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Return to study ST002758 main page
Analysis: Reversed phase POSITIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
alpha-Ketoglutaric acid
2-Oxoglutaric acid
ME709013
51
C00026
-
-
2-Oxobutyric acid
3-Methyl pyruvic acid
ME708966
58
C00109
-
-
3-Hydroxyanthranilic acid
3-Hydroxyanthranilic acid
ME709166
86
C00632
-
-
3-Ureidopropionic acid
Ureidopropionic acid
ME709105
111
C02642
-
-
Ureidopropionic acid
Ureidopropionic acid
ME709082
111
C02642
-
-
4-Hydroxybenzaldehyde
4-Hydroxybenzaldehyde
ME708998
126
C00633
-
-
5-Hydroxy-DL-tryptophan
5-Hydroxy-DL-tryptophan
ME709025
144
C01017
-
-
Adenine
Adenine
ME709206
190
C00147
-
-
Citric acid
Citric acid
ME708923
311
C00158
-
-
Cuminaldehyde
Cuminaldehyde
ME708947
326
C06577
-
-
Hippuric acid
Hippuric acid
ME708932
464
C01586
-
-
Creatine
Creatine
ME708909
586
C00300
-
-
Creatinine
Creatinine
ME708957
588
C00791
-
-
Cytosine
Cytosine
ME708914
597
C00380
-
-
DL-Lactic Acid
-
ME708987
612
C01432
-
-
DL-Serine
Serine
ME708935
617
C00716
-
-
Desthiobiotin
Dethiobiotin
ME709214
643
C01909
-
-
DL-Glutamine
Glutamine
ME708946
738
C00303
-
-
Hypoxanthine
Hypoxanthine
ME709081
790
C00262
-
-
Indole
Indole
ME708995
798
C00463
-
-
Indole-3-acetic acid
Indoleacetic acid
ME709218
802
C00954
-
-
Pipecolic acid
Pipecolic acid
ME708910
849
-
-
-
DL-Lysine
Lysine
ME708916
866
C16440
-
-
Nicotinamide
Niacinamide
ME708926
936
C00153
-
-
Pyridoxamine
Pyridoxamine
ME708962
1052
C00534
-
-
Thymine
Thymine
ME709041
1135
C00178
-
-
DL-Tryptophan
Tryptophan
ME708894
1148
C00806
-
-
Uracil
Uracil
ME709219
1174
C00106
-
-
Uric acid
Uric acid
ME709010
1175
C00366
-
-
Meglutol
3-Hydroxymethylglutaric acid
ME708960
1662
C03761
-
-
HIAA
Hydroxyindoleacetic acid
ME708955
1826
C05635
-
-
8-Hydroxyquinoline
Quinolin-8-ol
ME709375
1923
C19434
-
-
Apocynin
Apocynin
ME708980
2214
C11380
-
-
Azelaic acid
Azelaic acid
ME708964
2266
C08261
-
-
Caffeine
Caffeine
ME708897
2519
C07481
-
-
Dibutyl phthalate
Dibutyl phthalate
ME708927
3026
-
-
-
Etodolac
Etodolac
ME709322
3308
-
-
-
Gabapentin
Gabapentin
ME708922
3446
-
-
-
Hexylresorcinol
-
ME709059
3610
-
-
-
Hydrochlorothiazide
Hydrochlorothiazide
ME708918
3639
-
-
-
Ketamine
Ketamine
ME708993
3821
-
-
-
Panthenol
Pantothenol
ME709008
4678
-
-
-
4-Phenylbutyric acid
-
ME709377
4775
-
-
-
Sebacic acid
Sebacic acid
ME709152
5192
C08277
-
-
Serotonin
Serotonin
ME709104
5202
C00780
-
-
Tranexamic acid
Tranexamic acid
ME709355
5526
-
-
-
Tyramine
Tyramine
ME709319
5610
C00483
-
-
Corticosterone
Corticosterone
ME709001
5753
C02140
-
-
Thymidine
Thymidine
ME709108
5789
C00214
-
-
L-Hydroxyproline
-
ME709052
5810
C01157
-
-
Ethinylestradiol
Ethinyl estradiol
ME709090
5991
C07534
-
-
Testosterone
Testosterone
ME709363
6013
C00535
-
-
Inosine
Inosine
ME708965
6021
C00294
-
-
L-(-)-Methionine
Methionine
ME708908
6137
C00073
-
-
L-Phenylalanine
Phenylalanine
ME708895
6140
C00079
-
-
Cytidine
Cytidine
ME708959
6175
C00475
-
-
L(+)-Ornithine
Ornithine
ME709106
6262
C00077
-
-
L-Histidine
Histidine
ME708991
6274
C00135
-
-
L-Valine
Valine
ME708898
6287
C00183
-
-
L-Isoleucine
Isoleucine
ME708892
6306
C00407
-
-
L-(+)-Arginine
Arginine
ME708956
6322
C00062
-
-
Aprobarbital
Aprobarbital
ME709404
6464
C07826
-
-
Texanol
-
ME709280
6490
-
-
-
D-PANTOTHENIC ACID
Pantothenic acid
ME708950
6613
C00864
-
-
Taurocholic acid
Taurocholic acid
ME709180
6675
-
-
-
6-Methylquinoline
6-Methylquinoline
ME708893
7059
-
-
-
1,3-di-o-Tolylguanidine
-
ME709290
7333
-
-
-
2-(Diethylamino)ethanol
-
ME709303
7497
-
-
-
Dibenzylamine
-
ME709045
7656
-
-
-
Caprolactam
Epsilon-caprolactam
ME709184
7768
C06593
-
-
Glycidyl methacrylate
-
ME709161
7837
-
-
-
Cyclohexylamine
Cyclohexylamine
ME709194
7965
C00571
-
-
Bis(2-butoxyethyl) ether
-
ME708985
8210
-
-
-
Ethylparaben
Ethylparaben
ME709407
8434
-
-
-
Diethyleneglycol dibenzoate
-
ME709163
8437
-
-
-
D-(+)-Proline
D-Proline
ME708953
8988
C00763
-
-
Hypoglycine A
-
ME709037
9081
-
-
-
L-(+)-Citrulline
Citrulline
ME709012
9750
C00327
-
-
Glycocholic acid
Glycocholic acid
ME709331
10140
C01921
-
-
Oxepanone
-
ME709196
10401
-
-
-
Gamma-Hydroxybutyric acid
4-Hydroxybutyric acid
ME708990
10413
-
-
-
Octodrine
-
ME709321
10982
-
-
-
Diphenylamine
Diphenylamine
ME709072
11487
C11016
-
-
Dodecanedioic acid
Dodecanedioic acid
ME709212
12736
C02678
-
-
2-Hydroxybenzothiazole
-
ME709266
13625
-
-
-
6-Hydroxycaproic acid
6-Hydroxycaproic acid
ME709062
14490
C06103
-
-
N-Methylcaprolactam
-
ME709249
17369
-
-
-
PEG n6
-
ME708951
17472
-
-
-
Sulcatol
(R)-Sulcatol
ME709021
20745
C07288
-
-
3-Amino-2-naphthoic acid
-
ME709391
22244
-
-
-
Triisopropanolamine
-
ME708979
24730
-
-
-
Dipropylene glycol
-
ME709019
32857
-
-
-
L-Glutamic acid
Glutamic acid
ME708948
33032
C00025
-
-
Trolox
-
ME708984
40634
-
-
-
Clomazone
-
ME709054
54778
C11095
-
-
Adenosine
Adenosine
ME708907
60961
C00212
-
-
Iodocarb (IPBC)
-
ME709172
62097
-
-
-
PEG n5
Pentaethylene glycol
ME708952
62551
-
-
-
5-Methylcytosine
5-Methylcytosine
ME709085
65040
C02376
-
-
Valerophenone
Valerophenone
ME708986
66093
-
-
-
Phenylacetylglycine
Phenylacetylglycine
ME708994
68144
C05598
-
-
N-Aceyl-L-tyrosine
-
ME709301
68310
-
-
-
Dioxy-creatinine
-
ME708915
69217
C02565
-
-
N-Acetyl-L-leucine
N-Acetylleucine
ME708911
70912
C02710
-
-
2-Aminonicotinic acid
2-Aminonicotinic acid
ME709151
72930
-
-
-
3,5-di-tert-Butyl-4-hydroxybenzaldehyde
-
ME708945
73219
-
-
-
Methyl indole-3-acetate
Indole-3-methyl acetate
ME709182
74706
C20635
-
-
1-Methylimidazoleacetic acid
-
ME709107
75810
C05828
-
-
Piperonylonitrile
-
ME709351
78136
-
-
-
PEG n8
-
ME708937
78798
-
-
-
PEG n10
-
ME709040
79689
-
-
-
PEG n7
-
ME708973
79718
-
-
-
N-Benzylformamide
N-benzylformamide
ME709347
80654
C15561
-
-
PEG n12
-
ME709169
81248
-
-
-
PEG n11
-
ME709116
81260
-
-
-
Capryloylglycine
Capryloylglycine
ME709359
84290
-
-
-
PEG n13
-
ME709295
87168
-
-
-
UV9702000
-
ME708969
88747
-
-
-
4-Ethoxy ethylbenzoate
-
ME708905
90232
-
-
-
Fenfuram
-
ME709289
90590
C18833
-
-
Indole-3-lactic acid
Indole-3-lactic acid
ME709291
92904
C02043
-
-
Dihydrothymine
Dihydrothymine
ME709083
93556
C00906
-
-
Cyclo(phenylalanyl-prolyl)
-
ME709380
99895
-
-
-
11-Nor-9-carboxy-thc
-
ME709382
107885
-
-
-
Dihydrocapsaicin
Dihydrocapsaicin
ME709275
107982
C16952
-
-
CMPF
3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid
ME709313
123979
-
-
-
4-Propylbenzoic acid
-
ME709032
137601
-
-
-
L-Methionine sulfoxide
-
ME708901
158980
C02989
-
-
L-Kynurenine
Kynurenine
ME708958
161166
C00328
-
-
N-Desmethyltramadol
-
ME709002
198555
-
-
-
Pinocembrin
-
ME709392
238782
-
-
-
2-Amino-3-methoxybenzoic acid
3-Methoxyanthranilic acid
ME709076
255720
C05831
-
-
4-Indolecarbaldehyde
Indole-4-carboxaldehyde
ME709009
333703
-
-
-
3-Indoleacetonitrile
3-Indoleacetonitrile
ME709254
351795
C02938
-
-
Taurochenodeoxycholic acid
Taurochenodeoxycholic acid
ME709269
387316
-
-
-
L(-)-Pipecolinic acid
-
ME708925
439227
C00408
-
-
D-(+)-Pyroglutamic Acid
-
ME708931
439685
C02237
-
-
5-methyldeoxycytidine
5-Methyldeoxycytidine
ME709048
440055
C03592
-
-
2-MeO-E1
-
ME709153
440624
C05299
-
-
Prolylleucine
Pro-Leu
ME709183
444109
-
-
-
(E)-Aconitic Acid
-
ME709043
444212
C02341
-
-
N-Acetyl-alpha-neuraminic acid
N-Acetylneuraminic acid
ME709287
444885
C19909
-
-
Palmitoleic acid
Palmitoleic acid
ME709346
445638
C08362
-
-
2,2,6,6-Tetramethyl-1-piperidinol (TEMPO)
-
ME709079
549976
-
-
-
3-Methoxycinnamic acid
-
ME709338
637668
-
-
-
Sorbic acid
Sorbic acid
ME709149
643460
-
-
-
Crotamiton
Crotamiton
ME709226
688020
-
-
-
D-Homoproline
-
ME708920
736316
-
-
-
D-(+)-Pipecolinic acid
Pipecolic acid
ME708919
736316
-
-
-
Nootkatone
-
ME709160
1268142
C17914
-
-
1-[5-Nitro-2-(1-pyrrolidinyl)benzyl]-1H-imidazole
-
ME709405
2814446
-
-
-
16-Heptadecyne-1,2,4-triol
-
ME709318
3015189
-
-
-
ON1225000
-
ME709368
5271566
-
-
-
D-Sphingosine
Sphingosine
ME709292
5280335
-
-
-
ostruthin
Ostruthin
ME709300
5281420
C09281
-
-
Shogaol
-
ME709095
5281794
C10494
-
-
(R)-3-Hydroxy myristic acid
-
ME709022
5288266
-
-
-
Pregabalin
Pregabalin
ME709073
5486971
-
-
-
Ethyl palmitoleate
-
ME709112
6436624
-
-
-
Furaltadone
-
ME709036
9553856
-
-
-
Docosahexaenoic acid ethyl ester
-
ME709007
9831416
C16185
-
-
PPG n5
-
ME709213
9836244
-
-
-
Bis(4-ethylbenzylidene)sorbitol
-
ME708996
9866479
-
-
-
Dihydrokawain
-
ME709330
10220256
-
-
-
9-Nitrooleate
9-Nitrooleic acid
ME709333
11645581
-
-
-
PPG n6
-
ME709210
12827208
-
-
-
1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-...
-
ME709207
14806212
-
-
-
Tetranor-12(S)-HETE
-
ME709329
15730832
-
-
-
UQ1000000
-
ME709038
54675757
C02752
-
-
2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahyd...
-
ME709257
57509504
-
-
-
4-{[5-(6-Hydroxy-5,5,8a-trimethyl-2-methylenedecah...
-
ME709070
60208906
-
-
-
(1R,4aS)-7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-9-...
-
ME709366
72550682
-
-
-
Bis(methylbenzylidene)sorbitol
-
ME708912
90474944
-
-
-
10-Undecenoic acid
10-Hendecenoic acid
ME709015
-
-
-
-
1,1,6-Trimethyl-1,2-dihydronaphthalene
-
ME709148
-
-
-
-
11-Aminoundecanoic acid
11-Aminoundecanoic acid
ME709164
-
-
-
-
11-Nitro-1-undecene
-
ME708988
-
-
-
-
1,2-dihydroxyheptadec-16-yn-4-yl acetate
-
ME709334
-
-
-
-
1-[2-Methyl-3-(methylthio)allyl]cyclohex-2-enol
-
ME709129
-
-
-
-
1-(3-Furyl)-1,4-pentanediol
-
ME709230
-
-
-
-
1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,...
-
ME709074
-
-
-
-
1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,1...
-
ME708978
-
-
-
-
1-[5-(4-Hydroxy-2-butanyl)-2-methyltetrahydro-2-fu...
-
ME709215
-
-
-
-
1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone
-
ME709011
-
-
-
-
1,6-Hexanediol diacrylate
-
ME709145
-
-
-
-
17a-Methyl-androstan-3-hydroxyimine-17ß-ol
-
ME709234
-
-
-
-
1,7-Dihydroxy-12-methyl-13-vinyl-2,10-dioxatetracy...
-
ME709159
-
-
-
-
17-(Hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2....
-
ME709115
-
-
-
-
1-arachidonoyl-sn-glycero-3-phosphoethanolamine
LPE 20:4/0:0
ME708943
-
-
-
-
(1E)-1-(4-Methoxyphenyl)-4-methyl-1,4-pentadien-3-...
-
ME709267
-
-
-
-
1-Isopropenyl-3-isopropylbenzene
-
ME709326
-
-
-
-
1-linoleoyl-sn-glycero-3-phosphoethanolamine
-
ME708954
-
-
-
-
1-Methyl-1-benzylidene-acetone
-
ME709189
-
-
-
-
(±)-1-Octen-3-ol
-
ME709110
-
-
-
-
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione
-
ME709060
-
-
-
-
1-Piperideine
1-Piperideine
ME709298
-
-
-
-
(1S)-1,5-Anhydro-1-benzyl-D-galactitol
-
ME709400
-
-
-
-
(1S)-1-Carboxy-2-(1H-imidazol-4-yl)-N,N,N-trimethy...
-
ME709123
-
-
-
-
(1S,3R,4S)-3,4-Dihydroxycyclohexanecarboxylic acid
-
ME709138
-
-
-
-
(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetra...
-
ME709299
-
-
-
-
2-(2E)-2-Octen-1-ylcyclopentanone
-
ME709209
-
-
-
-
2-(2-Hydroxy-2-propanyl)-4-methoxy-7-methyl-2,3,6,...
-
ME709397
-
-
-
-
2-{[(2S)-1-Methoxy-1-oxo-2-hexanyl]amino}-2-oxoeth...
-
ME709146
-
-
-
-
2-[(3,3-Dimethyl-2-oxiranyl)methyl]-4-(3-methyl-2-...
-
ME709399
-
-
-
-
2-(3-Phenylpropyl)tetrahydrofuran
-
ME709371
-
-
-
-
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propa...
-
ME709134
-
-
-
-
2444643WXK
-
ME708977
-
-
-
-
2,4,6-Octatriyn-1-ol
-
ME709308
-
-
-
-
2,4,9a-Trimethoxy-3,4a,5-trimethyl-2,4,4a,5,6,7,8,...
-
ME708930
-
-
-
-
2,4-Dimethyladipic acid
-
ME709120
-
-
-
-
2,5-Dimethyl-4-ethoxy-3(2H)-furanone
-
ME709202
-
-
-
-
2,5-Furandicarboxylic acid
2,5-Furandicarboxylic acid
ME709023
-
-
-
-
2-Acetyl-3,5-dimethylfuran
-
ME708944
-
-
-
-
2-Butyl-6-methoxyphenol
-
ME709247
-
-
-
-
2-[(Carboxymethyl)amino]-7-octenoic acid
-
ME709315
-
-
-
-
2-Decylfuran
-
ME709050
-
-
-
-
2'-Deoxycytidine
Deoxycytidine
ME708924
-
-
-
-
2'-Deoxycytosine
-
ME708961
-
-
-
-
2-deoxyglucose
2-Deoxy-glucose
ME709343
-
-
-
-
(2-(Dimethoxymethyl)-1-heptenyl)benzene
-
ME709264
-
-
-
-
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine
-
ME708997
-
-
-
-
(2E)-2-Heptenoic acid
-
ME709357
-
-
-
-
(2E)-2-Tetradecenal
-
ME709339
-
-
-
-
(2E)-3-(3-Hydroxyphenyl)acrylaldehyde
-
ME708896
-
-
-
-
(2E,6E)-2,6-Octadienal
-
ME709187
-
-
-
-
(2E,6Z)-Nona-2,6-dienal
-
ME709141
-
-
-
-
2-Methoxy-7,7,8b-trimethyloctahydrocyclopropa[4,5]...
-
ME709341
-
-
-
-
2-methyl-4-ethyl-5-propyloxazole
-
ME709268
-
-
-
-
2-Methylthiazolidine
2-Methylthiazolidine
ME709133
-
-
-
-
2-Pentyl-3-phenyl-2-oxiranecarboxylic acid
-
ME709242
-
-
-
-
2-phenyl-2,4,6,7-tetrahydrothiino[4,3-c]pyrazol-3-...
-
ME709390
-
-
-
-
2-Phenylethyl D-glucopyranoside
-
ME709069
-
-
-
-
2-Propionyl-1,4,5,6-tetrahydropyridine
-
ME709243
-
-
-
-
2-Propylfuran
-
ME709225
-
-
-
-
(2R)-1-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-3...
-
ME709030
-
-
-
-
(2R)-1-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-3...
-
ME709170
-
-
-
-
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2...
-
ME709288
-
-
-
-
(2R,3S)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octa...
-
ME709352
-
-
-
-
(2R,5R,6R)-3-[(1E,3E)-hepta-1,3-dien-1-yl]-5,6-dih...
-
ME709121
-
-
-
-
(2S)-2,3-Dihydroxypropyl pentadecanoate
-
ME709098
-
-
-
-
(2S)-2-Amino-8-oxodecanoic acid
-
ME709259
-
-
-
-
(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(...
-
ME709201
-
-
-
-
(2S,8R)-2-Amino-8-hydroxydecanoic acid
-
ME709370
-
-
-
-
2S-Amino-tridecanoic acid
2S-Aminotridecanoic acid
ME709396
-
-
-
-
2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid
-
ME709373
-
-
-
-
(2Z,12Z)-2,12-Tetradecadiene-4,6,8,10-tetrayne
-
ME709084
-
-
-
-
(2Z)-2-(3-Hydroxybenzylidene)heptanal
-
ME709227
-
-
-
-
(2Z)-2-Benzylidene-3-hydroxyheptanoic acid
-
ME709297
-
-
-
-
(2Z)-2-Benzylidenehexanal
-
ME709044
-
-
-
-
(2Z)-2-Nonenoic acid
-
ME709047
-
-
-
-
(2Z)-3,7-Dimethyl-2,6-octadien-1-yl 3-oxobutanoate
-
ME709323
-
-
-
-
(2Z,4E)-2,4-Hexadienedial
-
ME709216
-
-
-
-
(2Z)-4-Methyl-2-phenyl-2-pentenal
-
ME709285
-
-
-
-
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine
-
ME709372
-
-
-
-
3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethy...
-
ME709027
-
-
-
-
{3-[(3,3-Dimethyl-2-oxiranyl)methyl]-4,6-dihydroxy...
-
ME709385
-
-
-
-
3,4-dehydrothiomorpholine-3-carboxylic acid
-
ME709057
-
-
-
-
3,4-Didehydroretinoic acid
-
ME709255
-
-
-
-
3,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)-2-(4-methy...
-
ME709284
-
-
-
-
3,4-Dimethyl-5-pentyl-2-furanpropanoic acid
-
ME709356
-
-
-
-
3,4-Methylenesebacic acid
-
ME709223
-
-
-
-
3-(5-Hydroxy-2,2-dimethyl-2H-chromen-6-yl)-1-pheny...
-
ME709387
-
-
-
-
3,6,9-Trimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octah...
-
ME709394
-
-
-
-
3,6-dibenzyl-1,2-dihydro-1,2,4,5-tetraazine
-
ME709307
-
-
-
-
3,8,9-trihydroxy-10-propyl-3,4,5,8,9,10-hexahydro-...
-
ME709109
-
-
-
-
3-Acetyl-6-hydroxy-4a,5-dimethyl-4a,5,6,7,8,8a-hex...
-
ME708968
-
-
-
-
3-Allylcyclohexene
-
ME709309
-
-
-
-
3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-di...
-
ME709403
-
-
-
-
3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8...
-
ME709020
-
-
-
-
3b-Hydroxy-5-cholenoic acid
3beta-Hydroxy-5-cholenoic acid
ME708981
-
-
-
-
3-Dimethylallyl-4-hydroxymandelic acid
-
ME709100
-
-
-
-
(3E)-3-propylidenephthalide
-
ME709147
-
-
-
-
(3E)-4-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-y...
-
ME709211
-
-
-
-
3-Hydroxynonanoic acid
-
ME709265
-
-
-
-
3-Hydroxytetradecanedioic acid
3-Hydroxy-tetradecanedioic acid
ME709324
-
-
-
-
3-Hydroxytridecanoic acid
-
ME709175
-
-
-
-
3-Indoleacetamide
1H-Indole-3-acetamide
ME709171
-
-
-
-
3-Methylbutanoic acid
Isovaleric acid
ME709294
-
-
-
-
3-Oxocholic acid
3-Dehydrocholic acid
ME709235
-
-
-
-
3-oxoindane-1-carboxylic acid
-
ME708963
-
-
-
-
3-oxolauric acid
-
ME709208
-
-
-
-
3-Oxooctanoic acid
-
ME709034
-
-
-
-
3-Tropanol
-
ME708970
-
-
-
-
(3Z)-Hex-3-enyl isobutyrate
-
ME709039
-
-
-
-
4-(1,3-Benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxy...
-
ME709222
-
-
-
-
4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
-
ME709381
-
-
-
-
4-[(2-Isopropyl-5-methylcyclohexyl)oxy]-4-oxobutan...
-
ME709244
-
-
-
-
4,9-dimethyldodeca-2,4,6,8,10-pentaenedial
-
ME708949
-
-
-
-
4-Deoxy-5-C-(3,5-di-sec-butyl-1-cyclopenten-1-yl)p...
-
ME709353
-
-
-
-
(4E)-2-Amino-3-oxo-4-nonenoic acid
-
ME709302
-
-
-
-
(4E)-2-Amino-3-oxo-4-undecenoic acid
-
ME709061
-
-
-
-
4-Ethylguaiacol
-
ME709091
-
-
-
-
4-Hydroxy-3,4a,5-trimethyl-4a,5,6,7,8,8a,9,9a-octa...
-
ME709337
-
-
-
-
4-Hydroxybenzotriazole
-
ME709080
-
-
-
-
4-Hydroxynonenal
4-Hydroxynonenal
ME709250
-
-
-
-
4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxy...
-
ME709167
-
-
-
-
4-Methyleneglutamine
4-Methylene-glutamine
ME709004
-
-
-
-
4-Oxocyclohexanecarboxylic acid
-
ME709332
-
-
-
-
4-oxododecanedioic acid
-
ME709283
-
-
-
-
(4R)-5-Hydroxy-L-leucine
-
ME709173
-
-
-
-
(4S)-4-Hydroxy-4-methyltetrahydro-2H-pyran-2-one
-
ME709086
-
-
-
-
(4S,5R,8S,9R,12R,13R)-1,5,9-Trimethyl-11,14,15-tri...
-
ME709350
-
-
-
-
4-Vinylcatechol
-
ME709136
-
-
-
-
4-Vinylcyclohexene
-
ME709364
-
-
-
-
5-(4-Methoxyphenyl)-2-methyl-1-penten-3-one
-
ME709258
-
-
-
-
5-[(5-Hydroxytetrahydro-2-furanyl)methyl]-1,3-benz...
-
ME709179
-
-
-
-
5,8,12-Trihydroxy-2-oxododecanoic acid
-
ME709028
-
-
-
-
5-Benzyldihydro-2(3H)-furanone
-
ME709131
-
-
-
-
5-Butyloxazole
-
ME709316
-
-
-
-
5-Hydroxy-2-furoic acid
5-Hydroxy-2-furoic acid
ME709071
-
-
-
-
5-Hydroxy-4-methoxy-6-(2-phenylethyl)-5,6-dihydro-...
-
ME709296
-
-
-
-
5-Hydroxy-6-methyl-5,6-dihydro-2H-pyran-2-one
-
ME709144
-
-
-
-
5-Methyl-2-octyl-3(2H)-furanone
-
ME708917
-
-
-
-
5-Phenylvaleric acid
5-Phenylvaleric acid
ME709003
-
-
-
-
(5S)-5-hydroxy-1,7-diphenylheptan-3-one
-
ME709029
-
-
-
-
6-[(1E)-3-Hydroxy-1-buten-1-yl]-1,5,5-trimethyl-7-...
-
ME709345
-
-
-
-
6-[(1Z)-1-Propen-1-yl]-2,3,4,5-tetrahydropyridine
-
ME709101
-
-
-
-
6-Hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-4a,5,6,7...
-
ME708936
-
-
-
-
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid
-
ME709078
-
-
-
-
6-Methyl-6-(5-methyl-furan-2-yl)-hept-3-en-2-one
-
ME709055
-
-
-
-
(6S)-2,6-Anhydro-6-[(1S)-2-isopropyl-5-methylcyclo...
-
ME709384
-
-
-
-
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,...
-
ME708934
-
-
-
-
7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benz...
-
ME709192
-
-
-
-
7-hydroxy-1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,...
-
ME708933
-
-
-
-
7-Methyl-2,6,9,12-tetraoxahexadecane
-
ME709388
-
-
-
-
7-Octene-3,5-diyn-1-ol
-
ME709205
-
-
-
-
7-Oxoheptanoic acid
-
ME709344
-
-
-
-
8-Amino-7-oxononanoic acid
8-Amino-7-oxononanoic acid
ME709274
-
-
-
-
8-Azabicyclo[3.2.1]octane-1,2,4-triol
-
ME708975
-
-
-
-
8-Azabicyclo[3.2.1]octane-1,2,7-triol
-
ME709195
-
-
-
-
(8E)-10-Hydroxy-8-decenoic acid
-
ME709386
-
-
-
-
9,10-Dihydrokadsurenone
-
ME709277
-
-
-
-
9,10-Dihydroxy-11-(3-pentyl-2-oxiranyl)undecanoic ...
-
ME709178
-
-
-
-
9-Anthroic acid
-
ME708904
-
-
-
-
9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1...
-
ME709176
-
-
-
-
9-Oxononanoic acid
9-Oxo-nonanoic acid
ME709245
-
-
-
-
Aethusin
-
ME709261
-
-
-
-
ala-ile
Ala-Ile
ME709224
-
-
-
-
(+)-Allopumiliotoxin 267A
-
ME709401
-
-
-
-
Allylcyclohexane
-
ME709220
-
-
-
-
.alpha.-Apocholic acid
-
ME709058
-
-
-
-
Alvameline
-
ME709087
-
-
-
-
Arnicolide A
-
ME709281
-
-
-
-
aromadendrin
Aromadendrin
ME709096
-
-
-
-
Asarone
-
ME709361
-
-
-
-
ascopyrone M
-
ME708972
-
-
-
-
Atagabalin
-
ME709117
-
-
-
-
Bemegride
-
ME708942
-
-
-
-
Benzaldehyde
Benzaldehyde
ME709305
-
-
-
-
Bis(8-methyl-8-azabicyclo[3.2.1]oct-3-yl) (1S,4S)-...
-
ME708999
-
-
-
-
Brassylic acid
Tridecanedioic acid
ME709335
-
-
-
-
butoctamide
-
ME709113
-
-
-
-
Bz-Arg-OEt
Bz-Arg-OEt
ME709312
-
-
-
-
C8-HSL
-
ME709127
-
-
-
-
(+/-)-Camphoric acid
-
ME709191
-
-
-
-
Capsi-amide
Capsiamide
ME709139
-
-
-
-
capuride
-
ME709053
-
-
-
-
Carbazole
-
ME709042
-
-
-
-
carglumic acid
Carglumic acid
ME709311
-
-
-
-
Cervonoyl ethanolamide
Dihomo-gamma-linolenoyl-EA
ME709103
-
-
-
-
Chromone
-
ME709056
-
-
-
-
cis-acetylacrylic acid
-
ME709198
-
-
-
-
CYCLO(-SER-TYR)
Cyclo(Ser-Tyr)
ME709000
-
-
-
-
Cyprodenate
-
ME708913
-
-
-
-
cystine
Cystine
ME709102
-
-
-
-
cystophorene
-
ME709282
-
-
-
-
DEHYDROCOSTUS LACTONE
Dehydrocostus lactone
ME709336
-
-
-
-
Diethylene glycol
Diethylene glycol
ME708989
-
-
-
-
Diisopropyl phthalate
-
ME709018
-
-
-
-
Dimethyl octanediimidate
-
ME709379
-
-
-
-
Dipropylene glycol dimethyl ether
-
ME708900
-
-
-
-
D-Lactose monohydrate
Lactose
ME708992
-
-
-
-
DL-Homoserine
Homoserine
ME708974
-
-
-
-
d-Valerolactam
-
ME709089
-
-
-
-
(E)-2-Butenyl-4-methyl-threonine
2-Butenyl-4-methylthreonine
ME709314
-
-
-
-
ENU
-
ME709156
-
-
-
-
Ethyl 2,4-dioxohexanoate
-
ME709378
-
-
-
-
Ethyl 3-methyl-3-(p-tolyl)glycidate
-
ME708938
-
-
-
-
Ethyl 5-oxotetrahydro-2-furancarboxylate
-
ME709233
-
-
-
-
Ethyl caproate
-
ME709340
-
-
-
-
Ethyl furfurylacetate
-
ME709126
-
-
-
-
Ethyl N-[(2-isopropyl-5-methylcyclohexyl)carbonyl]...
-
ME709248
-
-
-
-
gepefrine
-
ME709142
-
-
-
-
Gingerdione
-
ME709358
-
-
-
-
glu-leu
Glu-Leu
ME709033
-
-
-
-
glu-tyr
Glu-Tyr
ME709092
-
-
-
-
Glycyl-4-hydroxyproline
-
ME709240
-
-
-
-
Gly-Ile
Gly-Ile
ME709406
-
-
-
-
Golotimod
-
ME709360
-
-
-
-
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentan...
-
ME709064
-
-
-
-
Hexanal
Caproaldehyde
ME709241
-
-
-
-
hexapropymate
-
ME709204
-
-
-
-
Homo-L-arginine
Homoarginine
ME709162
-
-
-
-
Ichthyotherol
-
ME709067
-
-
-
-
Imagabalin
-
ME709065
-
-
-
-
Lauramide
-
ME709016
-
-
-
-
L-decyline
-
ME709286
-
-
-
-
Leu-pro
Leu-Pro
ME709306
-
-
-
-
Levalbuterol
-
ME709310
-
-
-
-
L-gamma-Glutamyl-L-leucine
gamma-Glutamylleucine
ME709239
-
-
-
-
l-Histidinal
Histidinal
ME708906
-
-
-
-
Linoleamide
Linoleamide
ME708941
-
-
-
-
LQ1825000
-
ME709046
-
-
-
-
LU3453000
-
ME709119
-
-
-
-
lysophosphatidylethanolamine (22:6(4Z,7Z,10Z,13Z,1...
-
ME709251
-
-
-
-
MDPV
-
ME709238
-
-
-
-
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2...
-
ME709088
-
-
-
-
Methyl alpha-aspartylphenylalaninate
-
ME709130
-
-
-
-
Methyl undec-10-enoate
-
ME709093
-
-
-
-
MFCD00016472
-
ME709125
-
-
-
-
MFCD00037215
-
ME709155
-
-
-
-
MFCD00065806
-
ME709197
-
-
-
-
MFCD00070502
-
ME709024
-
-
-
-
MFCD00130070
-
ME709174
-
-
-
-
MFCD01111382
-
ME709137
-
-
-
-
MFCD08277025
-
ME709349
-
-
-
-
MFCD15144952
-
ME709122
-
-
-
-
MI5550000
-
ME709221
-
-
-
-
miglustat
-
ME708983
-
-
-
-
Mitraphylline
-
ME709253
-
-
-
-
ML-236C
ML 236C
ME709231
-
-
-
-
Monoethyl phthalate
Monoethyl phthalate
ME709369
-
-
-
-
muramic acid
Muramic acid
ME709236
-
-
-
-
Muscimol
Muscimol
ME709111
-
-
-
-
MX5800000
-
ME709229
-
-
-
-
N~1~-(5-Aminopentyl)-N~2~-(1H-indol-3-ylacetyl)-L-...
-
ME709342
-
-
-
-
N-[1-Carboxy-3-(methylsulfinyl)propyl]glutamine
-
ME709049
-
-
-
-
N-[(2S)-2-Hydroxypropanoyl]-L-leucine
-
ME709246
-
-
-
-
N-(3-acetamidopropyl)pyrrolidin-2-one
Acisoga
ME709185
-
-
-
-
N4-Acetylcytidine
N4-Acetylcytidine
ME709181
-
-
-
-
N6-Acetyl-L-lysine
N6-Acetyllysine
ME709188
-
-
-
-
N-Acetylimidoquinone
-
ME709383
-
-
-
-
N-Formyl-L-glutamic acid
-
ME709051
-
-
-
-
NJ5000000
-
ME709132
-
-
-
-
N-lauroylglycine
NAGly 12:0
ME709273
-
-
-
-
N-Methylglutamate
N-Methyl-glutamic acid
ME709327
-
-
-
-
N,N-Bis(2-hydroxyethyl)dodecanamide
Lauroyl diethanolamide
ME709190
-
-
-
-
N,N'-Dicyclohexylurea
-
ME709099
-
-
-
-
N,N-Dihydroxy-L-tryptophan
-
ME709150
-
-
-
-
N,N-dimethylarginine
Dimethylarginine
ME709124
-
-
-
-
N,N'-Diphenylguanidine
-
ME709135
-
-
-
-
N-Nonanoylglycine
N-Nonanoylglycine
ME708928
-
-
-
-
Norophthalmic acid
Norophthalmic acid
ME709158
-
-
-
-
NP-000124
-
ME709293
-
-
-
-
NP-000615
-
ME709066
-
-
-
-
NP-000919
-
ME709348
-
-
-
-
NP-001445
-
ME709017
-
-
-
-
NP-002322
-
ME709114
-
-
-
-
NP-002855
-
ME709276
-
-
-
-
NP-003399
-
ME709157
-
-
-
-
NP-003459
-
ME709278
-
-
-
-
NP-003672
-
ME709035
-
-
-
-
NP-005146
-
ME709317
-
-
-
-
NP-006862
-
ME709256
-
-
-
-
NP-008993
-
ME709128
-
-
-
-
NP-011548
-
ME708929
-
-
-
-
NP-014175
-
ME709203
-
-
-
-
NP-014287
-
ME709097
-
-
-
-
NP-018661
-
ME709395
-
-
-
-
NP-018716
-
ME709154
-
-
-
-
NP-019360
-
ME709389
-
-
-
-
NP-020214
-
ME709063
-
-
-
-
NP-020521
-
ME709077
-
-
-
-
NP-021844
-
ME708976
-
-
-
-
N-pentylpantothenamide
-
ME709367
-
-
-
-
N(tau)-Methyl-L-histidine
-
ME709217
-
-
-
-
N-(tert-Butoxycarbonyl)-L-leucine
-
ME709186
-
-
-
-
N-Tridecanoylglycine
-
ME709279
-
-
-
-
N-Undecanoylglycine
N-Undecanoylglycine
ME708940
-
-
-
-
nylon cyclic dimer
-
ME709165
-
-
-
-
octadec-9-ynoic acid
-
ME708939
-
-
-
-
Orcinol
Orcinol
ME709237
-
-
-
-
Palmitic Acid
Palmitic acid
ME709031
-
-
-
-
Panthenyl ethyl ether
-
ME709143
-
-
-
-
PEG-4
-
ME708971
-
-
-
-
PENICILLIC ACID
-
ME709402
-
-
-
-
Pentahomoserine
-
ME708902
-
-
-
-
Phenol, 2-(3,7-dimethylocta-2,6-dienyl)-
-
ME709271
-
-
-
-
Phenylisocyanate
-
ME709320
-
-
-
-
p-Hydroxybenzalacetone
-
ME709026
-
-
-
-
piperidinecarboxylic acid
-
ME709304
-
-
-
-
Pivagabine
Pivagabine
ME708899
-
-
-
-
p-menth-3-ene
-
ME709354
-
-
-
-
(+)-podocarpic acid
Podocarpic acid
ME709270
-
-
-
-
Precocene II
Precocene II
ME708967
-
-
-
-
pro-asn
Pro-Asn
ME709272
-
-
-
-
Pseudoconhydrine
-
ME709398
-
-
-
-
Pseudomonas quinolone signal
-
ME709365
-
-
-
-
Pumiliotoxin 251D
-
ME709140
-
-
-
-
Pyrone
-
ME709199
-
-
-
-
QS4476500
-
ME708921
-
-
-
-
(R)-4''-methoxydalbergione
-
ME709374
-
-
-
-
Ricinoleic Acid
Ricinoleic acid
ME709252
-
-
-
-
Salidroside
4-Hydroxyphenyl-2-ethylglucopyranoside
ME709362
-
-
-
-
(S)-(+)-allantoin
Allantoin
ME709118
-
-
-
-
S-Allyl-L-cysteine
S-Allylcysteine
ME709177
-
-
-
-
SL7524000
-
ME709014
-
-
-
-
Styrene
Styrene
ME709232
-
-
-
-
Succinimide
Succinimide
ME709075
-
-
-
-
Tasimelteon
-
ME709263
-
-
-
-
testololactone
-
ME709328
-
-
-
-
Tetraacetylethylenediamine
Tetraacetylethylenediamine
ME709094
-
-
-
-
Tetramethylurea
-
ME709005
-
-
-
-
Thiorphan
Thiorphan
ME709393
-
-
-
-
THREO-SPHINGOSINE, (-)-
-
ME709200
-
-
-
-
TO0127900
-
ME709325
-
-
-
-
Traumatic Acid
Traumatic acid
ME709068
-
-
-
-
Traumatin
Traumatin
ME709006
-
-
-
-
Triethylamine
Triethylamine
ME708982
-
-
-
-
undecenal
-
ME709193
-
-
-
-
UNII:596C064IG4
-
ME709262
-
-
-
-
Valine
Valine
ME708903
-
-
-
-
val-phe
Val-Phe
ME709228
-
-
-
-
Valproic acid
Valproic acid
ME709168
-
-
-
-
Vanillin
Vanillin
ME709376
-
-
-
-
XT2570000
-
ME709260
-
-
-
-
Analysis: Reversed phase NEGATIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
2-Oxoglutaric acid
2-Oxoglutaric acid
ME709440
51
C00026
-
-
3-Hydroxybenzyl alcohol
3-Hydroxybenzyl alcohol
ME709581
102
C03351
-
-
5-Aminovaleric acid
5-Aminopentanoic acid
ME709424
138
C00431
-
-
Adipic acid
Adipic acid
ME709421
196
C06104
-
-
Citric acid
Citric acid
ME709416
311
C00158
-
-
Salicylic acid
Salicylic acid
ME709462
338
C00805
-
-
Pimelic acid
Pimelic acid
ME709474
385
C02656
-
-
.alpha.-Aminoadipic acid
alpha-Aminoadipic acid
ME709549
469
-
-
-
DL-Lactic Acid
-
ME709418
612
C01432
-
-
Glutaric acid
Glutaric acid
ME709460
743
C00489
-
-
Itaconic acid
Itaconic acid
ME709438
811
C00490
-
-
DL-Lysine
Lysine
ME709483
866
C16440
-
-
Palmitic acid
Palmitic acid
ME709458
985
-
-
-
Pyruvic acid
Pyruvic acid
ME709444
1060
C00022
-
-
Taurine
Taurine
ME709476
1123
C00245
-
-
2-Hydroxymyristic acid
2-Hydroxymyristic acid
ME709531
1563
-
-
-
Aspirin
Aspirin
ME709518
2244
C01405
-
-
Gabapentin
Gabapentin
ME709572
3446
-
-
-
Hydrochlorothiazide
Hydrochlorothiazide
ME709408
3639
-
-
-
3-Phenyllactic acid
Phenyllactic acid
ME709532
3848
C05607
-
-
Lauric acid
Lauric acid
ME709489
3893
C02679
-
-
4-Chlorophenol
4-Chlorophenol
ME709486
4684
-
-
-
4-Phenolsulfonic acid
-
ME709420
4765
C12849
-
-
n-Propyl GalIate
-
ME709539
4947
C11155
-
-
Saccharin
Saccharin
ME709435
5143
C12284
-
-
Sebacic acid
Sebacic acid
ME709534
5192
C08277
-
-
L-Dopa
DOPA
ME709523
6047
C00355
-
-
L-Tyrosine
Tyrosine
ME709414
6057
C00082
-
-
L-(-)-methionine
Methionine
ME709422
6137
C00073
-
-
L-Phenylalanine
Phenylalanine
ME709411
6140
C00079
-
-
L-(-)-Asparagine
Asparagine
ME709513
6267
C00152
-
-
D-PANTOTHENIC ACID
Pantothenic acid
ME709427
6613
C00864
-
-
D-Glucono-delta-lactone
-
ME709436
7027
C00198
-
-
Monobutyl phthalate
Monobutylphthalate
ME709470
8575
-
-
-
D-(+)-Tryptophan
D-Tryptophan
ME709410
9060
C00525
-
-
DL-4-Hydroxyphenyllactic acid
Hydroxyphenyllactic acid
ME709447
9378
C03672
-
-
Glycocholic acid
Glycocholic acid
ME709510
10140
C01921
-
-
Methylsuccinic acid
Methylsuccinic acid
ME709459
10349
-
-
-
Suberic acid
Suberic acid
ME709567
10457
C08278
-
-
Levulinic acid
Levulinic acid
ME709452
11579
-
-
-
Phenylglyoxylic acid
Phenylglyoxylic acid
ME709540
11915
C02137
-
-
3-Methylglutarate
-
ME709528
12284
-
-
-
Pyrrole-2-carboxylic acid
Pyrrole-2-carboxylic acid
ME709557
12473
C05942
-
-
Dodecanedioic acid
Dodecanedioic acid
ME709515
12736
C02678
-
-
3,5-Dimethoxybenzoic acid
-
ME709555
14332
-
-
-
6-Hydroxycaproic acid
6-Hydroxycaproic acid
ME709451
14490
C06103
-
-
Xylenesulfonate
-
ME709439
14756
-
-
-
3,3-Dimethylglutaric acid
-
ME709577
20984
-
-
-
Myrmicacin
-
ME709545
26612
-
-
-
Ethyl myristate
Ethyl tetradecanoate
ME709428
31283
-
-
-
2-Butoxyacetic acid
-
ME709473
41958
-
-
-
Vanillyl alcohol
4-Hydroxy-3-methoxybenzenemethanol
ME709519
62348
C06317
-
-
Phenylacetylglycine
Phenylacetylglycine
ME709432
68144
C05598
-
-
3,4-Dihydroxyphenylglycol
3,4-Dihydroxyphenylglycol
ME709565
91528
C05576
-
-
dl-3-Indolelactic acid
Indolelactic acid
ME709491
92904
C02043
-
-
Hydroxycaproic acid
Hydroxycaproic acid
ME709487
99824
-
-
-
L-(+)-Lactic acid
Lactic acid
ME709409
107689
C00186
-
-
3-Hydroxyvaleric acid
3-Hydroxyvaleric acid
ME709429
107802
-
-
-
Cholic acid
Cholic acid
ME709448
221493
C00695
-
-
N-Acetylvaline
N-Acetylvaline
ME709434
227752
-
-
-
N-Acetyl-DL-norvaline
-
ME709426
306106
-
-
-
2-(Acetylamino)hexanoic acid
-
ME709541
306142
-
-
-
Taurochenodeoxycholic acid
Taurochenodeoxycholic acid
ME709467
387316
-
-
-
(2R)-2,3-Dihydroxypropanoic acid
Glyceric acid
ME709480
439194
C00258
-
-
L-(+)-Tartaric acid
Tartaric acid
ME709500
444305
-
-
-
Tretinoin
Retinoic acid
ME709450
444795
C00777
-
-
Docosahexaenoic acid
Docosahexaenoic acid
ME709433
445580
-
-
-
Crotonic acid
Crotonic acid
ME709547
637090
C01771
-
-
Prostaglandin B1
PGB1
ME709442
5280388
C00959
-
-
Prostaglandin A3
PGA3
ME709445
5283112
-
-
-
12-Epileukotriene B4
12-epi-LTB4
ME709544
5283130
-
-
-
Pinolenic acid
Pinolenic acid
ME709463
5312495
-
-
-
10-HDA
-
ME709564
5312738
-
-
-
L-Threonic acid
Threonic acid
ME709449
5460407
C01620
-
-
all-cis-4,7,10,13,16-Docosapentaenoic acid
-
ME709495
6441454
-
-
-
MFCD03411993
-
ME709419
9548881
-
-
-
(+/-)12(13)-DiHOME
12,13-DiHOME
ME709464
10236635
-
-
-
12,13-DiHOME
12,13-DiHOME
ME709551
10236635
-
-
-
1,7-Bis(4-hydroxyphenyl)-3,5-heptanediol
-
ME709538
14427394
-
-
-
13(S)-HOTrE
13S-HOTrE
ME709530
16061072
-
-
-
2-Hydroxy-4-(4-hydroxyphenyl)butanoic acid
-
ME709508
17760167
-
-
-
2-(6-Hydroxyhexyl)-3-methylenesuccinic acid
-
ME709511
23872059
-
-
-
(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid
-
ME709441
24066906
-
-
-
10,16-Dihydroxyhexadecanoic acid
-
ME709546
-
-
-
-
10-oxo-8-decenoic acid
-
ME709561
-
-
-
-
10-oxocapric acid
-
ME709454
-
-
-
-
(±)12(13)-DiHOME
12,13-DiHOME
ME709479
-
-
-
-
13,14-Dihydro-15-keto Prostaglandin J2
13,14-Dihydro-15-keto-PGJ2
ME709471
-
-
-
-
13-oxotrideca-9,11-dienoic acid
-
ME709575
-
-
-
-
1,5-Anhydro-D-fructose
-
ME709494
-
-
-
-
2,6-Dideoxy-3-C-methyl-beta-L-ribo-hexopyranose
-
ME709482
-
-
-
-
2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose
-
ME709481
-
-
-
-
2-(acetylamino)-3-(1H-indol-3-yl)propanoic acid
-
ME709574
-
-
-
-
2-Amino-9,10-epoxy-8-oxodecanoic acid
2-Amino-9,10-epoxy-8-oxodecanoic acid
ME709526
-
-
-
-
2-Ammonio-4-oxobutanoate
-
ME709490
-
-
-
-
2-Deoxyhexopyranose
-
ME709542
-
-
-
-
(2E)-decenoic acid
2-Decenoic acid
ME709521
-
-
-
-
2-Ethylglutaric acid
-
ME709559
-
-
-
-
2-Ethylhexyl sulfate
-
ME709512
-
-
-
-
2-Furoic acid
2-Furoic acid
ME709536
-
C01546
-
-
2-Hydroxy-4-oxopentanoic acid
-
ME709466
-
-
-
-
2-oxohex-4-enoic acid
-
ME709453
-
-
-
-
2-Propylsuccinic acid
-
ME709533
-
-
-
-
(2S)-3-Hydroxy-1,2-propanediyl dibutanoate
-
ME709553
-
-
-
-
(2Z)-2-Nonenoic acid
-
ME709430
-
-
-
-
3,4-Methylenesebacic acid
-
ME709568
-
-
-
-
(3E)-3-Octenedioic acid
-
ME709496
-
-
-
-
3-Hydroxy-3-carboxymethyl-adipic acid
-
ME709552
-
-
-
-
3-Hydroxydodecanedioic acid
3-Hydroxy-dodecanedioic acid
ME709509
-
-
-
-
3-Hydroxyheptanoic acid
-
ME709504
-
-
-
-
3-Hydroxynonanoic acid
-
ME709520
-
-
-
-
3-Hydroxysebacic acid
3-Hydroxysebacic acid
ME709537
-
-
-
-
3-Hydroxysuberic acid
3-Hydroxysuberic acid
ME709507
-
-
-
-
3-Hydroxytetradecanedioic acid
3-Hydroxy-tetradecanedioic acid
ME709492
-
-
-
-
3-Hydroxytridecanoic acid
-
ME709570
-
-
-
-
3-Oxooctanoic acid
-
ME709502
-
-
-
-
3-Oxotetradecanoic acid
3-Oxotetradecanoic acid
ME709560
-
-
-
-
4,5-dioxovaleric acid
-
ME709543
-
-
-
-
4-(5-Hydroxy-2-methyl-2-azabicyclo[2.2.2]oct-5-yl)...
-
ME709456
-
-
-
-
4-Hydroxy-2-oxoheptanedioic acid
4-Hydroxy-2-oxo-heptanedioic acid
ME709457
-
-
-
-
4-(Hydroxymethyl)benzenesulfonic acid
-
ME709417
-
-
-
-
4-Hydroxynonenal
4-Hydroxynonenal
ME709503
-
-
-
-
5-(1,2-Dihydroxy-2-propanyl)-2-methyl-1,3-cyclohex...
-
ME709578
-
-
-
-
5-Acetamidopentanoic acid
5-Acetamidovaleric acid
ME709582
-
-
-
-
(5E,8Z,11E,14Z)-12-Hydroxy-5,8,11,14-icosatetraeno...
-
ME709475
-
-
-
-
5-Ethyl-4-hydroxy-3(2H)-furanone
-
ME709576
-
-
-
-
(5Z,8Z)-5,8-Tetradecadienoic acid
-
ME709477
-
-
-
-
6-Deoxy-D-arabino-hexos-2-ulose
-
ME709488
-
-
-
-
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid
-
ME709556
-
-
-
-
6-Oxohexanoic acid
-
ME709412
-
-
-
-
7-Oxoheptanoic acid
-
ME709550
-
-
-
-
7Z,10Z-Hexadecadienoic acid
7Z,10Z-Hexadecadienoic acid
ME709554
-
-
-
-
(8E)-10-Hydroxy-8-decenoic acid
-
ME709505
-
-
-
-
8-Hydroxy-5,6-octadienoic acid
-
ME709485
-
-
-
-
8-Iso-15-keto-prostaglandin-F2ß
-
ME709566
-
-
-
-
(±)9(10)-DiHOME
9,10-DiHOME
ME709506
-
-
-
-
9,10-Dihydroxystearic acid
9,10-Dihydroxystearic acid
ME709478
-
-
-
-
(±)9-HpODE
9S-HpODE
ME709527
-
-
-
-
9-Hydroxy-10-undecenoic acid
(S)-9-Hydroxy-10-undecenoic acid
ME709571
-
-
-
-
9-Oxononanoic acid
9-Oxo-nonanoic acid
ME709497
-
-
-
-
Agrocybin
-
ME709413
-
-
-
-
ALA-GLU
Ala-Glu
ME709548
-
-
-
-
cis-5,8,11,14,17-Eicosapentaenoic acid
EPA
ME709499
-
-
-
-
Dambonitol
-
ME709525
-
-
-
-
Deoxycholic Acid
Deoxycholic acid
ME709493
-
-
-
-
Diethyl (2R,3R)-2-hydroxy-3-methylsuccinate
-
ME709501
-
-
-
-
DL-a-Methoxyphenylacetic acid
-
ME709579
-
-
-
-
DL-Histidine
Histidine
ME709498
-
-
-
-
DL-ß-Leucine
Leucine
ME709415
-
-
-
-
DL-TYROSINE
Tyrosine
ME709425
-
-
-
-
Dodecenoic acid
Dodecenoic acid
ME709472
-
-
-
-
Ethyl lactate
-
ME709469
-
-
-
-
Gingerdione
-
ME709468
-
-
-
-
Hexose
Hexose
ME709431
-
-
-
-
Hydroxytyrosol
-
ME709563
-
-
-
-
IpA
-
ME709461
-
-
-
-
?-Linolenic Acid
Octadecatrienoic acid
ME709437
-
-
-
-
Lysophosphatidylinositol
-
ME709423
-
-
-
-
Methyl 3-hydroxyhexanoate
-
ME709569
-
-
-
-
Myristoleic acid
Myristoleic acid
ME709484
-
-
-
-
N-[(2S)-2-Hydroxypropanoyl]-L-leucine
-
ME709455
-
-
-
-
N-[(3E)-3-Heptenoyl]glycine
-
ME709522
-
-
-
-
N-[(3E)-3-Nonenoyl]glycine
-
ME709446
-
-
-
-
Nonanal
Pelargonaldehyde
ME709529
-
-
-
-
NP-008309
-
ME709562
-
-
-
-
NP-011548
-
ME709465
-
-
-
-
NP-018716
-
ME709580
-
-
-
-
NP-020205
-
ME709517
-
-
-
-
NP-021797
-
ME709524
-
-
-
-
N-(tert-Butoxycarbonyl)-L-leucine
-
ME709558
-
-
-
-
octenedioic acid
Octenedioic acid
ME709573
-
-
-
-
Palmitoleic Acid
Palmitoleic acid
ME709516
-
-
-
-
Sorbitan, monododecanoate
-
ME709535
-
-
-
-
Traumatic Acid
Traumatic acid
ME709514
-
-
-
-
Vanillin
Vanillin
ME709443
-
-
-
-
Analysis: HILIC POSITIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
4-Hydroxybenzaldehyde
4-Hydroxybenzaldehyde
ME709863
126
C00633
-
-
Hippuric acid
Hippuric acid
ME709833
464
C01586
-
-
Creatine
Creatine
ME709617
586
C00300
-
-
Creatinine
Creatinine
ME709583
588
C00791
-
-
Cytosine
Cytosine
ME709598
597
C00380
-
-
N,N-Dimethylglycine
Dimethylglycine
ME709788
673
C01026
-
-
5,6-Dimethylbenzimidazole
Dimethylbenzimidazole
ME709906
675
C03114
-
-
DL-Glutamine
Glutamine
ME709795
738
C00303
-
-
Histamine
Histamine
ME709832
774
C00388
-
-
Pipecolic acid
Pipecolic acid
ME709814
849
-
-
-
Nicotinamide
Niacinamide
ME709786
936
C00153
-
-
N,N-Dimethylaniline
N,N-Dimethylaniline
ME709696
949
C02846
-
-
Phthalic acid
Phthalic acid
ME709684
1017
C01606
-
-
Putrescine
Putrescine
ME709875
1045
C02896
-
-
DL-Tryptophan
Tryptophan
ME709594
1148
C00806
-
-
N6-Me-Adenosine
N6-Methyladenosine
ME709895
1869
-
-
-
Alfuzosin
Alfuzosin
ME709769
2092
-
-
-
ARECOLINE
Arecoline
ME709666
2230
C10129
-
-
Bisphenol A diglycidyl ether
-
ME709701
2286
C14348
-
-
Benzyl butyl phthalate
Benzyl butyl phthalate
ME709675
2347
C14211
-
-
Caffeine
Caffeine
ME709821
2519
C07481
-
-
carisoprodol
Carisoprodol
ME709865
2576
C07927
-
-
Dibutyl phthalate
Dibutyl phthalate
ME709736
3026
-
-
-
ethambutol
Ethambutol
ME709881
3279
C06984
-
-
etilefrine
Etilefrine
ME709841
3306
-
-
-
Gabapentin
Gabapentin
ME709647
3446
-
-
-
Ketamine
Ketamine
ME709753
3821
-
-
-
Panthenol
Pantothenol
ME709884
4678
-
-
-
Penbutolol
Penbutolol
ME709725
4724
-
-
-
PHENYLBUTYRIC ACID
Phenylbutyric acid
ME709748
4775
-
-
-
Serotonin
Serotonin
ME709847
5202
C00780
-
-
Tranexamic acid
Tranexamic acid
ME709773
5526
-
-
-
D-(+)-Glucose
Glucose
ME709673
5793
C00293
-
-
N-Nitrosodiethylamine
N-Nitrosodiethylamine
ME709856
5921
C14422
-
-
L-Tyrosine
Tyrosine
ME709624
6057
C00082
-
-
L-(-)-Methionine
Methionine
ME709610
6137
C00073
-
-
L-Phenylalanine
Phenylalanine
ME709590
6140
C00079
-
-
Cytidine
Cytidine
ME709740
6175
C00475
-
-
L-Isoleucine
Isoleucine
ME709600
6306
C00407
-
-
Isobutyric acid
Isobutyric acid
ME709722
6590
C02632
-
-
D-PANTOTHENIC ACID
Pantothenic acid
ME709796
6613
C00864
-
-
N-Vinyl-2-pyrrolidone
-
ME709721
6917
C19548
-
-
Pulegone
Pulegone
ME709691
6988
-
-
-
2-Anisidine
-
ME709896
7000
-
-
-
6-Methylquinoline
6-Methylquinoline
ME709877
7059
-
-
-
L-Pyroglutamic acid
Pyroglutamic acid
ME709765
7405
C01879
-
-
cumidine
-
ME709845
7464
-
-
-
N,N-Diethylethanolamine
-
ME709784
7497
-
-
-
Triethanolamine
Triethanolamine
ME709706
7618
-
-
-
Dibenzylamine
-
ME709764
7656
-
-
-
Caprolactam
Epsilon-caprolactam
ME709621
7768
C06593
-
-
Bis(2-ethylhexyl) amine
-
ME709897
7791
-
-
-
Melamine
Melamine
ME709698
7955
C08737
-
-
Cyclohexylamine
Cyclohexylamine
ME709711
7965
C00571
-
-
Bis(2-ethylhexyl) phthalate
Bis(2-ethylhexyl)phthalate
ME709635
8343
-
-
-
Monobutyl phthalate
Monobutylphthalate
ME709908
8575
-
-
-
Triethylene glycol monobutyl ether
-
ME709778
8923
-
-
-
D-(+)-Proline
D-Proline
ME709612
8988
C00763
-
-
Hypoglycine A
-
ME709806
9081
-
-
-
epsilon-Caprolactone
-
ME709653
10401
-
-
-
6-Methoxyquinoline
6-Methoxyquinoline
ME709739
14860
-
-
-
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)pro...
-
ME709754
16386
-
-
-
1,5-Naphthalenediamine
1,5-Naphthalenediamine
ME709848
16720
C19463
-
-
PEG n6
-
ME709768
17472
-
-
-
4-Ethylbenzaldehyde
-
ME709732
20861
-
-
-
L-Norleucine
Norleucine
ME709593
21236
C01933
-
-
Triisopropanolamine
-
ME709601
24730
-
-
-
Diisodecyl phthalate
Diisodecyl phthalate
ME709857
33599
-
-
-
Adenosine
Adenosine
ME709899
60961
C00212
-
-
PEG n5
Pentaethylene glycol
ME709731
62551
-
-
-
5-Methylcytosine
5-Methylcytosine
ME709716
65040
C02376
-
-
Valerophenone
Valerophenone
ME709825
66093
-
-
-
Hordenine
Hordenine
ME709914
68313
C06199
-
-
N-Acetyl-L-leucine
N-Acetylleucine
ME709644
70912
C02710
-
-
2,2,6,6-Tetramethyl-4-piperidinol
-
ME709752
75471
-
-
-
1-Methylimidazoleacetic acid
-
ME709780
75810
C05828
-
-
PEG n10
-
ME709838
79689
-
-
-
PEG n12
-
ME709885
81248
-
-
-
PEG n11
-
ME709870
81260
-
-
-
PEG n13
-
ME709901
87168
-
-
-
Fenfuram
-
ME709826
90590
C18833
-
-
PPG n4
-
ME709852
91234
-
-
-
Irgafos 168
-
ME709654
91601
-
-
-
Dihydrothymine
Dihydrothymine
ME709854
93556
C00906
-
-
6-Methylnicotinamide
-
ME709629
96351
-
-
-
N8-Acetylspermidine
N8-Acetylspermidine
ME709787
123689
C01029
-
-
Tiglic acid
Tiglic acid
ME709741
125468
C08279
-
-
1,2,3,4-Tetramethyl-1,3-cyclopentadiene
-
ME709746
138163
-
-
-
L-Kynurenine
Kynurenine
ME709699
161166
C00328
-
-
Basic Violet 1
-
ME709911
164877
-
-
-
2-Oxindole
Indolin-2-one
ME709871
321710
C12312
-
-
4-Indolecarbaldehyde
Indole-4-carboxaldehyde
ME709810
333703
-
-
-
5-methyldeoxycytidine
5-Methyldeoxycytidine
ME709685
440055
C03592
-
-
Glucosamine
Glucosamine
ME709850
441477
C08349
-
-
(+)-syringaresinol
-
ME709835
443023
C10889
-
-
Prolylleucine
Pro-Leu
ME709750
444109
-
-
-
Piperine
Piperine
ME709688
638024
C03882
-
-
4-Methoxychalcone
-
ME709659
641819
-
-
-
Sorbic acid
Sorbic acid
ME709791
643460
-
-
-
Urocanic acid
Urocanic acid
ME709637
736715
C00785
-
-
6-(Methoxymethyl)-2-(2-methyl-1,3-thiazol-4-yl)pyr...
-
ME709913
2744811
-
-
-
Sedanolide
-
ME709804
5018391
-
-
-
Bilirubin
Bilirubin
ME709745
5280352
C00486
-
-
Prostaglandin E1
PGE1
ME709660
5280723
-
-
-
10-Nitrolinoleate
10-Nitrolinoleic acid
ME709803
5282259
C13800
-
-
Oleamide
Oleamide
ME709604
5283387
C19670
-
-
Oleoylethanolamide
Oleoyl-EA
ME709771
5283454
-
-
-
Monoolein
MG 18:1
ME709626
5283468
-
-
-
1-Linoleoyl glycerol
MG 18:2
ME709789
5283469
-
-
-
Pregabalin
Pregabalin
ME709710
5486971
-
-
-
Bis(4-ethylbenzylidene)sorbitol
-
ME709616
9866479
-
-
-
(+/-)12(13)-DiHOME
12,13-DiHOME
ME709625
10236635
-
-
-
9-Nitrooleate
9-Nitrooleic acid
ME709650
11645581
-
-
-
Pinolenic acid ethyl ester
-
ME709694
35027734
-
-
-
(4E)-3-Hydroxy-2,4-dimethyl-4-heptenamide
-
ME709872
51136348
-
-
-
2-(14,15-Epoxyeicosatrienoyl) glycerol
-
ME709672
53481916
-
-
-
2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahyd...
-
ME709628
57509504
-
-
-
(1R,4aS)-7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-9-...
-
ME709774
72550682
-
-
-
ADB-PINACA
-
ME709689
86280478
-
-
-
Bis(methylbenzylidene)sorbitol
-
ME709606
90474944
-
-
-
10-oxo-8-decenoic acid
-
ME709724
-
-
-
-
1,1,6-Trimethyl-1,2-dihydronaphthalene
-
ME709631
-
-
-
-
11-Aminoundecanoic acid
11-Aminoundecanoic acid
ME709642
-
-
-
-
(11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic...
-
ME709867
-
-
-
-
11-Nitro-1-undecene
-
ME709692
-
-
-
-
1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethyletha...
-
ME709658
-
-
-
-
1-(2-Furyl)-1-butanone
-
ME709671
-
-
-
-
12-oxo Phytodienoic Acid
-
ME709662
-
-
-
-
1,3,5-Heptatriene
-
ME709743
-
-
-
-
(±)13-HpODE
13-HpODE
ME709622
-
-
-
-
1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,...
-
ME709720
-
-
-
-
1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,1...
-
ME709634
-
-
-
-
1,4-dihydroxyheptadec-16-en-2-yl acetate
-
ME709638
-
-
-
-
15,16-DiHODE
15,16-DiHODE
ME709661
-
-
-
-
1,5,7-Trimethyltetralin
-
ME709781
-
-
-
-
17a-Methyl-androstan-3-hydroxyimine-17ß-ol
-
ME709749
-
-
-
-
1,7-Dihydroxy-12-methyl-13-vinyl-2,10-dioxatetracy...
-
ME709790
-
-
-
-
(1E)-N-Hydroxy-4-(methylsulfanyl)-1-butanimine
-
ME709737
-
-
-
-
1-Hexadecanoylpyrrolidine
-
ME709633
-
-
-
-
1-linoleoyl-sn-glycero-3-phosphoethanolamine
-
ME709802
-
-
-
-
(1R,4aS,7S,7aR)-1-Hydroxy-7-methyl-1,4a,5,6,7,7a-h...
-
ME709686
-
-
-
-
(1S)-1,5-Anhydro-1-benzyl-D-galactitol
-
ME709839
-
-
-
-
(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetra...
-
ME709668
-
-
-
-
2-(2-Furyl)piperidine
-
ME709763
-
-
-
-
2,2'-Iminodipropan-1-ol
-
ME709866
-
-
-
-
2,3-Dinor-8-epi-prostaglandin F2a
-
ME709703
-
-
-
-
2-(3-phenylpropyl)oxolane
-
ME709613
-
-
-
-
2,4,6-Octatriyn-1-ol
-
ME709805
-
-
-
-
2,4,9a-Trimethoxy-3,4a,5-trimethyl-2,4,4a,5,6,7,8,...
-
ME709681
-
-
-
-
2,6-Diamino-4-hexenoic acid
-
ME709907
-
-
-
-
2,6-di-tert-butyl-4-ethylphenol
-
ME709889
-
-
-
-
(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-y...
-
ME709816
-
-
-
-
2-Acetyl-4-methylpyridine
-
ME709756
-
-
-
-
2-Amino-4-[(3-aminopropyl)amino]butanoic acid
-
ME709705
-
-
-
-
2-Amino-9,10-epoxy-8-oxodecanoic acid
2-Amino-9,10-epoxy-8-oxodecanoic acid
ME709851
-
-
-
-
2-Butenedioic acid (2Z)-, dioctyl ester
-
ME709820
-
-
-
-
2-Butyl-5-ethyl-4-methyloxazole
-
ME709873
-
-
-
-
2-[(Carboxymethyl)amino]-7-octenoic acid
-
ME709869
-
-
-
-
2'-Deoxycytidine
Deoxycytidine
ME709595
-
-
-
-
2-(Diethoxymethyl)furan
-
ME709611
-
-
-
-
(2E,4E,7E)-2,4,7-Decatrienoic acid
-
ME709742
-
-
-
-
(2E,4Z)-Heptadienal
-
ME709707
-
-
-
-
(2E,4Z)-N-Isobutyl-2,4-decadienamide
-
ME709846
-
-
-
-
(2E,4Z)-N-Isobutyl-2,4-octadecadienamide
-
ME709690
-
-
-
-
(2E,6Z)-Nona-2,6-dienal
-
ME709818
-
-
-
-
2-Hexyl-5-methyl-3(2H)-furanone
-
ME709862
-
-
-
-
2-Isocapryloyl-3R-hydroxymethyl-gamma-butyrolacton...
-
ME709767
-
-
-
-
2-Mercaptoethanol
Mercaptoethanol
ME709880
-
-
-
-
2-Methylthiazolidine
2-Methylthiazolidine
ME709836
-
-
-
-
2-Propionyl-1,4,5,6-tetrahydropyridine
-
ME709677
-
-
-
-
2-Pyrrolidone
2-Pyrrolidinone
ME709894
-
-
-
-
(2R,3R,4S,5S,6R)-2-[(3Z)-hex-3-en-1-yloxy]-6-(hydr...
-
ME709667
-
-
-
-
(2S)-2-Amino-4-hexynoic acid
-
ME709860
-
-
-
-
(2S)-2-Amino-8-oxodecanoic acid
-
ME709630
-
-
-
-
(2Z,4Z,6Z)-2,4,6-Nonatrienal
-
ME709734
-
-
-
-
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine
-
ME709597
-
-
-
-
3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine
-
ME709797
-
-
-
-
3-(3,4-dihydroxyphenyl)propanoic acid
3,4-Dihydroxyhydrocinnamic acid
ME709620
-
-
-
-
3,4,5-Trimethoxyphenyl acetate
-
ME709904
-
-
-
-
3-(4-Methyl-3-pentenyl)thiophene
3-(4-Methyl-3-pentenyl)thiophene
ME709646
-
-
-
-
3,4-Methyleneazelaic acid
-
ME709766
-
-
-
-
3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propa...
-
ME709892
-
-
-
-
3-Amino-5-hydroxybenzoic acid
3-Amino-5-hydroxybenzoic acid
ME709733
-
-
-
-
3-Buten-1-amine
3-Buten-1-amine
ME709808
-
-
-
-
3-Ethylphenol
-
ME709648
-
-
-
-
3-Methyl-1-phenyl-2-butene
-
ME709772
-
-
-
-
3-Methylsulfolene
-
ME709607
-
-
-
-
3-Tropanol
-
ME709639
-
-
-
-
4-[1-Cyclohexyl-2-(2-piperidinyl)ethyl]cyclohexano...
-
ME709891
-
-
-
-
4-(2-Aminopropoxy)-3,5-dimethylphenol
-
ME709762
-
-
-
-
(4E)-2-Amino-3-oxo-4-nonenoic acid
-
ME709747
-
-
-
-
(4E)-5-Hydroxy-4-{(2E,4E,6R)-1-hydroxy-6-[(3R,4R,6...
-
ME709614
-
-
-
-
4-Ethyl-2-hydroxy-3-methyl-2-cyclopenten-1-one
-
ME709651
-
-
-
-
4-hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldod...
-
ME709853
-
-
-
-
4-oxododecanedioic acid
-
ME709900
-
-
-
-
4-Vinylcyclohexene
-
ME709761
-
-
-
-
5-(3,4-Dihydroxyphenyl)pentanoic acid
-
ME709824
-
-
-
-
5-(4-Hydroxyphenyl)pentanoic acid
-
ME709890
-
-
-
-
5,5'-Dihydroxy-4,4',8',8'-tetramethyl-4,5-dihydro-...
-
ME709728
-
-
-
-
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one
-
ME709584
-
-
-
-
5-Butyloxazole
-
ME709879
-
-
-
-
5-Methyl-2-octyl-3(2H)-furanone
-
ME709591
-
-
-
-
5-Methylcytidine
5-Methylcytidine
ME709656
-
-
-
-
5-Pentyl-2(5H)-furanone
-
ME709640
-
-
-
-
5-Pentylresorcinol
-
ME709664
-
-
-
-
6-[(1Z)-1-Propen-1-yl]-2,3,4,5-tetrahydropyridine
-
ME709717
-
-
-
-
6-Phenylhex-3-en-2-one
-
ME709878
-
-
-
-
(6S,7R)-2-Azaspiro[5.5]undecan-7-ol
-
ME709751
-
-
-
-
7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benz...
-
ME709842
-
-
-
-
7-Isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,9,10,...
-
ME709876
-
-
-
-
7-Octene-3,5-diyn-1-ol
-
ME709718
-
-
-
-
(±)8(9)-EET
8,9-EpETrE
ME709882
-
-
-
-
8-Hydroxy-5,6-octadienoic acid
-
ME709697
-
-
-
-
8-(Methylthio)octanenitrile
-
ME709828
-
-
-
-
9-Anthroic acid
-
ME709887
-
-
-
-
(+)-Allopumiliotoxin 267A
-
ME709702
-
-
-
-
alpha-methylstyrene
-
ME709641
-
-
-
-
Alvameline
-
ME709893
-
-
-
-
Atagabalin
-
ME709700
-
-
-
-
Benzoxazolone
2-Benzoxazolol
ME709609
-
-
-
-
Bethanidine
-
ME709874
-
-
-
-
Brassylic acid
Tridecanedioic acid
ME709807
-
-
-
-
(-)-Bremazocine
Bremazocine
ME709682
-
-
-
-
butoctamide
-
ME709669
-
-
-
-
Butyl isothiocyanate
-
ME709775
-
-
-
-
C8-HSL
-
ME709822
-
-
-
-
(+/-)-Camphoric acid
-
ME709712
-
-
-
-
capuride
-
ME709813
-
-
-
-
Cedefingol
-
ME709858
-
-
-
-
cis-fenpropimorph
-
ME709823
-
-
-
-
?-Coniceine
-
ME709886
-
-
-
-
CY9070000
-
ME709800
-
-
-
-
Cyclo(leucylleucine)
-
ME709905
-
-
-
-
Cyclopamine
Cyclopamine
ME709678
-
-
-
-
CYCLO(-SER-TYR)
Cyclo(Ser-Tyr)
ME709776
-
-
-
-
Cyprodenate
-
ME709592
-
-
-
-
deoxyhypusine
Deoxyhypusine
ME709883
-
-
-
-
Diethanolamine
Diethanolamine
ME709679
-
-
-
-
dihydropyranone
-
ME709831
-
-
-
-
DINP
Diisononyl phthalate
ME709615
-
-
-
-
Dipropylene glycol dimethyl ether
-
ME709586
-
-
-
-
DL-Homoserine
Homoserine
ME709757
-
-
-
-
(E,E)-2,4-Dodecadienal
-
ME709619
-
-
-
-
Elaeokanine C
Elaeokanine C
ME709812
-
-
-
-
epi-jasmonic acid
-
ME709759
-
-
-
-
ET8750000
-
ME709799
-
-
-
-
Ethyl N-[(2-isopropyl-5-methylcyclohexyl)carbonyl]...
-
ME709827
-
-
-
-
Guanethidine
Guanethidine
ME709798
-
-
-
-
Hexanal
Caproaldehyde
ME709657
-
-
-
-
Hexylbenzene
-
ME709652
-
-
-
-
Hopantenic acid
-
ME709815
-
-
-
-
Imagabalin
-
ME709864
-
-
-
-
Imidazole
Imidazole
ME709585
-
-
-
-
Isopropyl catechol
Isopropylcatechol
ME709599
-
-
-
-
L-(+)-Alanine
Alanine
ME709794
-
-
-
-
L-decyline
-
ME709868
-
-
-
-
Leukotriene B4 Ethanolamide
LTB4 ethanol amide
ME709695
-
-
-
-
Linamarin
Linamarin
ME709898
-
-
-
-
Linoleamide
Linoleamide
ME709587
-
-
-
-
L-(+)-Penicillamine
-
ME709735
-
-
-
-
LQ1825000
-
ME709782
-
-
-
-
Massoia lactone
-
ME709834
-
-
-
-
m-Cresol
m-Cresol
ME709723
-
-
-
-
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2...
-
ME709777
-
-
-
-
MFCD00025555
-
ME709910
-
-
-
-
Militarinone A
Militarinone A
ME709655
-
-
-
-
ML-236C
ML 236C
ME709760
-
-
-
-
Myristamide
-
ME709888
-
-
-
-
N-[(2S,3R,4E)-1-{[4-O-(beta-D-Galactopyranosyl)-be...
-
ME709618
-
-
-
-
N-(3-acetamidopropyl)pyrrolidin-2-one
Acisoga
ME709837
-
-
-
-
N-[(5E)-5-Heptenoyl]glycine
-
ME709704
-
-
-
-
N-(5-Methyl-3-oxohexyl)alanine
-
ME709817
-
-
-
-
N-8-Nonenoylglycine
-
ME709744
-
-
-
-
N-Acetyl-a-D-glucosamine
-
ME709729
-
-
-
-
N-acetyl-L-2-aminoadipic acid
N-Acetyl-2-aminoadipic acid
ME709792
-
-
-
-
n-Amylbenzene
-
ME709663
-
-
-
-
N-Docosanoylglycine
-
ME709713
-
-
-
-
Nitrosoheptamethyleneimine
-
ME709755
-
-
-
-
nivazol
-
ME709785
-
-
-
-
N-Methylmescaline
-
ME709843
-
-
-
-
N,N-Bis(2-hydroxyethyl)dodecanamide
Lauroyl diethanolamide
ME709636
-
-
-
-
N,N'-Dicyclohexylurea
-
ME709811
-
-
-
-
N,N'-Diphenylguanidine
-
ME709840
-
-
-
-
N-Nonanoylglycine
N-Nonanoylglycine
ME709632
-
-
-
-
NP-000919
-
ME709727
-
-
-
-
NP-002322
-
ME709623
-
-
-
-
NP-002854
-
ME709779
-
-
-
-
NP-003459
-
ME709674
-
-
-
-
NP-004036
-
ME709715
-
-
-
-
NP-004917
-
ME709809
-
-
-
-
NP-005397
-
ME709687
-
-
-
-
NP-006862
-
ME709819
-
-
-
-
NP-007138
-
ME709726
-
-
-
-
NP-008952
-
ME709693
-
-
-
-
NP-008993
-
ME709645
-
-
-
-
NP-011548
-
ME709602
-
-
-
-
NP-013663
-
ME709783
-
-
-
-
NP-014287
-
ME709603
-
-
-
-
NP-016928
-
ME709627
-
-
-
-
NP-019360
-
ME709859
-
-
-
-
NP-020014
-
ME709719
-
-
-
-
NP-020515
-
ME709683
-
-
-
-
NP-021018
-
ME709849
-
-
-
-
N-Pentacosanoylglycine
-
ME709902
-
-
-
-
N-pentylpantothenamide
-
ME709912
-
-
-
-
n-propylbenzene
-
ME709714
-
-
-
-
N-(tert-Butoxycarbonyl)-L-leucine
-
ME709605
-
-
-
-
N-Tricosanoylglycine
-
ME709665
-
-
-
-
Nudifloramide
-
ME709608
-
-
-
-
octadec-9-ynoic acid
-
ME709588
-
-
-
-
Octyl cyanoacrylate
-
ME709903
-
-
-
-
Panthenyl ethyl ether
-
ME709730
-
-
-
-
PEG-4
-
ME709670
-
-
-
-
p-Hydroxybenzalacetone
-
ME709830
-
-
-
-
Pivagabine
Pivagabine
ME709589
-
-
-
-
Pogostone
-
ME709855
-
-
-
-
Pumiliotoxin 251D
-
ME709643
-
-
-
-
S-Allyl-L-cysteine
S-Allylcysteine
ME709861
-
-
-
-
Senkyunolide A
-
ME709793
-
-
-
-
Sorbaldehyde
Sorbaldehyde
ME709709
-
-
-
-
ß,ß-Dimethyl-?-methylene-?-butyrolactone
-
ME709708
-
-
-
-
Styrene
Styrene
ME709738
-
-
-
-
Tegaserod
Tegaserod
ME709758
-
-
-
-
THREO-SPHINGOSINE, (-)-
-
ME709676
-
-
-
-
tranexamic acid
Tranexamic acid
ME709801
-
-
-
-
trans-3-Indoleacrylic acid
-
ME709596
-
-
-
-
trans-p-Coumaraldehyde
-
ME709844
-
-
-
-
Tricine
-
ME709829
-
-
-
-
Triethylamine
Triethylamine
ME709770
-
-
-
-
Trimethylamine N-oxide
Trimethylamine N-oxide
ME709649
-
-
-
-
tybamate
-
ME709909
-
-
-
-
Valproic acid
Valproic acid
ME709680
-
-
-
-
Analysis: HILIC NEGATIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
5-Aminovaleric acid
5-Aminopentanoic acid
ME709925
138
C00431
-
-
Adipic acid
Adipic acid
ME709994
196
C06104
-
-
Benzoic acid
Benzoic acid
ME709927
243
C00180
-
-
Salicylic acid
Salicylic acid
ME709992
338
C00805
-
-
DL-Lactic Acid
-
ME709917
612
C01432
-
-
Glutaric acid
Glutaric acid
ME709929
743
C00489
-
-
4-Nitrophenol
4-Nitrophenol
ME709989
980
C00870
-
-
Palmitic acid
Palmitic acid
ME709922
985
-
-
-
Taurine
Taurine
ME709963
1123
C00245
-
-
DL-Tryptophan
Tryptophan
ME709928
1148
C00806
-
-
Decanoic acid
Capric acid
ME709953
2969
C01571
-
-
Hydrochlorothiazide
Hydrochlorothiazide
ME709921
3639
-
-
-
Lauric acid
Lauric acid
ME709956
3893
C02679
-
-
4-phenolsulfonic acid
-
ME709945
4765
C12849
-
-
PHENYLBUTYRIC ACID
Phenylbutyric acid
ME709955
4775
-
-
-
Myristyl sulfate
-
ME709967
5248
-
-
-
Stearic acid
Stearic acid
ME709923
5281
-
-
-
L-Phenylalanine
Phenylalanine
ME709926
6140
C00079
-
-
Acrylic acid
Acrylic acid
ME709932
6581
C00511
-
-
Isobutyric acid
Isobutyric acid
ME709966
6590
C02632
-
-
Heptanoic acid
Heptylic acid
ME709951
8094
C17714
-
-
Nonanoic acid
Pelargonic acid
ME709931
8158
C01601
-
-
Undecanoic acid
Undecylic acid
ME709974
8180
C17715
-
-
2-Naphthalenesulfonic acid
-
ME709978
8420
C16202
-
-
4-Dodecylbenzenesulfonic acid
4-Dodecylbenzenesulfonic acid
ME709946
8485
-
-
-
2-Ethylhexanoic acid
alpha-Ethylcaproic acid
ME709933
8697
-
-
-
Dodecyl sulfate
Blasticidin S
ME709937
8778
C08031
-
-
Hexanoic acid
Caproic acid
ME709948
8892
C01585
-
-
Indoxyl sulfate
Indoxyl sulfate
ME709962
10258
-
-
-
Pentadecanoic acid
Pentadecylic acid
ME709957
13849
-
-
-
1,2-Benzisothiazolin-3-one
1,2-Benzisothiazol-3(2H)-one
ME709985
17520
-
-
-
4-Acetamidobenzoic acid
4-Acetamidobenzoic acid
ME709939
19266
-
-
-
Mono(2-ethylhexyl) phthalate (MEHP)
Monoethylhexyl phthalic acid
ME709949
20393
C03343
-
-
Ethyl myristate
Ethyl tetradecanoate
ME709943
31283
-
-
-
2,6-di-tert-Butylphenol
2,6-Ditert-butylphenol
ME709984
31405
-
-
-
Hexanoylglycine
Hexanoylglycine
ME709954
99463
-
-
-
4-Oxoproline
4-Oxo-proline
ME709980
413589
C01877
-
-
L-(+)-Tartaric acid
Tartaric acid
ME709961
444305
-
-
-
Arachidonic acid
Arachidonic acid
ME709918
444899
C00219
-
-
Docosahexaenoic acid
Docosahexaenoic acid
ME709936
445580
-
-
-
Palmitoleic acid
Palmitoleic acid
ME709920
445638
C08362
-
-
Dihomo-gamma-linolenic acid
Dihomo-gamma-linolenic acid
ME709938
5280581
-
-
-
9(Z),11(E)-Conjugated linoleic acid
-
ME709915
5280644
C04056
-
-
14(Z)-Eicosenoic acid
-
ME709940
5282770
-
-
-
trans-10-Heptadecenoic acid
-
ME709969
5312434
-
-
-
Adrenic acid
Adrenic acid
ME709930
5497181
C16527
-
-
11(Z),14(Z)-Eicosadienoic acid
11Z,14Z-Eicosadienoic acid
ME709959
6439848
-
-
-
(+/-)12(13)-DiHOME
12,13-DiHOME
ME709982
10236635
-
-
-
13(S)-HOTrE
13S-HOTrE
ME709991
16061072
-
-
-
10-oxocapric acid
-
ME709988
-
-
-
-
(±)11-HETE
11-HETE
ME709979
-
-
-
-
1-heptadecen-4,6-diyn-3,9,10-triol
Panaxytriol
ME709993
-
-
-
-
(2S)-2,3-Dihydroxypropyl pentadecanoate
-
ME709950
-
-
-
-
(3E)-3-Octenedioic acid
-
ME709958
-
-
-
-
3-Hydroxyheptanoic acid
-
ME709987
-
-
-
-
3-oxolauric acid
-
ME709975
-
-
-
-
4-Undecylbenzenesulfonic acid
-
ME709947
-
-
-
-
6-Oxohexanoic acid
-
ME709924
-
-
-
-
8-Hydroxyoctanoic acid
8-Hydroxyoctanoic acid
ME709986
-
-
-
-
9,10-Dihydroxy-11-(3-pentyl-2-oxiranyl)undecanoic ...
-
ME709976
-
-
-
-
9-Oxononanoic acid
9-Oxo-nonanoic acid
ME709965
-
-
-
-
a-Eleostearic acid
-
ME709935
-
-
-
-
cis-6-Dodecen-4-olide
-
ME709990
-
-
-
-
DL-ß-Leucine
Leucine
ME709919
-
-
-
-
(E)-9-Pentadecenoic acid
-
ME709972
-
-
-
-
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentan...
-
ME709977
-
-
-
-
?-Linolenic Acid
Octadecatrienoic acid
ME709942
-
-
-
-
Margaric acid
Margaric acid
ME709970
-
-
-
-
Myristoleic acid
Myristoleic acid
ME709971
-
-
-
-
N-Nonanoylglycine
N-Nonanoylglycine
ME709964
-
-
-
-
NP-008993
-
ME709981
-
-
-
-
NP-011548
-
ME709960
-
-
-
-
N-Undecanoylglycine
N-Undecanoylglycine
ME709952
-
-
-
-
Oleic Acid
Oleic acid
ME709916
-
-
-
-
p-Cresylsulfate
-
ME709944
-
-
-
-
Phenanthrene
Phenanthrene
ME709968
-
-
-
-
Pivagabine
Pivagabine
ME709934
-
-
-
-
Succinylacetone
Succinylacetone
ME709983
-
-
-
-
Traumatin
Traumatin
ME709941
-
-
-
-
Vanillin
Vanillin
ME709973
-
-
-
-
UCSD Metabolomics Workbench, a resource sponsored by the Common Fund of the National Institutes of Health
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