPAYIJ-UHFFFAOYNA-O |
OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C4=CC(=C(O)C(=C4)O)O)C(O)C(O)C1O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
C12138 |
0.708 |
2370.11483200334 |
2745.38472733551 |
2150.60130095 |
1259.72416418748 |
1452.70211806956 |
2098.47279993793 |
42826.6801082599 |
38154.6144863999 |
39465.6918374455 |
38743.0860544499 |
37692.591796551 |
38692.5321457662 |
17109.903915648 |
17365.9909849228 |
18212.248584177 |
16189.8930628093 |
16602.7349968068 |
16458.8139925814 |
96727.9683454014 |
108791.139134863 |
107189.20700541 |
104378.869806727 |
95107.3867282926 |
94570.325910366 |
39563.2892212336 |
37907.8654997038 |
39568.865703655 |
POS_8508 |
3.014 |
465.10184 |
Delphinidin 3-glucoside |
[M]+ |
[C21H21O12]+ |
XENHPQQLDPAYIJ-PEVLUNPASA-O |
OCC1OC(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C4=CC(=C(O)C(=C4)O)O)C(O)C(O)C1O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
|
0.872 |
872.171453567184 |
466.076333895539 |
2883.35442085455 |
253.093867759746 |
465.958311269694 |
762.429040887295 |
61798.0606003299 |
48442.3721300029 |
45700.3060631329 |
47107.7863251502 |
48875.5602224355 |
45428.1504896322 |
540.391451217718 |
819.460910645563 |
3210.11515506044 |
743.255484185359 |
811.243508595195 |
1168.05368882521 |
420498.244123082 |
1091974.48865889 |
622795.759950825 |
1385938.04869251 |
1386645.08100227 |
557055.04963895 |
110545.689117372 |
110551.539818179 |
124448.964522609 |
POS_8526 |
11.31 |
465.28119 |
4-[3-Methyl-5-(5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)pentoxy]-4-oxobutanoic acid |
[M+Na]+ |
C24H42O7 |
DQOOFQPFNNGTHL-UHFFFAOYSA-N |
CC(CCOC(=O)CCC(O)=O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O |
Lipids and lipid-like molecules |
Prenol lipids |
Diterpenoids |
|
0.808 |
11288.5883559078 |
12276.608782538 |
13551.1960009357 |
12915.2007667038 |
14291.9454126952 |
12776.5961966514 |
270155.629471587 |
269066.270867126 |
272688.024167433 |
281362.075127773 |
277949.61980431 |
281512.229211359 |
101103.098570329 |
97396.4593586621 |
109991.968552222 |
106415.546993716 |
107085.038327441 |
103563.27375724 |
208011.618560285 |
216647.952017575 |
230569.69459687 |
218564.234594515 |
230889.380065616 |
216412.414585921 |
173404.057680114 |
173403.200190067 |
175967.589001184 |
POS_8564 |
3.581 |
467.18451 |
5-[(1R,3S,5R,8S)-3-(beta-D-glucopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methyl-, (2Z,4E)-2,4-pentadienoic acid |
[M+Na]+ |
C21H32O10 |
UHHVHDDICOEBTQ-QCJIOVKVSA-N |
CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](C2)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C\\C(O)=O |
Lipids and lipid-like molecules |
Prenol lipids |
Sesquiterpenoids |
|
0.718 |
29916.2788908129 |
34627.7912600998 |
30026.4789739186 |
31512.0100810212 |
33529.9657710044 |
50745.0911625677 |
23012.064586465 |
20194.5153983216 |
22535.6582578486 |
21909.7256657029 |
23047.1752294028 |
22612.4373209919 |
11449.8140372263 |
10621.927680175 |
25012.6333862026 |
8395.22743835103 |
8675.36126955841 |
11765.6116751491 |
6529.53490682983 |
7204.75764813994 |
7687.72231021386 |
6997.20822238214 |
7363.22712291643 |
8048.1714742591 |
19723.1734187175 |
18226.8504721447 |
19709.3315132658 |
POS_8572 |
11.794 |
467.29443 |
Cephaeline |
[M+H]+ |
C28H38N2O4 |
DTGZHCFJNDAHEN-OZEXIGSWSA-N |
CC[C@H]1CN2CCC3=CC(=C(OC)C=C3[C@@H]2C[C@@H]1C[C@H]4NCCC5=CC(=C(OC)C=C45)O)OC |
Alkaloids and derivatives |
Emetine alkaloids |
|
|
0.82 |
2588.0273380724 |
1824.41349399051 |
1207.30163949547 |
3255.70603068197 |
1489.97543418834 |
1358.21145219914 |
77441.5858384033 |
75368.5608286301 |
95206.4585306086 |
92997.0117634383 |
94859.2620215103 |
73794.5302625708 |
7588.32891667244 |
8467.98990497076 |
7757.98304425138 |
8134.69579557985 |
6024.36993792032 |
7641.06175589162 |
9155.67790920178 |
6379.13451148255 |
7761.7129459646 |
7953.07399619088 |
8344.8455968464 |
7804.02088995307 |
50130.0388056334 |
51514.5775120351 |
50126.4541576322 |
POS_858 |
6.073 |
163.03773 |
cis-Caffeic acid |
[M-H2O+H]+ |
C9H8O4 |
QAIPRVGONGVQAS-RQOWECAXSA-N |
OC(=O)\\C=C/C1=CC=C(O)C(=C1)O |
Phenylpropanoids and polyketides |
Cinnamic acids and derivatives |
Hydroxycinnamic acids and derivatives |
|
0.714 |
256623.437354295 |
287364.57412895 |
351460.910199049 |
279184.327435001 |
330680.517002215 |
313564.948515988 |
186494.813709053 |
199390.991538594 |
188852.807380833 |
188632.449377398 |
193553.436961617 |
187768.882960562 |
213136.257416187 |
215099.735695428 |
215229.427263601 |
223034.027055326 |
293977.968975602 |
231408.410931342 |
250329.880469386 |
238601.038205435 |
258559.706418271 |
250759.607278113 |
335087.985652123 |
223507.626426467 |
235993.917367298 |
233302.704144098 |
247923.033085893 |
POS_859 |
3.546 |
163.03775 |
Rosmarinic acid |
[M+H-C9H10O5]+ |
C18H16O8 |
DOUMFZQKYFQNTF-UHFFFAOYSA-N |
OC(=O)C(CC1=CC(=C(O)C=C1)O)OC(=O)C=CC2=CC(=C(O)C=C2)O |
Phenylpropanoids and polyketides |
Cinnamic acids and derivatives |
Hydroxycinnamic acids and derivatives |
|
0.74 |
10495.0415824945 |
22953.6049876585 |
13396.5434386965 |
18475.6821839779 |
11131.3239794998 |
21118.3674465026 |
167964.279654908 |
162772.119248167 |
172111.579609956 |
187894.814044574 |
186117.018951055 |
191269.608080644 |
7718.97735484422 |
20575.2750477093 |
37608.5056375615 |
12514.6092420153 |
32153.9741930015 |
9158.957784932 |
28158.564728423 |
7755.7503938527 |
9218.18538221533 |
15248.5280810469 |
17242.2189498956 |
16842.0122530458 |
79270.848900429 |
79328.5507485322 |
79509.913959105 |
POS_8613 |
5.537 |
469.10886 |
Trifolirhizin |
[M+Na]+ |
|
VGSYCWGXBYZLLE-QEEQPWONSA-N |
OCC1OC(OC2=CC=C3C4OC5=CC6=C(OCO6)C=C5C4COC3=C2)C(O)C(O)C1O |
Phenylpropanoids and polyketides |
Isoflavonoids |
Furanoisoflavonoids |
|
0.782 |
1498.26727616145 |
1687.76632271566 |
1444.61969953634 |
1443.74859777524 |
1986.35402368635 |
1357.59026303827 |
7778.2506069966 |
5980.92211060453 |
7440.18381025438 |
7042.9680063169 |
7765.17800311287 |
7250.19113013235 |
6323.46834980683 |
6406.91237069603 |
6142.0978668614 |
6098.00960335919 |
5636.61816099599 |
5693.82450664202 |
32838.6149385631 |
35313.5359293369 |
36320.5711564752 |
33940.5205361299 |
34559.0036398362 |
34175.7347572869 |
9144.99999566307 |
8997.71837223683 |
9330.24097913187 |
POS_8618 |
4.386 |
469.16406 |
Phenethyl sophoroside |
[M+Na]+ |
C20H30O11 |
BSSIFJHEGYUPRJ-HNCKFYPBSA-N |
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OCCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]1O |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.793 |
39068.8565636839 |
37279.034898718 |
38812.046409152 |
41391.0853289023 |
41332.8594732906 |
42121.5905559348 |
63462.9527900945 |
67504.3043535267 |
61903.0468045908 |
61729.5360107132 |
64199.713773057 |
63909.2771871121 |
22400.1932398873 |
20906.6264111383 |
18073.4669240741 |
16090.9786559429 |
16424.708136627 |
17692.6164198476 |
39847.6612112895 |
43965.5460419789 |
43208.063014892 |
44508.5970033663 |
42888.4819989525 |
44000.9293172265 |
39771.0046078198 |
39773.9340093816 |
40140.0824688784 |
POS_8622 |
6.774 |
469.20163 |
(Z)-2,6-Dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid |
[M+Na]+ |
C21H34O10 |
QOIHIEPXTNMSSM-WMZJFQQLSA-N |
CC1CC(CC(C)=CCC(COC2OC(CO)C(O)C(O)C2O)C(C)C(O)=O)OC1=O |
Lipids and lipid-like molecules |
Saccharolipids |
|
|
0.758 |
4531.90855576706 |
5346.63529914332 |
4880.0264729051 |
6135.41149383298 |
6503.96908034377 |
6426.4572071102 |
5855.33149528943 |
3963.28583871276 |
4958.16590598814 |
4247.38426193115 |
9445.68769738683 |
5067.93492504621 |
613.96700500477 |
787.622233006622 |
1425.83197379414 |
2291.01685114497 |
2245.14129527264 |
1234.53897786891 |
2071.24482123456 |
2230.42150804224 |
2214.45243465892 |
3998.66950898423 |
2686.77699871336 |
1487.64205104389 |
3686.81007735255 |
2711.7872136833 |
2780.4358281191 |
POS_866 |
11.649 |
163.07359 |
5-Hydroxy-1-tetralone |
[M+H]+ |
C10H10O2 |
YPPZCRZRQHFRBH-UHFFFAOYSA-N |
C1CC2=C(C=CC=C2O)C(=O)C1 |
|
|
|
|
0.724 |
16423.4495407721 |
19446.2998472961 |
18092.2240139609 |
20246.5397664931 |
16842.0471622742 |
25137.7551977643 |
131808.172888961 |
134254.362740198 |
144994.304079972 |
139901.843738871 |
143473.312517938 |
148805.444715381 |
76126.992943541 |
83078.784048961 |
81533.995710424 |
84311.7861998471 |
80572.6525698749 |
85590.8809916312 |
74703.1143162938 |
70947.8636595575 |
73954.9969196705 |
70777.1515396909 |
73501.4181676625 |
70427.4766455201 |
75507.7748244461 |
75509.6308553585 |
76958.5837293371 |
POS_8662 |
5.043 |
471.08871 |
Astragalin |
[M+Na]+ |
|
JPUKWEQWGBDDQB-QSOFNFLRSA-N |
OC[C@H]1O[C@@H](OC2=C(OC3=C(C(=CC(=C3)O)O)C2=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]1O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
C12249 |
0.839 |
12688.3458871793 |
11753.5147995679 |
12644.7179704371 |
13082.6495759174 |
13285.8728002379 |
12536.8828354643 |
9643.62984505731 |
10290.6090303132 |
10224.18482853 |
23556.4554807696 |
20351.6885794902 |
7826.27233337082 |
17594.1831141299 |
17980.9934245782 |
17528.5302959475 |
19180.7567034995 |
19046.9212710898 |
19371.137675131 |
10189.7174981766 |
9458.53319516379 |
8749.384038036 |
9789.55099617215 |
9705.6120347495 |
8864.25791330816 |
24920.3755217213 |
20343.4827106526 |
24964.9271646716 |
POS_8671 |
7.114 |
471.21786 |
Geranyl 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranoside |
[M+Na]+ |
C21H36O10 |
AWDKYYYAAQQLEF-XRSPUIAPSA-N |
CC(C)=CCCC(C)=CCOC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.891 |
18843.3215342679 |
20431.0701560426 |
20029.1654141445 |
22002.8949485198 |
21145.050214988 |
21941.1400389812 |
163491.879514083 |
164057.269854352 |
159556.495591768 |
158331.325531688 |
162757.318040452 |
165605.839854519 |
8572.83523004452 |
8107.48132796849 |
7885.25341998006 |
7055.26753564939 |
6569.86374261266 |
7191.25411001967 |
5812.19133131941 |
9463.53614547669 |
8377.2074394616 |
10641.6037331823 |
8160.85117444155 |
7817.30293730042 |
63524.2643588163 |
61387.414849461 |
63521.4290938894 |
POS_8680 |
12.48 |
471.34351 |
Enoxolone |
[M+H]+ |
C30H46O4 |
MPDGHEJMBKOTSU-YKLVYJNSSA-N |
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O |
Lipids and lipid-like molecules |
Prenol lipids |
Triterpenoids |
|
0.844 |
240.304504622346 |
324.487904166525 |
348.448117094543 |
981.312716225348 |
1009.12296663481 |
1552.61425197933 |
16749.839885774 |
20536.8776938262 |
15973.8785637079 |
15335.3421891489 |
11697.0034904678 |
8470.50155959733 |
9994.8638611614 |
10643.6903517581 |
10556.576955623 |
13591.3154593231 |
17020.1804629998 |
14091.1326937639 |
59970.8738198598 |
77883.1860662642 |
68432.4263775241 |
69977.9822231837 |
69680.8950451794 |
79290.1000966992 |
23594.5056530001 |
22460.6627161049 |
22459.9436356017 |
POS_869 |
4.604 |
163.07391 |
4-Methylcinnamic acid |
[M+H]+ |
C10H10O2 |
RURHILYUWQEGOS-VOTSOKGWSA-N |
CC1=CC=C(C=C1)\\C=C\\C(O)=O |
Phenylpropanoids and polyketides |
Cinnamic acids and derivatives |
Cinnamic acids |
|
0.709 |
101751.168106121 |
102828.741763852 |
97237.2945271339 |
108735.132106899 |
105147.763300473 |
114250.086797265 |
34055.2756311699 |
32035.6832988806 |
34033.7803760441 |
30738.2593662083 |
28554.2403308552 |
32580.4914991067 |
17499.5845077809 |
29484.0490526062 |
25536.4008947824 |
19764.2253422795 |
26147.5894645904 |
23211.5964173039 |
18208.6114810246 |
28983.5612651081 |
24455.4587221426 |
22387.0687386594 |
18114.8792117855 |
20263.710683367 |
47842.3353751826 |
46139.8094413231 |
47836.6271792052 |
POS_8733 |
1.275 |
474.16898 |
Leucovorin |
[M+H]+ |
C20H23N7O7 |
VVIAGPKUTFNRDU-ABLWVSNPSA-N |
OC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2C=O)C(=NC(=N)N3)O)C=C1)C(O)=O |
Organoheterocyclic compounds |
Pteridines and derivatives |
Pterins and derivatives |
|
0.774 |
96782.0526074018 |
97837.3913840485 |
13.8203259496732 |
98763.7791589711 |
104570.127088626 |
90806.0212001309 |
38687.2205975525 |
32303.5309803742 |
36964.9840103438 |
36855.2136999016 |
38176.6294790527 |
40095.3239062442 |
184201.826328842 |
97326.2062919497 |
4637.08412390043 |
162115.119084979 |
832.21239962047 |
171546.531961146 |
115461.563894573 |
111703.045930525 |
114951.835921859 |
116459.365451303 |
59.3977171821252 |
119544.492044964 |
101424.317136958 |
100121.349359975 |
101112.661002186 |
POS_8751 |
4.37 |
475.11694 |
5-Methoxy-4'-(beta-D-glucopyranosyloxy)-6,7-(methylenedioxy)isoflavone |
[M+H]+ |
C23H22O11 |
MLRDPISQDDYRHC-BSTKLLGTSA-N |
COC1=C2OCOC2=CC3=C1C(=O)C(=CO3)C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4 |
Phenylpropanoids and polyketides |
Isoflavonoids |
Isoflavonoid O-glycosides |
|
0.825 |
64036.6107766771 |
62706.16257615 |
59458.6666347913 |
89376.5694616441 |
94415.4482331339 |
89512.3230002013 |
6593.53971946037 |
1145.0646675917 |
7757.6913734771 |
4907.95096209911 |
8842.20215619469 |
10293.3799271541 |
11935.0098969687 |
12384.5295306112 |
5781.63652159695 |
11772.7183666035 |
5783.45050645026 |
11862.9005328197 |
11670.4862154318 |
11431.1934290302 |
11569.9200215096 |
12150.1421292317 |
11797.8092767288 |
747.157353443954 |
10932.0682307013 |
10306.9905467206 |
10934.6836766015 |
POS_8768 |
13.81 |
475.33841 |
(3R,5R,7R,8S,9S,10S,12S,13R,14S,17R)-17-((R)-7-Hydroxy-6-(hydroxymethyl)heptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol |
[M+Na]+ |
C27H48O5 |
JNMALBXXJSWZQY-JOICSPLZSA-N |
C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Bile acids, alcohols and derivatives |
|
0.702 |
21244.1106171629 |
13168.7246717049 |
18447.5954118425 |
14889.9625414351 |
20232.6760708463 |
22057.5933223834 |
148515.851043186 |
131697.160443316 |
145169.329509045 |
159974.356502015 |
144367.418735401 |
144934.463077001 |
64707.3420318298 |
79698.7547951566 |
85660.7144198139 |
86507.0076120536 |
91712.3764425173 |
74870.2073423382 |
26897.9454775674 |
33295.9521946702 |
30293.724690119 |
35169.6675026898 |
30180.7467777132 |
30688.4206106496 |
87915.9200193656 |
87923.4383835578 |
88403.56104916 |
POS_877 |
5.017 |
163.10938 |
Valerophenone |
[M+H]+ |
C11H14O |
XKGLSKVNOSHTAD-UHFFFAOYSA-N |
CCCCC(=O)C1=CC=CC=C1 |
Organic oxygen compounds |
Organooxygen compounds |
Carbonyl compounds |
|
0.765 |
2440.36219864791 |
1559.64576967591 |
2856.64115260383 |
2180.90992196397 |
3551.16333985348 |
5001.92188943049 |
186101.411667478 |
191887.041997902 |
190538.29580532 |
183814.684474773 |
190954.464620398 |
187923.497516958 |
15892.1611033086 |
19645.5445980553 |
18000.8681172642 |
19215.6014238561 |
18477.7934390844 |
18182.8029136216 |
13547.0080302971 |
13035.509887369 |
13685.4963332318 |
14418.3404730589 |
13655.2633371747 |
12604.759041265 |
61766.4811644062 |
60729.3138214955 |
61767.7666981547 |
POS_8797 |
14.037 |
476.27444 |
[1-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] octadeca-6,9,12-trienoate |
[M+H]+ |
C23H42NO7P |
QYXNIRQICOBIAE-UHFFFAOYSA-N |
CCCCCC=CCC=CCC=CCCCCC(=O)OC(CO)CO[P](O)(=O)OCCN |
Lipids and lipid-like molecules |
Glycerophospholipids |
Glycerophosphoethanolamines |
|
0.714 |
51419.0066893382 |
52414.7023636659 |
42012.5474411102 |
38449.9350506917 |
49060.7716429621 |
55420.3312457682 |
9179.90054285922 |
12380.9137595904 |
8086.07803316133 |
1874.97173962401 |
8974.4413392953 |
9369.3095246118 |
23313.4031355329 |
18757.3467337901 |
22452.8238977797 |
24142.1345335863 |
23560.1110258958 |
18057.8383327131 |
16815.9745963404 |
16475.2651797081 |
16840.6088960929 |
15636.4571966735 |
18198.2881016904 |
18315.4921415899 |
27036.7553816524 |
27040.4761867442 |
29078.2333530075 |
POS_8810 |
4.776 |
477.19266 |
Mundulone acetate |
[M+H]+ |
C28H28O7 |
QUQMZWZRFQKNFP-UHFFFAOYSA-N |
COC1=C(C=CC2=C1C=CC(C)(C)O2)C3=COC4=C(C=C5CC(OC(C)=O)C(C)(C)OC5=C4)C3=O |
Phenylpropanoids and polyketides |
Isoflavonoids |
Isoflavans |
|
0.748 |
1160.22350786544 |
707.207471169711 |
471.737458100274 |
710.581022439206 |
693.991671323209 |
912.484969092115 |
9068.41844106915 |
4471.5190877109 |
3278.36041285012 |
9852.79744817243 |
8406.21752201511 |
8426.44301448265 |
54228.0618772875 |
55825.8044435156 |
53459.8415301668 |
55596.0908446593 |
55556.6840846319 |
54875.8188423675 |
9011.13478066734 |
10016.7114283646 |
10206.3363542794 |
11380.1480770643 |
10468.0426868131 |
10836.5818544864 |
22508.0773780167 |
21733.9717571346 |
21726.3538346663 |
POS_8841 |
11.046 |
478.29199 |
4-[5-[[4-[5-[Acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid |
[M+NH4]+ |
C20H36N4O8 |
VJQANBSDAGCDJE-UHFFFAOYSA-N |
CC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(O)=O |
Lipids and lipid-like molecules |
Fatty Acyls |
Fatty amides |
|
0.892 |
340180.110455421 |
352350.30269202 |
346016.637068634 |
367350.97350922 |
363555.770342882 |
369712.864174546 |
57570.999385298 |
49885.6361425818 |
52714.2132311021 |
53224.6222750125 |
52901.1266611227 |
55753.7657151588 |
348597.054313151 |
342449.315219467 |
345616.721201537 |
377696.14309672 |
388596.97986783 |
369234.425647579 |
672701.571647001 |
638748.045886032 |
736478.187336079 |
675965.64259151 |
670994.041233685 |
692144.006172526 |
297717.801922879 |
285808.238959427 |
297663.238315217 |
POS_8853 |
5.812 |
479.11502 |
Petunidin 3-galactoside |
[M]+ |
C22H23O12 |
CCQDWIRWKWIUKK-UHFFFAOYNA-O |
COC1=CC(=CC(=C1O)O)C2=C(OC3OC(CO)C(O)C(O)C3O)C=C4C(=CC(=CC4=[O+]2)O)O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
|
0.791 |
6101.04452869107 |
6594.23036109841 |
5941.55229088995 |
6290.49962931625 |
6021.14266745442 |
6246.99764317151 |
7436.30668973453 |
7163.83644762325 |
6770.11160836173 |
5187.68150263435 |
7343.02046384729 |
9168.17138168106 |
41367.2879031223 |
44986.2268624345 |
41934.2032527474 |
40985.450609744 |
43563.1345050803 |
43808.7885361154 |
4293.8829983234 |
6028.17387567936 |
4975.25773826813 |
5356.30963648107 |
5114.13514430556 |
5267.84582945414 |
11811.5136845458 |
11811.6600692741 |
12314.1785380421 |
POS_8922 |
4.945 |
481.26086 |
Decaethylene glycol |
[M+Na]+ |
C20H42O11 |
DTPCFIHYWYONMD-UHFFFAOYSA-N |
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO |
Organic oxygen compounds |
Organooxygen compounds |
Ethers |
|
0.774 |
10987.2661517481 |
11338.1346451647 |
13416.6633103192 |
11104.3738272317 |
12096.6825102975 |
11706.9934494614 |
8157.55775566796 |
6848.84250565086 |
6662.82671914552 |
8367.37053371384 |
8002.54603282531 |
6970.52249332141 |
60136.8964379676 |
65945.9449325727 |
64939.2291628723 |
61130.015586836 |
60476.7080679795 |
64043.3682734379 |
14459.6601589712 |
12911.9931460095 |
14928.8214405974 |
14495.4966202554 |
16808.3458844208 |
13614.6052486613 |
21689.4625765163 |
20340.6483692375 |
21689.9208093808 |
POS_8953 |
11.135 |
482.32394 |
1-Pentadecanoyl-sn-glycero-3-phosphocholine |
[M+H]+ |
C23H48NO7P |
RJZVWDTYEWCUAR-JOCHJYFZSA-N |
CCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P]([O-])(=O)OCC[N+](C)(C)C |
Lipids and lipid-like molecules |
Glycerophospholipids |
Glycerophosphocholines |
C04230 |
0.791 |
17268.8244199583 |
17287.6472626589 |
16793.2621393977 |
17290.422343641 |
18488.8046956012 |
18921.836666155 |
4317.13959203207 |
3905.95400965163 |
4642.649917417 |
4292.58632323386 |
4714.97980266318 |
5215.07689276686 |
18201.954461244 |
20428.8602405288 |
19310.179235707 |
19259.5824874166 |
19089.2002430919 |
17917.2473063007 |
17588.1285656166 |
17341.3840735015 |
15696.8893060939 |
16052.3742331511 |
18016.6960668757 |
17158.4115855557 |
13734.3102367166 |
14200.1480464265 |
13734.7572160927 |
POS_8961 |
4.106 |
483.1442 |
Paeonolide |
[M+H]+ |
C20H28O12 |
IDZZECHGWAZTIB-SBJDUPFUSA-N |
CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO[C@H]3[C@H]([C@H]([C@H](CO3)O)O)O)O)O)O |
|
|
|
|
0.786 |
27603.4094196919 |
27290.0149034784 |
26714.029975821 |
27952.7213693958 |
27104.8773474665 |
24853.3625424123 |
31145.5090753239 |
30060.6074771906 |
28646.8519432872 |
25638.7582527519 |
29865.3925350494 |
30478.0280772729 |
16224.9199277195 |
12122.2909501054 |
16512.0402427592 |
16916.1370084183 |
14955.8323295856 |
17038.5144745875 |
72160.3398246959 |
74066.6747347251 |
75127.3719976325 |
76273.6652880738 |
72923.8625463316 |
74205.8651849385 |
36018.0068362406 |
37916.8804153454 |
36031.7749111888 |
POS_904 |
9.167 |
165.05286 |
2-Hydroxycinnamic acid |
[M+H]+ |
C9H8O3 |
PMOWTIHVNWZYFI-AATRIKPKSA-N |
OC(=O)C=CC1=C(O)C=CC=C1 |
Phenylpropanoids and polyketides |
Cinnamic acids and derivatives |
Hydroxycinnamic acids and derivatives |
C01772 |
0.778 |
34242.998475512 |
26415.5772322532 |
35311.5716748398 |
29943.3996189516 |
30721.0430494049 |
31907.660267128 |
19593.0142339209 |
26536.8981116709 |
20214.7141832633 |
21727.8288059424 |
20646.7338354849 |
19544.3978341207 |
29533.3956079298 |
27603.510560331 |
27155.5192506397 |
24127.8588519279 |
35794.6739461958 |
25312.7682243269 |
32603.0788583346 |
30846.2118211528 |
30877.2370784832 |
32217.6057399081 |
38219.4151108074 |
27048.286095522 |
25799.9513524809 |
23268.2720818789 |
25782.871627015 |
POS_9082 |
5.164 |
489.13507 |
Agnuside |
[M+Na]+ |
C22H26O11 |
GLACGTLACKLUJX-QNAXTHAFSA-N |
OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.765 |
4990.53672086499 |
6468.61857325235 |
4906.45364065958 |
5321.88220993321 |
7329.42875803273 |
8593.6704613629 |
22299.7330937003 |
17221.847426081 |
19472.0035131887 |
19520.2435347507 |
28046.7530347648 |
21506.6514074846 |
27586.2488360846 |
28781.7605550786 |
28053.3394367947 |
27141.9754064162 |
25735.3603841035 |
28207.5086539022 |
47574.2837711369 |
48462.4609384491 |
47226.8739329872 |
44509.1369441496 |
45224.2146141911 |
44761.9462003546 |
23360.9999574921 |
22054.6118459682 |
25067.2499563807 |
POS_9085 |
4.057 |
489.14752 |
Curculigoside |
[M+H]+ |
C22H26O11 |
SJJRKHVKAXVFJQ-QKYBYQKWSA-N |
COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
|
|
|
|
0.775 |
5850.12688203732 |
5838.13576781502 |
5684.86956826073 |
6358.82088864631 |
6017.57050310984 |
6348.65205571992 |
30724.2251986367 |
28230.5048183636 |
29349.8241220909 |
28512.7135027477 |
29447.1703147244 |
29301.1378261124 |
6805.48138589909 |
6759.23657212302 |
6907.28697561904 |
7120.00711637662 |
6634.77342785523 |
7339.30502052995 |
100461.245375581 |
100403.157394057 |
104115.632649117 |
104788.858875805 |
101147.285158363 |
108539.067369672 |
20072.2189755271 |
19844.6026326435 |
19842.193677733 |
POS_9087 |
6.415 |
489.22467 |
Cytidine 5'-diphosphocholine |
[M+H]+ |
C14H26N4O11P2 |
RZZPDXZPRHQOCG-OJAKKHQRSA-N |
C[N+](C)(C)CCO[P]([O-])(=O)O[P](O)(=O)OCC1OC(C(O)C1O)N2C=CC(=NC2=O)N |
Nucleosides, nucleotides, and analogues |
Pyrimidine nucleotides |
Pyrimidine ribonucleotides |
|
0.795 |
5677.58757876114 |
2575.45366313865 |
5732.72720267224 |
6090.7991084789 |
5186.46509685035 |
6688.83790307579 |
40576.6589205886 |
37753.3971150329 |
39273.1436463668 |
39404.4595768541 |
38627.166083586 |
37389.6156714305 |
384.685664486867 |
634.594716739879 |
523.431307285562 |
791.277001261424 |
533.484111320266 |
375.483274555286 |
2009.61284929317 |
2346.75424625585 |
2412.347359833 |
2021.35050853265 |
1901.55994586447 |
2900.47485146828 |
23639.4530852376 |
19692.3522735793 |
23561.7160041303 |
POS_912 |
6.589 |
165.08817 |
Phenethyl acetate |
[M+H]+ |
C10H12O2 |
MDHYEMXUFSJLGV-UHFFFAOYSA-N |
CC(=O)OCCC1=CC=CC=C1 |
Benzenoids |
Benzene and substituted derivatives |
|
C12303 |
0.759 |
26543.3583260966 |
11638.8329998671 |
20564.4411400512 |
13546.8995473819 |
23922.0791799943 |
7277.09160076843 |
74046.9641511525 |
73859.565618545 |
77627.1229640232 |
73349.7001000282 |
70205.1299394559 |
67456.2287028719 |
20761.6833239763 |
41656.6106994056 |
25293.9716947697 |
10582.3601670348 |
29576.8779263836 |
17168.7202386928 |
17969.2032187882 |
30098.345159263 |
14868.9241673877 |
23693.5367804121 |
18336.6608351716 |
23095.5637683332 |
48672.6651016633 |
51592.7161288856 |
48665.5497821904 |
POS_9176 |
10.926 |
493.25357 |
3beta-HYDROXYDEOXODIHYDRODEOXYGEDUNIN |
[M+Na]+ |
C28H38O6 |
FJIIOEQLAAKWEL-VISHRWGOSA-N |
CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C3CCC4(C)C(OC(=O)C=C4C13C)C5=COC=C5 |
Organoheterocyclic compounds |
Naphthopyrans |
|
|
0.762 |
7925.53869342982 |
8011.66426709192 |
8752.62776330163 |
8731.16508612774 |
8307.43827080211 |
9031.52066316392 |
544.877023730667 |
1414.91320642463 |
857.046003793747 |
1465.78848214182 |
955.610736270679 |
1072.71943687032 |
887.950689120594 |
1217.70563020784 |
2205.26918088808 |
2410.75230932615 |
2220.00592165531 |
1712.59411116531 |
7224.06429670783 |
3575.93191982584 |
7487.47426681507 |
4304.37290949006 |
5118.2165399682 |
8707.07329720249 |
4089.94239847989 |
3810.38213992531 |
4091.43624641803 |
POS_9208 |
5.612 |
495.11041 |
Flavonol base + 4O, O-Hex, 1MeO |
[M+H]+ |
C22H22O13 |
AFCDXKGLUDDXCK-UHFFFAOYSA-N |
COC1=C(O)C2=C(OC(=C(O)C2=O)C3=CC=C(O)C(=C3)O)C=C1OC4OC(CO)C(O)C(O)C4O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
|
0.737 |
414.119696844727 |
376.575788947191 |
136.775605614515 |
288.049308252574 |
490.147498938429 |
84.8188235152927 |
58365.0526175218 |
56245.8772436359 |
57421.3834171228 |
56450.3289042265 |
57415.7702262849 |
60359.4928654974 |
1511.06211818884 |
414.698206548123 |
1049.27245351899 |
332.888677484259 |
368.140614832211 |
418.337680406051 |
727.282029423009 |
486.467365653649 |
326.820743432034 |
6323.74305640817 |
1422.08558227335 |
731.103327276666 |
16847.3719267804 |
16555.6221702438 |
16895.3972463308 |
POS_9220 |
10.363 |
495.33987 |
Echinocystic acid |
[M+Na]+ |
|
YKOPWPOFWMYZJZ-PRIAQAIDSA-N |
CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |
Lipids and lipid-like molecules |
Prenol lipids |
Triterpenoids |
|
0.762 |
975.859521816903 |
813.289735207601 |
852.439868981575 |
644.143719184985 |
654.223904523718 |
1809.26880453027 |
126855.713508247 |
128438.91035063 |
118490.561790524 |
118487.038896714 |
117773.61313042 |
119944.750528167 |
2029.67365009261 |
2082.807282277 |
3962.37387376655 |
3686.16846332492 |
3210.68500909208 |
2814.41888559256 |
1950.5834030172 |
2299.82183605392 |
3684.10143830665 |
7342.78926029423 |
5308.9170782909 |
5156.14532225016 |
40692.7184727432 |
24686.8821571597 |
40761.6842375058 |
POS_9272 |
10.019 |
497.35699 |
Bryodulcosigenin |
[M+Na]+ |
|
FPMQKXQOBKDVHF-ZGUWQJCPSA-N |
C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C |
Lipids and lipid-like molecules |
Steroids and steroid derivatives |
Cucurbitacins |
|
0.859 |
573.760848966853 |
777.54126311727 |
732.550730566573 |
837.303482959967 |
1466.27371408378 |
863.417701419614 |
143138.332086058 |
140639.019748317 |
247011.370949672 |
152883.00252721 |
261229.022531422 |
159185.068756412 |
5783.29861485851 |
4602.1107820521 |
4588.42533045975 |
5046.77025768861 |
5066.07991425515 |
2943.75069360204 |
490.113734469329 |
788.17797225622 |
1510.48258265483 |
1263.5153829909 |
1436.83820975445 |
1209.82277141023 |
47576.7026650926 |
58806.6809541671 |
47580.0889886841 |
POS_942 |
2.842 |
167.06876 |
(S)-Suspensaside |
[M+H]+ |
C9H10O3 |
UILPJVPSNHJFIK-UHFFFAOYSA-N |
COC1=CC=C(C(C)=O)C(=C1)O |
Organic oxygen compounds |
Organooxygen compounds |
Carbonyl compounds |
|
0.73 |
3592.75126307522 |
4977.15564402152 |
6954.13012686092 |
4588.07827370837 |
5728.92414707627 |
3425.64080922672 |
47993.4559629979 |
45771.1400544509 |
43373.6180391723 |
42879.9377223988 |
44248.0548414998 |
43531.1532507718 |
6610.69488380369 |
6672.81545358891 |
3788.66065150047 |
5566.29689907284 |
8008.6476881043 |
5258.88713299222 |
5819.69929707004 |
6109.95592970368 |
5331.56043037027 |
6550.29862599277 |
6130.28206406779 |
6363.50822903083 |
15182.9690649117 |
14882.642942782 |
14867.8462459265 |
POS_9456 |
13.356 |
503.40588 |
Docosyl trans-ferulate |
[M+H]+ |
C32H54O4 |
USNYNNITUQSEEV-SHHOIMCASA-N |
O=C(OCCCCCCCCCCCCCCCCCCCCCC)C=CC1=CC=C(O)C(OC)=C1 |
|
|
|
|
0.765 |
27871.5335933484 |
53630.9757202002 |
53818.9296926617 |
61983.1096548851 |
58627.8581061567 |
58986.9572877434 |
15716.6288988703 |
9039.00565837463 |
12721.3357935966 |
6381.87425051283 |
14659.3143394105 |
14125.5193153033 |
66294.6271597863 |
12262.1524872111 |
12510.1028662501 |
12650.3398181603 |
17029.235657207 |
12856.8325378829 |
25604.8597748112 |
14880.4754326994 |
7143.20503717531 |
7098.27244283593 |
6986.96881812058 |
7561.88923830006 |
7755.46157215556 |
7781.8329871348 |
7774.17824496204 |
POS_952 |
12.628 |
167.14005 |
Dihydrojasmone |
[M+H]+ |
C11H18O |
YCIXWYOBMVNGTB-UHFFFAOYSA-N |
CCCCCC1=C(CCC1=O)C |
|
|
|
|
0.715 |
24652.4734083387 |
27026.2367661777 |
26566.6834639954 |
21736.7051241011 |
20155.2482962195 |
20436.356051357 |
18753.8185680791 |
12225.21218512 |
8556.34965863538 |
15436.725272295 |
22330.4558040949 |
19727.0726916327 |
21075.676648272 |
18265.6975620971 |
21977.2697917091 |
19307.0662123165 |
16326.7797609743 |
22177.4538355212 |
39739.934433099 |
43733.8887056931 |
37473.8312728009 |
40531.2574747927 |
43230.7217454057 |
41924.0055182141 |
29810.248065082 |
33952.6293002234 |
29863.7190027021 |
POS_9542 |
8.038 |
507.2894 |
7-Hydroxy-4-[(3Z)-5-hydroxy-3-methyl-3-penten-1-yl]-4a,8,8-trimethyl-3-methylenedecahydro-2-naphthalenyl beta-D-mannopyranoside |
[M+Na]+ |
C26H44O8 |
JECOCDKQCZSANH-RFKAOMIISA-N |
CC(CCC1C(=C)C(CC2C(C)(C)C(O)CCC12C)OC3OC(CO)C(O)C(O)C3O)=CCO |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.859 |
79920.6171214777 |
84488.7972770144 |
79312.2132751875 |
88757.2101516703 |
88729.9108227645 |
92716.6989840065 |
28979.4451456649 |
28847.3967785341 |
29547.2819502617 |
29991.3736439879 |
31715.2239677451 |
24956.4852686857 |
2120.61645318019 |
1008.92722782871 |
1907.09920908764 |
1192.51051174843 |
1801.62671326862 |
2072.31084422463 |
1949.96688389801 |
2487.31392749383 |
2639.31892239559 |
3534.13885506172 |
2621.71896892667 |
1332.12847014779 |
23586.4051798963 |
22079.8839422651 |
23349.7439338569 |
POS_9575 |
5.587 |
509.13025 |
Syringetin-3-o-glucoside |
[M+H]+ |
C23H24O13 |
JMFWYRWPJVEZPV-AVGVHVDKSA-N |
COC1=CC(=CC(=C1O)OC)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C4=C(O2)C=C(O)C=C4O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
|
0.828 |
194.721676906158 |
303.988035600629 |
319.391013737157 |
492.138679402735 |
309.984839213905 |
407.532051256034 |
38748.0615146874 |
36898.345587438 |
37304.0836952171 |
37987.317183987 |
38863.4174300746 |
39965.0870259041 |
7037.18391022067 |
8670.47117956945 |
5467.91712412321 |
7950.60201181708 |
9544.13953224536 |
5387.19541067532 |
397.156020640796 |
276.042737533202 |
318.336354198991 |
504.471303439698 |
342.021037272774 |
672.270856919993 |
12073.947182545 |
12074.0036077556 |
12320.6693005903 |
POS_9580 |
4.516 |
509.17398 |
Scutellarioside II |
[M+H]+ |
C24H28O12 |
MVTLXFDHKDVAIC-LQQBYVAQSA-N |
OCC1OC(OC2OC=CC3C(O)C4OC4(COC(=O)C=CC5=CC=C(O)C=C5)C23)C(O)C(O)C1O |
Phenylpropanoids and polyketides |
Cinnamic acids and derivatives |
Hydroxycinnamic acids and derivatives |
|
0.817 |
25699.6672743798 |
26669.2324102833 |
27074.1336846971 |
29005.6882748521 |
29586.8458244602 |
32481.3046055154 |
80772.2448511883 |
76753.2947064007 |
78963.7994411282 |
77443.1955488955 |
80985.0930812283 |
76852.2132786951 |
72884.0493338264 |
73632.1953775703 |
70667.0083358943 |
70832.318860672 |
71096.9925094938 |
69581.1646584923 |
105910.996963006 |
111223.099618 |
116793.615342802 |
125531.910659361 |
112209.276773283 |
118753.540249069 |
73115.7973650097 |
75737.2808861044 |
75193.5060558343 |
POS_9605 |
11.804 |
510.34933 |
1-Heptadecanoyl-sn-glycero-3-phosphocholine |
[M+H]+ |
C25H52NO7P |
SRRQPVVYXBTRQK-XMMPIXPASA-N |
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P]([O-])(=O)OCC[N+](C)(C)C |
Lipids and lipid-like molecules |
Glycerophospholipids |
Glycerophosphocholines |
C04230 |
0.733 |
10354.2340562806 |
16062.5270195432 |
14339.9453952924 |
14546.4211392041 |
19975.3934023545 |
21118.725571226 |
27712.7367891114 |
29717.5865697167 |
29332.7976079771 |
36455.7312503889 |
33491.2857935801 |
31729.8257711275 |
67418.4787116449 |
5871.23975836485 |
75213.124879332 |
72890.0102792219 |
71918.8215160572 |
72607.590898381 |
44446.6493733808 |
7037.79920989159 |
37375.7463490857 |
42907.3650000741 |
51838.4267876442 |
49477.7224523289 |
36404.9487949819 |
36415.5614057267 |
35943.3437936714 |
POS_9617 |
4.425 |
511.2345 |
Roccanin |
[M+Na]+ |
C28H32N4O4 |
PDLPVRYEPINIBU-YCAMKHIRSA-N |
O=C1C[C@@H](NC(=O)[C@H]2CCCN2C(=O)C[C@@H](NC(=O)[C@@H]3CCCN13)C4=CC=CC=C4)C5=CC=CC=C5 |
Phenylpropanoids and polyketides |
Macrolactams |
|
|
0.72 |
2475.34212510362 |
2850.88805048157 |
3868.82681425065 |
2705.26933423103 |
4495.28535714412 |
2273.56528906745 |
6849.86767749796 |
11876.6424287949 |
7953.18069180673 |
10239.9445437855 |
9510.66945089431 |
13609.7981160619 |
99601.1459515141 |
95501.1176776995 |
101430.166272976 |
96283.9677997068 |
110288.748959817 |
98497.5252594421 |
6612.44951665793 |
6350.57367576438 |
6481.66751505275 |
5780.48197530693 |
6196.90343777961 |
7996.58732814307 |
37879.6070241843 |
37670.5000597237 |
37441.5313160591 |
POS_962 |
5.859 |
168.10155 |
5-Acetyl-2,6-dimethyl-2,3-dihydro-1H-pyridin-4-one |
[M+H]+ |
C9H13NO2 |
ZVVZLQBYQRVNQJ-UHFFFAOYSA-N |
CC1CC(=O)C(=C(C)N1)C(C)=O |
Organoheterocyclic compounds |
Pyridines and derivatives |
Hydropyridines |
|
0.796 |
1366.33323467841 |
1227.07153066118 |
1719.31566901228 |
636.376603564335 |
2112.93712473402 |
752.539887296405 |
35277.5796270869 |
33282.9321711506 |
33356.3031140175 |
34618.441232008 |
33851.0643234377 |
37262.0262454184 |
6920.53354686327 |
6185.94691341913 |
6252.04723381362 |
6738.03989595647 |
5821.55381486775 |
7322.362392333 |
3664.00179011257 |
4199.50832018511 |
3293.53995945616 |
4204.49874552726 |
3680.54086096813 |
3171.7414064071 |
12023.8653696906 |
11952.7571152386 |
11952.0298629746 |
POS_9661 |
8.923 |
513.35272 |
Alisol A |
[M+H]+ |
C30H50O5 |
HNOSJVWYGXOFRP-UNPOXIGHSA-N |
CC(CC(O)C(O)C(C)(C)O)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1 |
Lipids and lipid-like molecules |
Prenol lipids |
Triterpenoids |
|
0.832 |
327.631535077725 |
347.258631232486 |
515.427635816165 |
166.349635938886 |
100.086093238696 |
86.986746144357 |
951057.358796394 |
981617.460692598 |
930746.220229716 |
935499.092289417 |
879125.762111075 |
1003711.39689591 |
4735.40675012741 |
9225.22858140627 |
8214.26439135822 |
9501.92822756794 |
9174.88896754999 |
8892.13970965715 |
881.476147522812 |
569.297270582488 |
1186.57189073148 |
1161.37788211445 |
994.161962446541 |
410.237761170488 |
373093.566477507 |
425741.326545155 |
373488.362503876 |
POS_9683 |
6.917 |
515.11414 |
Andrographidin B |
[M+Na]+ |
C23H24O12 |
JCUIPEIMZRLNKQ-BSTKLLGTSA-N |
COC1=CC(=C2C(=O)C=C(OC2=C1OC)C3=C(O)C(=CC=C3)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O |
Phenylpropanoids and polyketides |
Flavonoids |
Flavonoid glycosides |
|
0.849 |
885.449441070788 |
710.984401771958 |
780.123025168756 |
684.754253806056 |
696.415258632673 |
543.49922932231 |
539.468794976299 |
410.375045743263 |
1355.45286897119 |
612.452246210094 |
1698.25233078118 |
368.249429621767 |
2221.08220941392 |
2571.65942332776 |
2347.59837158681 |
1865.47752971504 |
2209.13691581928 |
2340.16763859558 |
29494.5519118864 |
30976.3174702555 |
32033.3550912678 |
31578.2815124765 |
31501.9668055845 |
32459.4902968923 |
5470.63266685353 |
5304.77221311257 |
5470.41163479779 |
POS_9685 |
5.601 |
515.1488 |
[(1S,4Ar,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
[M+Na]+ |
C24H28O11 |
DQTBTFHCLVMGBP-WXUDOLSOSA-N |
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(COC(=O)\\C=C\\C4=CC=C(O)C=C4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.824 |
10171.6687513815 |
10013.4280084455 |
10154.9222380417 |
11210.7137658431 |
10245.5851654939 |
11486.689812228 |
100177.003317874 |
89555.9816115178 |
96652.8438012869 |
98961.2912787403 |
93056.8628612945 |
92516.2414132127 |
58178.5965262604 |
66521.6356603435 |
56186.0574277231 |
64603.18996707 |
60219.5482434595 |
63011.0719284512 |
128062.579771357 |
129108.523357329 |
129458.54070382 |
126414.465282758 |
125201.469915098 |
132436.878093054 |
70181.7807510334 |
71027.4767129919 |
71025.6558198491 |
POS_969 |
5.302 |
169.12025 |
Geranic acid |
[M+H]+ |
C10H16O2 |
ZHYZQXUYZJNEHD-VQHVLOKHSA-N |
CC(C)=CCCC(C)=CC(O)=O |
Lipids and lipid-like molecules |
Prenol lipids |
Monoterpenoids |
C16461 |
0.71 |
15086.5999376263 |
18892.916732486 |
16570.9372119902 |
14133.1198879815 |
16170.835498459 |
13919.7758972525 |
39527.7202927084 |
40118.4974143345 |
38779.496481064 |
38759.2720622828 |
42520.0957801929 |
40133.3144587011 |
17437.0547012428 |
17448.1997318319 |
16677.4449131623 |
20183.6985214132 |
16382.310615121 |
19008.7132537 |
12563.9674965558 |
12309.3713907244 |
13837.1032200139 |
13687.4989274071 |
23016.0847215685 |
21765.0179553198 |
24742.7266228336 |
26240.0336786443 |
24097.5078770298 |
POS_9694 |
6.656 |
515.20825 |
6-O-beta-D-glucopyranosyl-1-O-[(2,6,6-trimethyl-1-cyclohexen-1-yl)carbonyl]-beta-D-glucopyranose |
[M+Na]+ |
C22H36O12 |
URTXXFGOVQACIC-UHFFFAOYSA-N |
CC1=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1 |
Organic oxygen compounds |
Organooxygen compounds |
Carbohydrates and carbohydrate conjugates |
|
0.822 |
5951.66858083749 |
7027.16549364573 |
7149.91588243218 |
7084.66529006158 |
6918.11448641585 |
7577.4231465832 |
45948.9052835456 |
41644.5596608467 |
41902.2600310414 |
43087.5286925068 |
44162.8296773981 |
42364.5524467763 |
5762.96159198799 |
5937.2762247579 |
5700.62631382672 |
6216.37199000154 |
6257.13904791931 |
6109.8004909036 |
15582.1233788709 |
16280.4032912925 |
17033.5098932557 |
17531.8615101344 |
16138.7598377398 |
18241.7043668905 |
15889.5056060416 |
15890.5408272831 |
16409.6910841653 |
POS_9696 |
5.239 |
515.24445 |
Telmisartan |
[M+H]+ |
C33H30N4O2 |
RMMXLENWKUUMAY-UHFFFAOYSA-N |
CCCC1=NC2=C(C)C=C(C=C2[N]1CC3=CC=C(C=C3)C4=C(C=CC=C4)C(O)=O)C5=NC6=C(C=CC=C6)[N]5C |
Benzenoids |
Benzene and substituted derivatives |
Biphenyls and derivatives |
C07710 |
0.757 |
12022.8880283197 |
10859.7544192164 |
10833.4462577394 |
11686.8201626064 |
10170.7938685721 |
10664.0179760855 |
32037.196641017 |
31246.8983224478 |
31394.3245934686 |
33603.1136586464 |
39887.6769325151 |
27768.1416886763 |
17973.4959736213 |
18197.0461875258 |
16859.0315091619 |
13198.7402291557 |
12962.7759459702 |
19186.9387787674 |
9123.83333251255 |
10331.6757955797 |
13725.793459945 |
13388.6205102778 |
7720.90767913986 |
11764.7632491764 |
18299.349005018 |
15406.4090884353 |
18269.5247990162 |
POS_9763 |
11.528 |
518.32104 |
(2-Hydroxy-3-octadeca-6,9,12-trienoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate |
[M+H]+ |
C26H48NO7P |
MRTUWVDDQVMUCR-UHFFFAOYSA-N |
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(O)CO[P]([O-])(=O)OCC[N+](C)(C)C |
Lipids and lipid-like molecules |
Glycerophospholipids |
Glycerophosphocholines |
|
0.707 |
233620.821286763 |
268995.761324358 |
264947.773438824 |
259624.102830298 |
282718.66828342 |
269813.431210012 |
300420.33653285 |
297880.78398446 |
289942.421457111 |
271781.012674478 |
279096.987126013 |
269661.702896323 |
3244763.97785747 |
3279952.96885167 |
3261789.77380552 |
3523136.37591528 |
3195161.21060585 |
3697328.19005219 |
928463.059584532 |
867211.396730919 |
889929.941118158 |
875170.770991704 |
993709.132182468 |
963137.419697362 |
1329019.17492354 |
1322532.48103103 |
1322445.50151726 |
POS_9786 |
5.65 |
519.23956 |
[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 8-methylnonanoate |
[M+Na]+ |
C22H40O12 |
QEGXBXBKQLQOHP-HSZKHKTISA-N |
CC(C)CCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
Lipids and lipid-like molecules |
Saccharolipids |
|
|
0.821 |
2869.74516459398 |
3551.73621828808 |
4330.31803379315 |
3932.19888504215 |
3603.91510274568 |
2379.55375856792 |
49291.7968239853 |
58143.130863363 |
48598.9450021844 |
52808.478239023 |
56587.8306615419 |
53734.1568158516 |
4181.89759587589 |
5120.75147379988 |
3143.94032749209 |
2741.51272771912 |
2174.27359543683 |
6974.26162793015 |
7869.9482904158 |
2316.04147296876 |
1942.27073201939 |
2629.92523198077 |
2223.12069373122 |
2064.87841210864 |
25920.6834915767 |
26626.7572133099 |
26982.1337127514 |
POS_9788 |
6.343 |
519.25201 |
2,4a,6-Trihydroxy-8-isopropyl-1,1-dimethyl-2,3,4,4a,5,10,11,11a-octahydro-1H-dibenzo[a,d][7]annulen-7-yl beta-D-glucopyranoside |
[M+Na]+ |
C26H40O9 |
XQWLUDAZDUBMCD-AVRSQHCNSA-N |
CC(C)C1=CC2=C(CC3(O)CCC(O)C(C)(C)C3CC2)C(=C1O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.789 |
12067.4975530985 |
15510.5604228605 |
18801.996139188 |
13536.7946064526 |
18766.4037542838 |
18656.3745518269 |
30279.9441233044 |
31122.0392685394 |
30320.0028877285 |
25792.4118126776 |
32841.7818287246 |
33775.4603909741 |
831.866664001965 |
1184.47089223801 |
1492.16071785717 |
1910.51410809066 |
1534.25816939164 |
1696.6082409571 |
903.998767357391 |
834.467026104494 |
769.037185808664 |
1078.480940104 |
1116.27828185965 |
876.485229513785 |
2635.07277558239 |
2634.97799894696 |
2709.94420380452 |
POS_9790 |
8.056 |
519.25421 |
Genistein 7-O-beta-d-glucoside-6''-O-malonate |
[M+H]+ |
C24H22O13 |
FRAUJUKWSKMNJY-RSEYPYQYSA-N |
OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC(=C3C(=O)C(=COC3=C2)C4=CC=C(O)C=C4)O)C1O |
Phenylpropanoids and polyketides |
Isoflavonoids |
Isoflavonoid O-glycosides |
|
0.788 |
7769.0739634046 |
12783.122457845 |
12616.3049558277 |
12555.9499474889 |
8534.96014084501 |
15644.2880743863 |
6318.85189365416 |
5422.44563556816 |
7999.93254109452 |
6398.98874807235 |
7925.77847098809 |
8861.95582372097 |
49497.1746503615 |
48269.8437975127 |
48546.1013435599 |
46212.09730527 |
44959.2245594826 |
45679.6627115029 |
43087.3244234882 |
45712.6215380512 |
47765.2978240232 |
46003.0976890302 |
47038.2849356902 |
45801.8117906921 |
24132.0771201424 |
22569.8803735099 |
24119.5263494348 |
POS_9868 |
11.193 |
522.34839 |
(2-Hydroxy-3-octadec-9-enoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate |
[M+H]+ |
C26H52NO7P |
YAMUFBLWGFFICM-UHFFFAOYSA-N |
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO[P]([O-])(=O)OCC[N+](C)(C)C |
Lipids and lipid-like molecules |
Glycerophospholipids |
Glycerophosphocholines |
|
0.758 |
76081.7816332712 |
75135.9090577254 |
77848.1654705449 |
79825.3157473153 |
80104.6056186647 |
88982.3712587625 |
12143.1049304176 |
11597.6927278206 |
12593.8009171457 |
10768.5830580166 |
11679.9553156578 |
11596.6343130693 |
113748.953891955 |
118140.719996946 |
117782.702940282 |
123989.604225288 |
119381.615821005 |
119074.381822562 |
116418.742142537 |
132359.821039832 |
118697.620435523 |
129138.459070159 |
123908.879247336 |
128650.707138517 |
79853.1726429368 |
79852.9081573046 |
78353.7874828495 |
POS_9881 |
6.284 |
523.14343 |
5-Hydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
[M+H]+ |
C24H26O13 |
CVEQISBYHSILGF-UHFFFAOYSA-N |
COC1=CC(=C(C=C1O)C2=COC3=C(C(=C(OC)C(=C3)OC4OC(CO)C(O)C(O)C4O)O)C2=O)OC |
Phenylpropanoids and polyketides |
Isoflavonoids |
Isoflavonoid O-glycosides |
|
0.84 |
578.845295086481 |
738.732586132131 |
749.796911690867 |
622.433629279149 |
446.449634386455 |
879.22266014858 |
46099.7662321302 |
45238.635079079 |
43034.9182347492 |
42582.5948677761 |
44832.2495070864 |
44184.6950081248 |
68.5918062984688 |
181.83363839899 |
234.673837105271 |
291.648360424454 |
143.927267846872 |
225.153519492656 |
619.908967625876 |
577.147520884872 |
351.779989193123 |
272.491005538202 |
414.905459315753 |
564.015725250943 |
13885.2343195616 |
13641.5626853456 |
13885.314574848 |
POS_9911 |
12.01 |
524.36462 |
1-Stearoyl-sn-glycero-3-phosphocholine |
[M+H]+ |
C26H54NO7P |
IHNKQIMGVNPMTC-RUZDIDTESA-N |
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P]([O-])(=O)OCC[N+](C)(C)C |
Lipids and lipid-like molecules |
Glycerophospholipids |
Glycerophosphocholines |
C04230 |
0.833 |
15158.0563934741 |
10401.5685884514 |
11270.8106495023 |
17049.6315703515 |
10756.0336238392 |
12844.9117630229 |
37500.6028953793 |
42775.7238536336 |
43744.6730990188 |
44761.4832146389 |
55097.4912488205 |
42957.0992228062 |
99544.8023862803 |
113492.411539049 |
116717.867289129 |
104140.000237696 |
105815.267217449 |
108849.756175064 |
68675.4704529461 |
69112.61654495 |
66118.4255838459 |
72749.4580438541 |
76451.250102804 |
78830.6348377942 |
56985.5910080701 |
60081.2249171472 |
57010.5958300519 |
POS_9918 |
5.109 |
525.28864 |
4,4,8,10,14-Pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,5,6,7,9,15-hexahydro-1H-cyclopenta[a]phenanthrene-3,16-dione |
[M+K]+ |
C30H46O5 |
PGQUPZCFLHXEHV-UHFFFAOYSA-N |
CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O |
Lipids and lipid-like molecules |
Prenol lipids |
Triterpenoids |
|
0.738 |
6244.27180306054 |
5853.61314081239 |
9700.20301164762 |
7193.93320174203 |
7406.82234793329 |
7932.23807880135 |
16525.6576385603 |
17617.720187992 |
19149.5804223147 |
20942.2497685378 |
21371.9270962323 |
21330.8450905281 |
17318.5542143455 |
17051.2129075916 |
17844.6174673442 |
20125.8471171959 |
18567.210167909 |
17400.4974966798 |
9358.66337020159 |
9818.38007253918 |
8471.66384915493 |
11767.8083121849 |
10133.6778225425 |
11719.9264451174 |
13888.6226199627 |
13808.1389271794 |
14687.4873848517 |
POS_9944 |
6.038 |
527.14752 |
(1S,4aS,7aS)-7-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
[M+Na]+ |
C25H28O11 |
VTQUQEWGIJRVHB-VHPPWYILSA-N |
OCC1OC(OC2OC=C(C3CC=C(COC(=O)C=CC4=CC=CC=C4)C23)C(O)=O)C(O)C(O)C1O |
Lipids and lipid-like molecules |
Prenol lipids |
Terpene glycosides |
|
0.723 |
238.860911253978 |
497.511482072773 |
344.910562399151 |
809.592719928605 |
512.926385202316 |
639.109974524501 |
36189.8809896049 |
35252.7985468342 |
37551.8383601128 |
37841.5028917749 |
37843.9340206079 |
34465.3312089177 |
10071.4698198958 |
10243.7417168697 |
10886.3127671586 |
10090.8214439493 |
7237.23439066706 |
9931.54866296272 |
19268.659657981 |
22250.8376122523 |
25018.3214924331 |
22633.6352745963 |
25157.1894702272 |
24113.9369459696 |
14257.3071726155 |
14269.2722940389 |
13662.7050885095 |
POS_9981 |
5.384 |
529.1463 |
Hypocrellin B |
[M+H]+ |
C30H26O10 |
APTUSGMALOMQQL-UHFFFAOYSA-N |
COC1=CC(O)=C2C(=O)C(OC)=C3CC(C)=C(C(C)=O)C4=C(OC)C(=O)C5=C(O)C=C(OC)C6=C1C2=C3C4=C56 |
|
|
|
|
0.773 |
18281.0637566846 |
15089.5728597064 |
14790.4024701253 |
12291.9229700219 |
1435.55346044661 |
1388.24797160278 |
2029.20395904209 |
5514.7110714648 |
23208.0225132105 |
24305.6797829407 |
2616.58054964505 |
1819.85515553647 |
37917.8626364472 |
843.684032582834 |
39828.3686359626 |
640.525364051312 |
36222.8223768427 |
28992.2465742492 |
627.932312955168 |
27968.630735527 |
30002.4359945645 |
608.382020208002 |
828.950761566071 |
881.722078539367 |
4420.33375862411 |
24711.3426904712 |
24818.117090043 |
POS_9985 |
6.39 |
529.25366 |
Chaetoglobosin C |
[M+H]+ |
C32H36N2O5 |
RIZAHVBYKWUPHQ-MASOQXDXSA-N |
C[C@H]\\1C\\C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]4[C@H](CC5=C[NH]C6=CC=CC=C56)NC(=O)[C@@]24C(=O)CCC(=O)C(=O)\\C(=C1)C |
Alkaloids and derivatives |
Cytochalasans |
Chaetoglobosins |
|
0.709 |
1720.62164860561 |
738.069401583323 |
1417.11787955824 |
1399.52503295205 |
1134.65210938877 |
1298.70703784346 |
83467.9748928988 |
51024.9558281933 |
65749.63555908 |
43223.2596715694 |
54432.5126470113 |
65282.4319638657 |
1293.99907689842 |
1814.90231321805 |
1301.2856383059 |
582.232377483144 |
579.072238082005 |
1024.25607769011 |
3024.72375906218 |
2933.01437535727 |
2994.53889417183 |
2655.71558191721 |
2555.53712741335 |
3148.69678495559 |
11326.642086571 |
10522.2398422385 |
11335.1807279971 |
POS_9996 |
11.932 |
529.38251 |
16-hydroxy-2,2,4a,6a,6b,11,11,14b-octamethyl-4H,4bH,5H,6H,7H,8H,9H,10H,12H,12aH,14H,14aH,15H,16H,16aH-piceno[3,4-d][1,3]dioxine-8a-carboxylic acid |
[M+H]+ |
C33H52O5 |
VWEPILNMGZRUTF-DKPBLTRPNA-N |
O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C6OC(OCC6(C)C5CCC4(C)C3(C)CC1)(C)C |
|
|
|
|
0.852 |
14092.0315267951 |
20645.9273551676 |
15631.4707293175 |
21904.5073117283 |
17621.270788482 |
18413.1170500669 |
457910.474633817 |
501925.482463024 |
483518.564031272 |
449653.242134633 |
523193.525203366 |
455541.348761656 |
15040.0930381135 |
27576.5373741018 |
21145.7546771588 |
23496.8310582192 |
21817.3935835028 |
17606.7530716599 |
1999.19029650878 |
4443.55192804055 |
3333.88747849823 |
2911.97340390626 |
867.462157871348 |
1485.29241537083 |
158765.849157834 |
158797.36268296 |
163545.121657029 |