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Return to study ST002818 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
betonicine
Betonicine
ME729068
164642
C08269
1012
-
AMP
AMP
ME729056
6083
C00020
1013
-
N-acetyl-aspartyl-glutamate (NAAG)
N-Acetyl-Asp-Glu
ME729158
5255
C12270
1035
-
3-hydroxystachydrine*
3-Hydroxystachydrine
ME729042
442640
-
1049
-
N-acetylglutamate
N-Acetylglutamic acid
ME729167
70914
C00624
1050
-
betaine
Betaine
ME729067
247
C00719
1064
-
hydroxyproline
Hydroxyproline
ME729221
5810
C01157
1064
-
ethyl beta-glucopyranoside
-
ME729094
121667
-
1100
-
dimethylglycine
Dimethylglycine
ME729090
673
C01026
1104
-
4-hydroxyglutamate
Erythro-4-hydroxy-glutamic acid
ME729048
439902
C03079
1141
-
hydroxyasparagine
Hydroxyasparagine
ME729129
97663
C03124
1149
-
aspartate
Aspartic acid
ME729063
5960
C00049
1165
-
N-acetylglucosaminylasparagine
Aspartylglycosamine
ME729166
123826
C04540
1212
-
asparagine
Asparagine
ME729062
6267
C00152
1225
-
serine
Serine
ME729208
5951
C00065
1239
-
ethyl alpha-glucopyranoside
-
ME729093
428040
-
1248
-
methionine sulfone
Methionine sulfone
ME729150
69961
-
1250
-
thioproline
Thioproline
ME729217
93176
-
1250
-
N1-Methyl-4-pyridone-3-carboxamide
N1-Methyl-4-pyridone-3-carboxamide
ME729174
440810
C05843
1260
-
2-pyrrolidinone
2-Pyrrolidinone
ME729033
12025
-
1262
-
methionine sulfoxide
Methionine sulfoxide
ME729151
158980
C02989
1272
-
sarcosine
Sarcosine
ME729207
1088
C00213
1280
-
glutamine
Glutamine
ME729113
5961
C00064
1291
-
N-methylproline
N-Methyl-proline
ME729173
557
-
1335
-
N-acetylalliin
N-Acetylalliin
ME729161
-
-
1348
-
gamma-glutamylserine
gamma-Glu-Ser
ME729108
-
-
1351
-
N,N-dimethylalanine
N,N-Dimethylalanine
ME729156
5488191
-
1370
-
glycine
Glycine
ME729119
750
C00037
1375
-
cotinine N-oxide
Cotinine N-oxide
ME729075
9815514
-
1377
-
trigonelline (N'-methylnicotinate)
Trigonelline
ME729224
5570
C01004
1388
-
gamma-glutamylglutamine
gamma-Glutamylglutamine
ME729102
150914
C05283
1430
-
N1-methylinosine
1-Methylinosine
ME729176
65095
-
1430
-
stachydrine
Stachydrine
ME729212
115244
C10172
1440
-
1-methylurate
1-Methyluric acid
ME729023
69726
C16359
1461
-
alliin
Alliin
ME729059
87310
C08265
1470
-
cysteine
Cysteine
ME729080
5862
C00097
1475
-
glutamate
Glutamic acid
ME729111
611
C00025
1500
-
threonine
Threonine
ME729218
6288
C00188
1514
-
citrulline
Citrulline
ME729073
9750
C00327
1520
-
S-1-pyrroline-5-carboxylate
1-Pyrroline-5-carboxylic acid
ME729203
1196
C04322
1528
-
gamma-glutamylglycine
gamma-Glutamylglycine
ME729103
165527
-
1535
-
theobromine
Theobromine
ME729216
5429
C07480
1600
-
proline
Proline
ME729196
145742
C00148
1603
-
gamma-glutamylcitrulline*
-
ME729100
-
-
1644
-
2-methylserine
2-Methylserine
ME729031
94309
C02115
1652
-
2-piperidinone
2-Piperidinone
ME729032
12665
-
1675
-
N-acetylproline
N-Acetyl-proline
ME729170
322640
-
1695
-
alanine
Alanine
ME729058
5950
C00041
1700
-
lanthionine
Lanthionine
ME729142
98504
-
1730
-
gamma-glutamylthreonine
gamma-Glutamylthreonine
ME729109
76078708
-
1750
-
homostachydrine*
(S)-Homostachydrine
ME729127
441447
C08283
1750
-
gamma-glutamylglutamate
gamma-Glutamylglutamic acid
ME729101
92865
C05282
1775
-
trizma acetate
2-Amino-2-methylol-propane-1,3-diol
ME729226
6503
C07182
1884
-
pyroglutamine*
Pyroglutamine
ME729200
134508
-
1900
-
beta-alanine
beta-Alanine
ME729065
239
C00099
1905
-
homocitrulline
Homocitrulline
ME729126
65072
C02427
1908
-
guanidinoacetate
Guanidoacetic acid
ME729121
763
C00581
1937
-
1-methylnicotinamide
1-Methyl nicotinamide
ME729022
457
C02918
1940
-
nicotinamide
Niacinamide
ME729185
936
C00153
1942
-
creatine
Creatine
ME729076
586
C00300
1947
-
choline
Choline
ME729072
305
C00114
1961
-
carnitine
Carnitine
ME729071
10917
C00318
1978
-
ectoine
Ectoine
ME729091
126041
C06231
1980
-
gamma-glutamylalanine
gamma-Glutamylalanine
ME729099
440103
-
1986
-
1-methyl-5-imidazoleacetate
1-Methyl-5-imidazoleacetic acid
ME729020
6451814
-
1989
-
cystine
Cystine
ME729085
67678
C00491
2000
-
1-ribosyl-imidazoleacetate*
Imidazoleacetic acid riboside
ME729024
5117448
C05131
2006
-
hydroxycotinine
trans-3-Hydroxycotinine
ME729131
10219774
-
2030
-
guanine
Guanine
ME729122
764
C00242
2032
-
imidazole lactate
Imidazolelactic acid
ME729133
793
C05568
2040
-
metronidazole
Metronidazole
ME729152
4173
D00409
2046
-
deoxycarnitine
3-Dehydroxycarnitine
ME729087
134
C01181
2052
-
creatinine
Creatinine
ME729077
588
C00791
2055
-
2-aminobutyrate
2-Aminobutyric acid
ME729027
439691
C02261
2059
-
cytosine
Cytosine
ME729086
597
C00380
2060
-
1-methyl-4-imidazoleacetate
Methylimidazoleacetic acid
ME729019
75810
C05828
2064
-
3-amino-2-piperidone
3-Amino-2-piperidone
ME729035
5200225
-
2065
-
N-acetylhistidine
N-Acetylhistidine
ME729168
75619
C02997
2065
-
malonylcarnitine
CAR DC3:0
ME729148
22833583
-
2086
-
histidine betaine (hercynine)*
Hercynine
ME729124
3083620
-
2094
-
N-acetyl-1-methylhistidine*
N-Acetyl-3-methylhistidine
ME729157
53859791
-
2100
-
trimethylamine N-oxide
Trimethylamine N-oxide
ME729225
1145
C01104
2100
-
caffeine
Caffeine
ME729070
2519
C07481
2106
-
1-methyladenosine
1-Methyladenosine
ME729175
27476
C02494
2120
-
prolylhydroxyproline
Pro-hydroxyPro
ME729195
11673055
-
2128
-
prolylglycine
Pro-Gly
ME729197
6426709
-
2136
-
N-acetylcarnosine
N-Acetylcarnosine
ME729164
9903482
-
2141
-
argininate*
Argininic acid
ME729060
160437
-
2150
-
N2-acetyl,N6-methyllysine
N2-Acetyl,N6-methyllysine
ME729179
-
-
2168
-
glutamate, gamma-methyl ester
Glutamic acid, gamma-methyl ester
ME729112
68662
-
2170
-
N2-acetyl,N6,N6-dimethyllysine
N2-Acetyl,N6,N6-dimethyllysine
ME729178
-
-
2172
-
7-methylguanine
7-Methylguanine
ME729053
11361
C02242
2175
-
3-methylcytidine
3-Methylcytidine
ME729044
159649
-
2176
-
N,N,N-trimethyl-5-aminovalerate
N,N,N-trimethyl-5-aminovalerate
ME729153
14274897
-
2186
-
3-aminoisobutyrate
3-Aminoisobutanoic acid
ME729036
64956
C05145
2190
-
pipecolate
Pipecolic acid
ME729194
849
C00408
2200
-
N2,N2-dimethylguanosine
N2,N2-Dimethylguanosine
ME729177
92919
-
2210
-
cotinine
Cotinine
ME729074
854019
-
2213
-
adenine
Adenine
ME729055
190
C00147
2221
-
N-acetylputrescine
N-Acetylputrescine
ME729171
122356
C02714
2230
-
N-acetylarginine
N-Acetylarginine
ME729162
67427
C02562
2245
-
imidazole propionate
Imidazole propanoate
ME729134
70630
-
2263
-
N6-methyladenosine
N6-Methyladenosine
ME729183
102175
-
2264
-
cystathionine
Cystathionine
ME729079
439258
C02291
2270
-
acetylcarnitine (C2)
CAR 2:0
ME729054
1
C02571
2282
-
trans-urocanate
Urocanic acid
ME729222
736715
C00785
2285
-
N,N-dimethyl-5-aminovalerate
N,N-Dimethyl-5-aminovaleric acid
ME729155
-
-
2290
-
succinylcarnitine (C4-DC)
CAR DC4:0
ME729214
71464481
-
2291
-
N-acetyl-isoputreanine
N-Acetylisoputreanine
ME729160
131802901
-
2305
-
4-guanidinobutanoate
4-Guanidinobutanoic acid
ME729047
500
C01035
2320
-
(S)-3-hydroxybutyrylcarnitine
CAR 4:0;3OH
ME729018
-
-
2340
-
pyridoxal
Pyridoxal
ME729199
1050
C00250
2343
-
gamma-glutamyl-2-aminobutyrate
gamma-Glutamyl-2-aminobutanoate
ME729096
-
-
2380
-
N-acetyl-cadaverine
N-Acetylcadaverine
ME729159
189087
-
2385
-
glutarylcarnitine (C5-DC)
CAR DC5:0
ME729114
71464488
-
2393
-
(R)-3-hydroxybutyrylcarnitine
CAR 4:0;3OH
ME729017
53481617
-
2400
-
2'-O-methylcytidine
2'-O-Methylcytidine
ME729025
150971
-
2411
-
3-(cystein-S-yl)acetaminophen*
3-(Cystein-S-yl)acetaminophen
ME729034
5233914
-
2420
-
tyrosine
Tyrosine
ME729229
6057
C00082
2430
-
2-methylmalonylcarnitine (C4-DC)
CAR DC3:0;2Me
ME729030
53481628
-
2440
-
cysteine-glutathione disulfide
S-Glutathionyl-cysteine
ME729083
4247235
-
2465
-
N,N,N-trimethyl-alanylproline betaine (TMAP)
N,N,N-Trimethyl-alanylproline betaine
ME729154
-
-
2470
-
valine
Valine
ME729231
6287
C00183
2479
-
N6-carboxymethyllysine
N(6)-Carboxymethyl-lysine
ME729182
123800
-
2500
-
methionine
Methionine
ME729149
6137
C00073
2526
-
cysteinylglycine disulfide*
Cysteinylglycine disulfide
ME729084
-
-
2547
-
serotonin
Serotonin
ME729209
5202
C00780
2550
-
3-methoxytyrosine
3-Methoxytyrosine
ME729043
1670
-
2555
-
S-methylmethionine
S-Methylmethionine
ME729206
458
C05319
2555
-
adipoylcarnitine (C6-DC)
CAR DC5:0
ME729057
71296139
-
2570
-
beta-hydroxyisovaleroylcarnitine
CAR 4:0;OH,Me
ME729066
-
-
2584
-
propionylcarnitine (C3)
CAR 3:0
ME729198
107738
C03017
2590
-
gamma-glutamylmethionine
gamma-Glutamylmethionine
ME729107
7009567
-
2640
-
atenolol
Atenolol
ME729064
2249
D00235
2668
-
tryptophan betaine
Lenticin
ME729228
442106
C09213
2673
-
3-methylglutarylcarnitine (2)
CAR DC5:0;3Me
ME729045
128145
-
2687
-
S-allylcysteine
S-Allylcysteine
ME729204
98280
-
2690
-
gamma-glutamylvaline
gamma-Glutamylvaline
ME729110
7015683
-
2700
-
gamma-glutamyl-epsilon-lysine
Epsilon-(gamma-Glutamyl)-lysine
ME729098
7015685
-
2725
-
glycylvaline
Gly-Val
ME729120
97417
-
2734
-
3-formylindole
1H-Indole-3-carboxaldehyde
ME729037
10256
C08493
2736
-
kynurenine
Kynurenine
ME729140
161166
C00328
2739
-
gamma-glutamylhistidine
gamma-Glutamylhistidine
ME729104
7017195
-
2740
-
O-desmethyltramadol glucuronide
-
ME729187
-
-
2741
-
5-methylthioadenosine (MTA)
5'-Methylthioadenosine
ME729051
439176
C00170
2752
-
1-methylhistidine
1-Methylhistidine
ME729021
92105
C01152
2755
-
5-(galactosylhydroxy)-L-lysine
5-(Galactosylhydroxy)-lysine
ME729049
123986
-
2755
-
hydroxy-N6,N6,N6-trimethyllysine*
-
ME729128
-
-
2759
-
pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC)
CAR DC7:0
ME729193
-
-
2773
-
leucylglycine
Leu-Gly
ME729145
79070
-
2778
-
fructosyllysine
Fructosyllysine
ME729095
123708
-
2784
-
gamma-glutamyl-alpha-lysine
gamma-Glutamyllysine
ME729097
65254
-
2784
-
5-hydroxylysine
5-Hydroxylysine
ME729050
1029
C16741
2790
-
isoleucine
Isoleucine
ME729138
6306
C00407
2800
-
ornithine
Ornithine
ME729189
6262
C00077
2800
-
leucylalanine
Leu-Ala
ME729144
259321
-
2801
-
isobutyrylcarnitine (C4)
CAR 3:0;2Me
ME729136
168379
-
2810
-
arginine
Arginine
ME729061
232
C00062
2825
-
N6,N6,N6-trimethyllysine
N-6-Trimethyllysine
ME729180
440120
C03793
2825
-
N6-methyllysine
N(6)-Methyllysine
ME729184
164795
C02728
2831
-
N6,N6-dimethyllysine
N(6),N(6)-Dimethyl-lysine
ME729181
193344
C05545
2831
-
dimethylarginine (ADMA + SDMA)
Dimethylarginine
ME729089
123831
C03626
2850
-
lysine
Lysine
ME729147
5962
C00047
2850
-
butyrylcarnitine (C4)
CAR 4:0
ME729069
439829
C02862
2860
-
leucine
Leucine
ME729143
6106
-
2864
-
phenylalanine
Phenylalanine
ME729191
6140
C00079
2878
-
homoarginine
Homoarginine
ME729125
9085
C01924
2882
-
ranitidine
Ranitidine
ME729201
3001055
D00422
2910
-
3-hydroxyhexanoylcarnitine (1)
CAR 6:0;3OH
ME729039
-
-
2918
-
ranitidine N-oxide*
-
ME729202
3033888
-
2926
-
gamma-glutamylisoleucine*
gamma-Glutamylisoleucine
ME729105
14253342
-
2940
-
cys-gly, oxidized
CYS-GLY, oxidized
ME729078
333293
-
2947
-
tiglyl carnitine (C5)
CAR 4:1;2Me
ME729219
22833596
-
2962
-
suberoylcarnitine (C8-DC)
CAR DC8:0
ME729213
-
-
2964
-
tryptophan
Tryptophan
ME729227
6305
C00078
2986
-
gamma-glutamylleucine
gamma-Glutamylleucine
ME729106
151023
-
2991
-
O-desmethyltramadol
O-Desmethyltramadol
ME729186
130829
-
3045
-
2-methylbutyrylcarnitine (C5)
CAR 4:0;2Me
ME729029
6426901
-
3050
-
(N(1) + N(8))-acetylspermidine
Asparagine
ME729016
-
-
3080
-
isovalerylcarnitine (C5)
CAR 4:0;3Me
ME729139
6426851
-
3085
-
phenylacetylcarnitine
-
ME729190
101724840
-
3092
-
indoleacetoylcarnitine*
-
ME729135
-
-
3114
-
2-aminoheptanoate
2-Aminoheptanoic acid
ME729028
227939
-
3160
-
(2-butoxyethoxy)acetic acid
-
ME729015
106312
-
3177
-
lidocaine
Lidocaine
ME729146
3676
D00358
3250
-
O-desmethylvenlafaxine
Desvenlafaxine
ME729188
125017
D07793
3253
-
tramadol
Tramadol
ME729220
33741
C07153
3288
-
spermine
Spermine
ME729211
1103
C00750
3350
-
spermidine
Spermidine
ME729210
1102
C00315
3355
-
hexanoylcarnitine (C6)
CAR 6:0
ME729123
6426853
-
3358
-
lamotrigine
Lamotrigine
ME729141
3878
D00354
3379
-
3-hydroxyoctanoylcarnitine (1)
CAR 8:0;3OH
ME729040
-
-
3445
-
hydroxybupropion
Hydroxybupropion
ME729130
446
-
3479
-
3-hydroxyoctanoylcarnitine (2)
CAR 8:0;3OH
ME729041
-
-
3497
-
trazadone
Trazodone
ME729223
5533
C07156,D08626
3498
-
cysteine s-sulfate
Cysteine-S-sulfate
ME729081
115015
C05824
565
-
phosphate
Phosphoric acid
ME729192
1061
C00009
576
-
glycerophosphoserine*
sn-Glycero-3-phosphoserine
ME729118
3081457
-
577
-
glycerol 3-phosphate
sn-Glycero-3-phosphate
ME729115
754
C00093
580
-
cysteine sulfinic acid
3-Sulfino-alanine
ME729082
109
C00606
597
-
glycerophosphoethanolamine
sn-Glycero-3-phosphoethanolamine
ME729116
123874
C01233
659
-
N-acetylneuraminate
N-Acetylneuraminic acid
ME729169
439197
C00270
660
-
taurine
Taurine
ME729215
1123
C00245
660
-
glycerophosphorylcholine (GPC)
sn-Glycero-3-phosphocholine
ME729117
71920
C00670
672
-
urea
Urea
ME729230
1176
C00086
700
-
N-acetylglucosamine/N-acetylgalactosamine
N-Acetylhexosamine
ME729165
-
-
715
-
hypotaurine
Hypotaurine
ME729132
107812
C00519
724
-
isocitrate
Isocitric acid
ME729137
1198
C00311
773
-
N-acetylasparagine
N-Acetylasparagine
ME729163
99715
-
785
-
5-methylthioribose
5-Methylthioribose
ME729052
494
-
790
-
2-acrylamidoglycolic acid
-
ME729026
92230
-
810
-
dimethyl sulfone
Dimethyl sulfone
ME729088
6213
C11142
832
-
ergothioneine
Ergothioneine
ME729092
3032311
C05570
850
-
3-ureidopropionate
Ureidopropionic acid
ME729046
111
C02642
875
-
S-methylcysteine sulfoxide
2-amino-3-methanesulfinylpropanoic acid
ME729205
82142
-
900
-
N-carbamoylalanine
N-Carbamoylalanine
ME729172
426409
-
950
-
3-hydroxybutyroylglycine
-
ME729038
-
-
978
-
Analysis: Reversed phase POSITIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
nonanoylcarnitine (C9)
CAR 9:0
ME729357
-
-
1010
-
biliverdin
Biliverdin
ME729306
5353439
C00500
1016
-
fluoxetine
Fluoxetine
ME729325
3386
D00326
1025
-
bilirubin (E,E)*
Bilirubin
ME729303
5315454
-
1045
-
cetirizine
Cetirizine
ME729312
2678
C07778
1052
-
cis-4-decenoylcarnitine (C10:1)
CAR 10:1
ME729315
-
-
1057
-
undecenoylcarnitine (C11:1)
CAR 11:1
ME729411
-
-
1069
-
heme
Heme
ME729331
26945
C00032
1124
-
decanoylcarnitine (C10)
CAR 10:0
ME729318
10245190
-
1130
-
5-dodecenoylcarnitine (C12:1)
CAR 12:1(5)
ME729296
-
-
1135
-
piperine
Piperine
ME729375
638024
C03882
1168
-
octadecenedioylcarnitine (C18:1-DC)*
CAR DC18:1
ME729359
-
-
1180
-
octadecanedioylcarnitine (C18-DC)*
CAR DC18:0
ME729358
-
-
1227
-
laurylcarnitine (C12)
CAR 12:0
ME729334
10427569
-
1235
-
bilirubin (E,Z or Z,E)*
Bilirubin
ME729304
5799469
-
1265
-
linolenoylcarnitine (C18:3)*
CAR 18:3
ME729337
-
-
1310
-
myristoleoylcarnitine (C14:1)*
CAR 14:1
ME729347
90659872
-
1316
-
eicosapentaenoylcholine
-
ME729323
-
-
1343
-
myristoylcarnitine (C14)
CAR 14:0
ME729349
6426854
-
1350
-
arachidonoylcarnitine (C20:4)
CAR 20:4
ME729298
-
-
1353
-
palmitoleoylcarnitine (C16:1)*
CAR 16:1
ME729367
71464547
-
1357
-
sphingosine 1-phosphate
Sphingosine 1-phosphate
ME729405
5283560
C06124
1375
-
docosahexaenoylcholine
-
ME729322
-
-
1378
-
palmitoloelycholine
-
ME729368
-
-
1385
-
linoleoylcholine*
alpha-Linoleoylcholine
ME729345
-
-
1388
-
arachidonoylcholine
Arachidonoylcholine
ME729299
-
-
1390
-
dihomo-linolenoylcarnitine (C20:3n3 or 6)*
CAR 20:3
ME729320
-
-
1392
-
sphingosine
Sphingosine
ME729404
5353955
C00319
1393
-
1-linolenoyl-GPC (18:3)*
LPC 18:3
ME729253
-
-
1410
-
sphinganine
Sphinganine
ME729377
3126
C00836
1413
-
oleoylcarnitine (C18:1)
CAR 18:1
ME729365
6441392
-
1423
-
dihomo-linolenoyl-choline
-
ME729319
-
-
1424
-
margaroylcarnitine (C17)*
CAR 17:0
ME729346
-
-
1424
-
palmitoylcarnitine (C16)
CAR 16:0
ME729373
461
C02990
1425
-
linoleoylcarnitine (C18:2)*
CAR 18:2
ME729344
6450015
-
1430
-
sphinganine-1-phosphate
Sphinganine 1-phosphate
ME729378
520
-
1431
-
dihomo-linoleoylcarnitine (C20:2)*
CAR 20:2
ME729321
-
-
1436
-
oleoylcholine
Oleoylcholine
ME729366
-
-
1449
-
1-palmitoleoyl-GPC* (16:1)*
LPC 16:1/0:0
ME729266
24779461
-
1450
-
1-arachidonoyl-GPC* (20:4)*
LPC 20:4/0:0
ME729250
-
C05208
1460
-
1-linoleoyl-GPC (18:2)
LPC 18:2/0:0
ME729256
11988421
C04100
1465
-
1-arachidonoyl-GPE (20:4n6)*
LPE 20:4/0:0
ME729251
42607465
-
1470
-
1-linoleoyl-GPE (18:2)*
LPE 18:2/0:0
ME729257
52925130
-
1482
-
palmitoylcholine
Palmitoylcholine
ME729374
151731
-
1482
-
eicosenoylcarnitine (C20:1)*
CAR 20:1
ME729324
-
-
1484
-
stearoylcarnitine (C18)
CAR 18:0
ME729408
6426855
-
1485
-
stearoylcholine*
Stearoylcholine
ME729409
-
-
1520
-
1-palmitoyl-GPC (16:0)
LPC 16:0/0:0
ME729281
86554
-
1525
-
1-oleoyl-GPC (18:1)
LPC 18:1/0:0
ME729263
16081932
-
1540
-
1-palmitoyl-GPE (16:0)
LPE 16:0/0:0
ME729282
9547069
-
1544
-
1-(1-enyl-palmitoyl)-GPC (P-16:0)*
LPC P-16:0 or LPC O-16:1
ME729244
10917802
-
1547
-
1-oleoyl-GPE (18:1)
LPE 18:1/0:0
ME729264
9547071
-
1554
-
1-(1-enyl-palmitoyl)-GPE (P-16:0)*
LPE P-16:0 or LPE O-16:1
ME729245
-
-
1558
-
1-(1-enyl-oleoyl)-GPE (P-18:1)*
LPE P-18:1 or LPE O-18:2
ME729235
-
-
1566
-
nervonoylcarnitine (C24:1)*
CAR 24:1
ME729356
-
-
1602
-
lignoceroylcarnitine (C24)*
CAR 24:0
ME729336
-
-
1603
-
1-stearoyl-GPC (18:0)
LPC 18:0/0:0
ME729293
497299
-
1606
-
ximenoylcarnitine (C26:1)*
CAR 26:1
ME729413
-
-
1607
-
1-stearoyl-GPE (18:0)
LPE 18:0/0:0
ME729294
9547068
-
1626
-
retinol (Vitamin A)
Retinol
ME729376
445354
C00473
1636
-
1-(1-enyl-stearoyl)-GPE (P-18:0)*
LPE P-18:0 or LPE O-18:1
ME729249
-
-
1649
-
cerotoylcarnitine (C26)*
CAR 26:0
ME729311
-
-
1649
-
carotene diol (1)
Carotene diol
ME729307
-
-
1720
-
stearoyl ethanolamide
Stearoyl-EA
ME729406
27902
-
1787
-
bilirubin
Bilirubin
ME729305
5280352
C00486
1840
-
sphingomyelin (d18:2/14:0, d18:1/14:1)*
SM 32:2;O2
ME729396
-
-
1860
-
sphingomyelin (d17:2/16:0, d18:2/15:0)*
SM 33:2;O2
ME729381
-
-
1875
-
1-palmitoleoyl-2-linolenoyl-GPC (16:1/18:3)*
PC 16:1_18:3
ME729265
-
-
1900
-
carotene diol (2)
Carotene diol
ME729308
-
-
1904
-
1-lignoceroyl-GPC (24:0)
LPC 24:0/0:0
ME729252
-
-
1907
-
1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)*
PC 18:2/18:3
ME729255
-
-
1939
-
carotene diol (3)
Carotene diol
ME729309
-
-
1948
-
1-myristoyl-2-arachidonoyl-GPC (14:0/20:4)*
PC 14:0/20:4
ME729258
-
-
1950
-
sphingomyelin (d17:1/14:0, d16:1/15:0)*
SM 31:1;O2
ME729379
-
-
1950
-
sphingomyelin (d18:1/14:0, d16:1/16:0)*
SM 32:1;O2
ME729384
11433862
-
1998
-
1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)*
PC 18:2/20:4
ME729254
-
-
2000
-
sphingomyelin (d18:2/16:0, d18:1/16:1)*
SM 34:2;O2
ME729397
-
-
2002
-
sphingomyelin (d18:2/18:1)*
SM 18:2;O2/18:1
ME729398
-
-
2025
-
1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6)
PC 16:0/22:6
ME729271
6441886
-
2055
-
hydroxypalmitoyl sphingomyelin (d18:1/16:0(OH))
-
ME729332
-
-
2056
-
myristoyl dihydrosphingomyelin (d18:0/14:0)*
SM 18:0;O2/14:0
ME729348
-
-
2060
-
sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)...
SM 33:1;O2
ME729380
-
-
2082
-
1,2-dilinoleoyl-GPC (18:2/18:2)
PC 18:2/18:2
ME729232
5288075
-
2100
-
1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)*
PC 18:1/22:6
ME729261
-
-
2100
-
1,2-dilinoleoyl-GPE (18:2/18:2)*
PE 18:2/18:2
ME729233
9546812
-
2150
-
1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)*
PE 16:0/22:6
ME729272
9546799
-
2160
-
1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)
PC 16:0/18:2
ME729273
5287971
-
2160
-
sphingomyelin (d18:1/18:1, d18:2/18:0)
SM 36:2;O2
ME729386
6443882
-
2167
-
palmitoyl sphingomyelin (d18:1/16:0)
SM 18:1;O2/16:0
ME729370
9939941
-
2168
-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20...
PC P-16:0/20:4 or PC O-16:1/20:4
ME729236
-
-
2200
-
1-oleoyl-2-arachidonoyl-GPE (18:1/20:4)*
PE 18:1/20:4
ME729260
-
-
2200
-
1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6)
PC 16:0/20:4
ME729267
10747814
-
2200
-
1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*
PC 16:0/16:1
ME729279
-
-
2200
-
sphingomyelin (d18:1/20:2, d18:2/20:1, d16:1/22:2)...
-
ME729390
-
-
2200
-
palmitoyl-sphingosine-phosphoethanolamine (d18:1/1...
EPC 18:1;O2/16:0
ME729372
-
-
2207
-
1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16...
PC P-16:0/16:1 or PC O-16:1/16:1
ME729242
-
-
2218
-
1-myristoyl-2-palmitoyl-GPC (14:0/16:0)
PC 14:0/16:0
ME729259
129657
-
2250
-
1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)*
PE 16:0/20:4
ME729268
9546800
-
2250
-
1-oleoyl-2-linoleoyl-GPE (18:1/18:2)*
PE 18:1/18:2
ME729262
9546753
-
2270
-
1-palmitoyl-2-dihomo-linolenoyl-GPC (16:0/20:3n3 o...
-
ME729270
-
-
2285
-
palmitoyl dihydrosphingomyelin (d18:0/16:0)*
SM 18:0;O2/16:0
ME729369
9939965
-
2290
-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20...
PE P-16:0/20:4 or PE O-16:1/20:4
ME729237
-
-
2300
-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)...
PC P-16:0/18:2 or PC O-16:1/18:2
ME729238
-
-
2300
-
1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6)
PC 18:0/22:6
ME729286
-
-
2300
-
1-palmitoyl-2-linoleoyl-GPE (16:0/18:2)
PE 16:0/18:2
ME729274
9546747
-
2350
-
sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)
SM 35:1;O2
ME729385
-
-
2350
-
sphingomyelin (d18:1/22:2, d18:2/22:1, d16:1/24:2)...
SM 40:3;O2
ME729393
-
-
2350
-
1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)*
PE 18:0/22:6
ME729287
9546798
-
2375
-
gamma-tocopherol/beta-tocopherol
beta-tocopherol
ME729326
-
-
2384
-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)...
PE P-16:0/18:2 or PE O-16:1/18:2
ME729239
-
-
2400
-
1-stearoyl-2-arachidonoyl-GPC (18:0/20:4)
PC 18:0/20:4
ME729283
16219824
-
2400
-
sphingomyelin (d18:2/24:2)*
SM 18:2;O2/24:2
ME729403
-
-
2400
-
1,2-dipalmitoyl-GPC (16:0/16:0)
PC 16:0/16:0
ME729234
452110
-
2450
-
1-palmitoyl-2-oleoyl-GPC (16:0/18:1)
PC 16:0/18:1
ME729276
6436017
-
2450
-
1-stearoyl-2-linoleoyl-GPC (18:0/18:2)*
PC 18:0/18:2
ME729288
-
-
2450
-
sphingomyelin (d18:1/20:1, d18:2/20:0)*
SM 38:2;O2
ME729389
-
-
2450
-
stearoyl sphingomyelin (d18:1/18:0)
SM 18:1;O2/18:0
ME729407
6453725
C00550
2450
-
1-stearoyl-2-arachidonoyl-GPE (18:0/20:4)
PE 18:0/20:4
ME729284
5289133
-
2475
-
ceramide (d18:1/14:0, d16:1/16:0)*
Cer 36:1;O2
ME729310
-
-
2477
-
linoleoyl-linolenoyl-glycerol (18:2/18:3) [2]*
DG 18:2_18:3
ME729341
-
-
2478
-
N-palmitoyl-sphingadienine (d18:2/16:0)*
Cer 18:2;O2/16:0
ME729351
-
-
2490
-
linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [2]...
DG 18:2_22:6
ME729340
-
-
2500
-
sphingomyelin (d18:0/18:0, d19:0/17:0)*
SM 36:0;O2
ME729382
-
-
2500
-
sphingomyelin (d18:2/21:0, d16:2/23:0)*
SM 39:2;O2
ME729399
-
-
2500
-
sphingomyelin (d18:2/23:1)*
SM 18:2;O2/23:1
ME729401
-
-
2500
-
alpha-tocopherol
alpha-Tocopherol
ME729297
14985
C02477
2522
-
lactosyl-N-palmitoyl-sphingosine (d18:1/16:0)
LacCer 18:1;O2/16:0
ME729333
-
-
2527
-
1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)*
PC P-16:0/18:1 or PC O-16:1/18:1
ME729240
-
-
2550
-
1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)...
PC P-16:0/16:0 or PC O-16:1/16:0
ME729243
11146967
-
2550
-
1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:...
PE P-18:0/20:4 or PE O-18:1/20:4
ME729246
9547058
-
2550
-
sphingomyelin (d18:1/19:0, d19:1/18:0)*
SM 37:1;O2
ME729387
-
-
2550
-
beta-cryptoxanthin
Cryptoxanthin
ME729302
6384256
-
2560
-
1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)*
PI 16:0/20:4
ME729269
-
-
2567
-
1-stearoyl-2-linoleoyl-GPE (18:0/18:2)*
PE 18:0/18:2
ME729289
9546749
-
2575
-
linoleoyl-arachidonoyl-glycerol (18:2/20:4) [1]*
DG 18:2_20:4
ME729338
-
-
2590
-
1-palmitoyl-2-oleoyl-GPE (16:0/18:1)
PE 16:0/18:1
ME729277
5283496
-
2600
-
glycosyl-N-palmitoyl-sphingosine (d18:1/16:0)
HexCer 18:1;O2/16:0
ME729329
-
-
2623
-
1-stearoyl-2-oleoyl-GPC (18:0/18:1)
PC 18:0/18:1
ME729291
-
-
2644
-
N-palmitoyl-heptadecasphingosine (d17:1/16:0)*
-
ME729350
-
-
2645
-
linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]*
DG 18:2_20:4
ME729339
-
-
2650
-
cholesterol
Cholesterol
ME729313
11025495
C00187
2707
-
linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]*
DG 18:2_18:2
ME729342
-
-
2720
-
1-palmitoyl-2-linoleoyl-GPI (16:0/18:2)
PI 16:0/18:2
ME729275
-
-
2730
-
1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)*
PE P-16:0/18:1 or PE O-16:1/18:1
ME729241
-
-
2750
-
1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)*
PE P-18:0/18:2 or PE O-18:1/18:2
ME729247
-
-
2750
-
1-palmitoyl-2-stearoyl-GPC (16:0/18:0)
PC 16:0/18:0
ME729280
-
-
2750
-
sphingomyelin (d18:2/24:1, d18:1/24:2)*
SM 42:3;O2
ME729402
-
-
2750
-
sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)...
SM 40:2;O2
ME729392
-
-
2775
-
linoleoyl-linoleoyl-glycerol (18:2/18:2) [2]*
DG 18:2_18:2
ME729343
-
-
2790
-
sphingomyelin (d18:1/20:0, d16:1/22:0)*
SM 38:1;O2
ME729388
-
-
2800
-
N-stearoyl-sphingadienine (d18:2/18:0)*
Cer 18:2;O2/18:0
ME729354
-
-
2846
-
sphingomyelin (d18:0/20:0, d16:0/22:0)*
SM 38:0;O2
ME729383
-
-
2850
-
N-palmitoyl-sphingosine (d18:1/16:0)
Cer 18:1;O2/16:0
ME729353
5283564
-
2893
-
oleoyl-arachidonoyl-glycerol (18:1/20:4) [1]*
DG 18:1_20:4
ME729361
-
-
2907
-
1-stearoyl-2-oleoyl-GPE (18:0/18:1)
PE 18:0/18:1
ME729292
-
-
2950
-
oleoyl-arachidonoyl-glycerol (18:1/20:4) [2]*
DG 18:1_20:4
ME729362
-
-
2990
-
1-stearoyl-2-arachidonoyl-GPI (18:0/20:4)
PI 18:0/20:4
ME729285
-
-
3000
-
sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)...
SM 39:1;O2
ME729391
-
-
3000
-
sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)...
SM 41:2;O2
ME729400
-
-
3000
-
glycosyl-N-stearoyl-sphingosine (d18:1/18:0)
HexCer 18:1;O2/18:0
ME729330
-
-
3053
-
N-palmitoyl-sphinganine (d18:0/16:0)
Cer 18:0;O2/16:0
ME729352
5283572
-
3090
-
1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1)
PE P-18:0/18:1 or PE O-18:1/18:1
ME729248
-
-
3100
-
oleoyl-linoleoyl-glycerol (18:1/18:2) [1]
DG 18:1_18:2
ME729363
-
-
3115
-
1-palmitoyl-2-oleoyl-GPI (16:0/18:1)*
PI 16:0/18:1
ME729278
-
-
3140
-
1-stearoyl-2-linoleoyl-GPI (18:0/18:2)
PI 18:0/18:2
ME729290
-
-
3185
-
palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]*
DG 16:0_18:2
ME729371
-
-
3197
-
sphingomyelin (d18:1/24:1, d18:2/24:0)*
SM 42:2;O2
ME729394
-
-
3200
-
oleoyl-linoleoyl-glycerol (18:1/18:2) [2]
DG 18:1_18:2
ME729364
-
-
3223
-
behenoyl sphingomyelin (d18:1/22:0)*
SM 18:1;O2/22:0
ME729301
-
-
3250
-
behenoyl dihydrosphingomyelin (d18:0/22:0)*
SM 18:0;O2/22:0
ME729300
-
-
3300
-
tricosanoyl sphingomyelin (d18:1/23:0)*
SM 18:1;O2/23:0
ME729410
-
-
3350
-
glycosyl ceramide (d18:2/24:1, d18:1/24:2)*
HexCer 42:3;O2
ME729328
-
-
3380
-
N-stearoyl-sphingosine (d18:1/18:0)*
Cer 18:1;O2/18:0
ME729355
5283565
-
3392
-
glycosyl ceramide (d18:1/20:0, d16:1/22:0)*
HexCer 38:1;O2
ME729327
-
-
3414
-
lignoceroyl sphingomyelin (d18:1/24:0)
SM 18:1;O2/24:0
ME729335
-
-
3437
-
sphingomyelin (d18:1/25:0, d19:0/24:1, d20:1/23:0,...
SM 43:1;O2
ME729395
-
-
3500
-
cis-3,4-methyleneheptanoylcarnitine
-
ME729314
-
-
845
-
venlafaxine
Venlafaxine
ME729412
5656
C07187
848
-
citalopram/escitalopram
Escitalopram
ME729316
146570
D07913
908
-
octanoylcarnitine (C8)
CAR 8:0
ME729360
123701
C02838
950
-
3-hydroxydecanoylcarnitine
CAR 10:0;3OH
ME729295
-
-
961
-
De(carboxymethoxy) cetirizine acetic acid
-
ME729317
-
-
988
-
Analysis: Reversed phase NEGATIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
glu-gly-asn-val
-
ME729695
-
-
1000
-
beta-hydroxyisovalerate
3-Hydroxyisovaleric acid
ME729620
69362
-
1027
-
3-hydroxyhippurate sulfate
-
ME729524
186339
-
1047
-
N6-acetyllysine
N6-Acetyllysine
ME729803
92832
C02727
1059
-
butyrate/isobutyrate (4:0)
Butyric acid
ME729624
264
C00246
1062
-
methyl glucopyranoside (alpha + beta)
Methyl glucose
ME729769
-
-
1070
-
uracil
Uracil
ME729894
1174
C00106
1086
-
pseudouridine
Pseudouridine
ME729849
15047
C02067
1100
-
5,6-dihydrouridine
5,6-Dihydrouridine
ME729567
94312
-
1119
-
5,6-dihydrouracil
Dihydrouracil
ME729566
649
C00429
1120
-
alpha-hydroxyisovalerate
2-Hydroxy-3-methylbutyric acid
ME729605
99823
-
1126
-
pantoate
(R)-Pantoic acid
ME729821
439251
C00522
1143
-
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*
2,3-Dihydroxy-5-methylthio-4-pentenoic acid
ME729471
-
-
1156
-
gamma-glutamyltyrosine
gamma-Glutamyltyrosine
ME729692
94340
-
1240
-
5-hydroxyhexanoate
5-Hydroxycaproic acid
ME729571
170748
-
1267
-
succinimide
Succinimide
ME729861
11439
C07273
1270
-
azelate (C9-DC)
Azelaic acid
ME729617
2266
C08261
1276
-
hypoxanthine
Hypoxanthine
ME729741
790
C00262
1291.2
-
3-(3-hydroxyphenyl)propionate sulfate
3-(3-Sulfooxyphenyl)propanoic acid
ME729508
187488
-
1294
-
cytidine
Cytidine
ME729645
6175
C00475
1325
-
N-acetyl-3-methylhistidine*
N-Acetyl-3-methylhistidine
ME729777
193270
-
1360
-
4-hydroxyphenylacetate
4-Hydroxyphenyl acetate
ME729557
127
C00642
1361
-
N2,N5-diacetylornithine
N2,N5-Diacetylornithine
ME729799
65977
-
1367
-
3-(3-amino-3-carboxypropyl)uridine*
3-(3-amino-3-carboxypropyl)uridine
ME729506
171198
-
1369
-
3-(4-hydroxyphenyl)lactate (HPLA)
4-Hydroxyphenyllactic acid
ME729509
9378
C03672
1379
-
hydroquinone sulfate
Quinol sulfate
ME729737
161220
C00530
1395
-
4-acetamidophenylglucuronide
p-Acetamidophenylglucuronide
ME729546
83944
-
1400
-
3,7-dimethylurate
3,7-Dimethyluric acid
ME729504
83126
C16360
1418
-
isobutyrylglycine (C4)
Isobutyrylglycine
ME729750
10855600
-
1420
-
uridine
Uridine
ME729896
6029
C00299
1457.6
-
gentisate
Gentisic acid
ME729693
3469
C00628
1459.8
-
salicyluric glucuronide*
Salicyluric glucuronide
ME729857
-
-
1463
-
3-methyl-2-oxobutyrate
Ketoisovaleric acid
ME729536
49
C00141
1465
-
butyrylglycine (C4)
N-Butyrylglycine
ME729625
88412
-
1470
-
4-hydroxyhippurate
4-Hydroxyhippuric acid
ME729556
151012
-
1475
-
xanthurenate
Xanthurenic acid
ME729904
5699
C02470
1476
-
hydroxy-undecanedioate (OH-C11:0-DC)*
-
ME729739
-
-
1482
-
pantothenate (Vitamin B5)
Pantothenic acid
ME729823
6613
C00864
1498.7
-
2-methoxyhydroquinone sulfate (1)
-
ME729493
-
-
1505
-
hydroxy-CMPF*
-
ME729738
-
-
1516
-
N-(2-furoyl)glycine
2-Furoylglycine
ME729775
21863
-
1525
-
N-formylmethionine
N-Formylmethionine
ME729791
439750
C03145
1543.8
-
dopamine 3-O-sulfate
Dopamine 3-O-sulfate
ME729664
122136
C13690
1556.2
-
isovalerate (C5)
Isovaleric acid
ME729755
10430
C08262
1564
-
tyramine O-sulfate
Tyramine-O-sulfate
ME729891
153005
-
1565
-
1-methylxanthine
1-Methylxanthine
ME729440
80220
C16358
1568.8
-
phenylacetylglutamate
N-Phenylacetylglutamic acid
ME729830
11579826
-
1570
-
1,7-dimethylurate
1,7-Dimethyluric acid
ME729423
91611
C16356
1578.6
-
acesulfame
Acesulfame
ME729596
36573
-
1581
-
2'-deoxyuridine
Deoxyuridine
ME729468
13712
C00526
1586
-
3-hydroxypyridine sulfate
3-Hydroxypyridine sulfate
ME729529
-
-
1595.5
-
inosine
Inosine
ME729749
6021
C00294
1602.1
-
2-methoxyhydroquinone sulfate (2)
-
ME729494
-
-
1619
-
vanillactate
Vanillactic acid
ME729900
160637
-
1625
-
2-methoxyacetaminophen glucuronide*
2-Methoxyacetaminophen glucuronide
ME729491
14367271
-
1633
-
5,6-dihydrothymine
Dihydrothymine
ME729565
93556
C00906
1637.8
-
7-methylxanthine
7-Methylxanthine
ME729592
68374
C16353
1638.5
-
homovanillate (HVA)
Homovanillic acid
ME729735
1738
C05582
1649
-
guanosine
Guanosine
ME729725
6802
C00387
1662
-
N1-Methyl-2-pyridone-5-carboxamide
N1-Methyl-2-pyridone-5-carboxamide
ME729798
69698
C05842
1668
-
1,3-dimethylurate
1,3-Dimethyluric acid
ME729421
70346
-
1671.4
-
2-hydroxyacetaminophen sulfate*
2-Hydroxyacetaminophen sulfate
ME729480
86290013
-
1674
-
2-aminophenol sulfate
2-Aminophenyl sulfate
ME729477
181670
-
1677
-
N-acetyltyrosine
N-Acetyltyrosine
ME729788
68310
-
1680
-
vanillic acid glycine
-
ME729901
3083688
-
1682
-
3-hydroxyhippurate
3-Hydroxyhippuric acid
ME729523
450268
-
1687
-
4-hydroxyphenylpyruvate
4-Hydroxyphenylpyruvic acid
ME729558
979
C01179
1690
-
3-methylxanthine
3-Methylxanthine
ME729539
70639
C16357
1700
-
N-acetylvaline
N-Acetylvaline
ME729789
66789
-
1704
-
1,2,3-benzenetriol sulfate (2)
-
ME729419
-
-
1709
-
valerate (5:0)
Valeric acid
ME729898
7991
C00803
1718
-
3-hydroxyhexanoate
3S-Hydroxyhexanoic acid
ME729522
151492
-
1725
-
3-hydroxycotinine glucuronide
trans-3-Hydroxycotinine glucuronide
ME729519
183115
-
1745
-
N4-acetyl-5-hydroxysulfamethoxazole*
-
ME729800
-
-
1745
-
benzoate
Benzoic acid
ME729618
243
C00180
1750
-
4-acetylcatechol sulfate (1)
-
ME729548
-
-
1774
-
C-glycosyltryptophan
C-Glycosyltryptophan
ME729626
10981970
-
1777
-
5-methyluridine (ribothymidine)
Ribothymidine
ME729573
445408
-
1778.1
-
N-acetylmethionine
N-Acetylmethionine
ME729783
448580
C02712
1787
-
sebacate (C10-DC)
Sebacic acid
ME729858
5192
C08277
1788
-
4-acetaminophen sulfate
Paracetamol sulfate
ME729547
83939
C06804
1792
-
2-hydroxy-3-methylvalerate
2-Hydroxy-3-methyl-pentanoic acid
ME729479
164623
-
1800
-
vanillic alcohol sulfate
-
ME729902
-
-
1808
-
gamma-glutamylphenylalanine
gamma-Glutamylphenylalanine
ME729690
111299
-
1825
-
2'-O-methyluridine
2'-O-Methyluridine
ME729469
102212
-
1831
-
S-adenosylhomocysteine (SAH)
S-Adenosylhomocysteine
ME729853
439155
C00021
1832.4
-
alpha-hydroxyisocaproate
2-Hydroxyisocaproic acid
ME729604
83697
C03264
1840
-
3-hydroxy-2-methylpyridine sulfate
-
ME729518
-
-
1849
-
2-methoxyresorcinol sulfate
-
ME729495
-
-
1863
-
picolinoylglycine
Picolinoylglycine
ME729837
11788622
-
1867
-
catechol sulfate
Catechol sulfate
ME729632
3083879
-
1906
-
alpha-hydroxycaproate
2-Hydroxyhexanoic acid
ME729603
99824
-
1920
-
carboxyibuprofen
Carboxyibuprofen
ME729630
10444113
-
1920
-
5-hydroxyindole sulfate
-
ME729572
-
-
1928
-
dihydroferulate
Dihydroferulic acid
ME729654
14340
-
1928
-
sulfamethoxazole
Sulfamethoxazole
ME729862
5329
D00285,C07315,D00447
1941
-
2-methoxyacetaminophen sulfate*
2-Methoxyacetaminophen sulfate
ME729492
86290014
-
1949
-
isovalerylglycine
Isovalerylglycine
ME729756
546304
-
1950
-
gamma-glutamyltryptophan
gamma-Glutamyltryptophan
ME729691
3989307
-
1960
-
3-(3-hydroxyphenyl)propionate
3-(3-Hydroxyphenyl)propanoic acid
ME729507
91
C11457
1980
-
1,3,7-trimethylurate
1,3,7-Trimethyluric acid
ME729420
79437
C16361
1985
-
saccharin
Saccharin
ME729855
5143
D01085
2000
-
1-carboxyethylvaline
1-Carboxyethylvaline
ME729430
-
-
2008
-
ADpSGEGDFXAEGGGVR*
-
ME729682
-
-
2016
-
N4-acetylcytidine
N4-Acetylcytidine
ME729801
107461
-
2040
-
hydrochlorothiazide
Hydrochlorothiazide
ME729736
3639
C07041
2046
-
3-methyl-2-oxovalerate
3-Methyl-2-oxovaleric acid
ME729537
47
C00671
2064.2
-
5-hydroxy-2-methylpyridine sulfate
-
ME729569
-
-
2074
-
3-(N-acetyl-L-cystein-S-yl) acetaminophen
3-(N-Acetyl-L-cystein-S-yl) acetaminophen
ME729511
83967
-
2094
-
hippurate
Hippuric acid
ME729732
464
C01586
2106.9
-
delta-CEHC glucuronide
-
ME729648
-
-
2116
-
Fibrinopeptide A (2-15)
-
ME729674
-
-
2120
-
3-indoleglyoxylic acid
-
ME729531
73863
-
2140
-
phenylacetate
Phenyl acetate
ME729829
999
C07086
2150
-
phenol sulfate
Phenyl hydrogen sulfate
ME729828
74426
C02180
2156
-
3-methoxycatechol sulfate (1)
-
ME729533
-
-
2163
-
N6-carbamoylthreonyladenosine
N6-Carbamoyl-L-threonyladenosine
ME729804
161466
-
2164
-
4-methyl-2-oxopentanoate
Ketoleucine
ME729560
70
C00233
2170
-
4-acetamidophenol
Acetaminophen
ME729545
1983
C06804
2173.7
-
2-hydroxyhippurate (salicylurate)
Salicyluric acid
ME729483
10253
C07588
2184
-
pyridoxate
4-Pyridoxic acid
ME729850
6723
C00847
2185
-
salicylate
Salicylic acid
ME729856
338
C00805
2195
-
3-methoxycatechol sulfate (2)
-
ME729534
-
-
2200
-
indoleacetate
Indoleacetic acid
ME729743
802
C00954
2200
-
phenyllactate (PLA)
Phenyllactic acid
ME729833
3848
C05607
2208
-
3-indoxyl sulfate
Indoxyl sulfate
ME729532
10258
-
2222.2
-
kynurenate
Kynurenic acid
ME729757
3845
C01717
2224
-
2-acetamidophenol sulfate
2-Acetamidophenol sulfate
ME729474
181671
-
2251
-
3-hydroxydodecanedioate*
3-Hydroxy-dodecanedioic acid
ME729521
16663321
-
2252
-
3-(methylthio)acetaminophen sulfate*
-
ME729510
-
-
2265
-
paraxanthine
Paraxanthine
ME729824
4687
C13747
2279
-
indolelactate
Indolelactic acid
ME729746
92904
C02043
2286
-
acisoga
Acisoga
ME729597
129397
-
2297
-
8-hydroxyoctanoate
8-Hydroxyoctanoic acid
ME729593
69820
-
2300
-
pyrraline
Pyrraline
ME729851
122228
-
2304
-
threonylphenylalanine
Thr-Phe
ME729882
4099799
-
2322
-
phenylacetylglutamine
alpha-N-Phenylacetylglutamine
ME729831
92258
C04148
2330
-
guaiacol sulfate
Guaiacol sulfate
ME729723
22473
-
2344
-
theophylline
Theophylline
ME729881
2153
C07130
2356.9
-
Fibrinopeptide B (1-12)
-
ME729684
-
-
2366
-
Fibrinopeptide B (1-11)
-
ME729683
-
-
2389
-
N-acetylleucine
N-Acetylleucine
ME729782
70912
C02710
2400
-
glutamine conjugate of C6H10O2 (1)*
-
ME729701
-
-
2404
-
gabapentin
Gabapentin
ME729687
3446
D00332
2407.4
-
4-methoxyphenol sulfate
4-Methoxyphenol sulfate
ME729559
-
-
2412
-
Fibrinopeptide A (3-15)
-
ME729675
-
-
2419
-
p-cresol glucuronide*
P-Cresol glucuronide
ME729816
154035
-
2420
-
umbelliferone sulfate
Umbelliferone sulfate
ME729892
129659
-
2440
-
undecanedioate (C11-DC)
Undecanedioic acid
ME729893
15816
-
2440
-
phenylalanylglycine
Phe-Gly
ME729832
98207
-
2462
-
4-hydroxycoumarin
4-Hydroxycoumarin
ME729555
54682930
C20414
2470
-
3-acetylphenol sulfate
3-Acetylphenol sulfate
ME729512
-
-
2477
-
Fibrinopeptide B (1-13)
-
ME729685
-
-
2482
-
N4-acetylsulfamethoxazole*
N-Acetylsulfamethoxazole
ME729802
65280
C13061,D01601
2489
-
6-hydroxyindole sulfate
6-Hydroxyindole sulfate
ME729589
122198196
-
2498
-
gamma-CEHC glucuronide*
-
ME729689
-
-
2500
-
phenylpyruvate
Phenylpyruvic acid
ME729834
997
C00166
2515
-
glutamine conjugate of C6H10O2 (2)*
-
ME729702
-
-
2526
-
3-(2-hydroxyphenyl)propionate
3-(2-Hydroxyphenyl)propanoic acid
ME729505
873
C01198
2530
-
DSGEGDFXAEGGGVR*
-
ME729681
-
-
2535
-
indoleacetylglutamine
Indoleacetyl glutamine
ME729744
25200879
-
2535
-
Fibrinopeptide A (4-15)
-
ME729677
-
-
2570
-
2,6-dihydroxybenzoic acid
2,6-Dihydroxybenzoic acid
ME729473
9338
-
2575
-
N-acetylphenylalanine
N-Acetylphenylalanine
ME729784
74839
C03519
2597
-
1-carboxyethylisoleucine
1-Carboxyethylisoleucine
ME729427
-
-
2628
-
N-acetyltryptophan
N-Acetyl-tryptophan
ME729787
700653
C03137
2630
-
1-carboxyethylleucine
1-Carboxyethylleucine
ME729428
-
-
2663
-
4-methylcatechol sulfate
-
ME729561
-
-
2665
-
dodecenedioate (C12:1-DC)*
Traumatic acid
ME729663
-
-
2700
-
caproate (6:0)
Caproic acid
ME729628
8892
C01585
2713.7
-
hexanoylglutamine
Hexanoylglutamine
ME729730
-
-
2780
-
Fibrinopeptide A (3-16)
-
ME729676
-
-
2786
-
3-methyl catechol sulfate (1)
-
ME729535
-
-
2790
-
indolepropionate
3-Indolepropionic acid
ME729747
3744
-
2795
-
o-cresol sulfate
o-Cresol sulfate
ME729809
11615528
-
2796
-
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMP...
3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid
ME729515
123979
-
2800
-
1-carboxyethylphenylalanine
1-Carboxyethylphenylalanine
ME729429
-
-
2844
-
Fibrinopeptide A (5-16)*
-
ME729678
-
-
2850
-
3-phenylpropionate (hydrocinnamate)
Hydrocinnamic acid
ME729540
107
C05629
2860
-
methyl-4-hydroxybenzoate sulfate
Methyl-4-hydroxybenzoate sulfate
ME729770
-
-
2873
-
p-cresol sulfate
p-Cresol sulfate
ME729817
4615423
-
2890
-
hexanoylglycine (C6)
Hexanoylglycine
ME729731
99463
-
2900
-
indolepropionylglycine
Indolepropionylglycine
ME729748
7677842
-
2926
-
4-methylguaiacol sulfate
-
ME729562
-
-
2978
-
dodecanedioate (C12)
Dodecanedioic acid
ME729662
12736
C02678
2990
-
tridecenedioate (C13:1-DC)*
-
ME729889
-
-
3051
-
glutamine conjugate of C7H12O2*
-
ME729703
-
-
3053
-
alpha-CEHC sulfate
alpha-CEHC sulfate
ME729601
-
-
3090
-
cinnamoylglycine
Cinnamoylglycine
ME729636
709625
-
3127
-
tetradecadienedioate (C14:2-DC)*
-
ME729878
-
-
3148
-
riboflavin (Vitamin B2)
Riboflavin
ME729852
493570
C00255
3160
-
Fibrinopeptide A (7-16)*
-
ME729679
-
-
3258
-
indolebutyrate
3-Indolebutyric acid
ME729745
8617
C11284
3308
-
4-vinylphenol sulfate
4-Hydroxystyrene
ME729564
6426766
C05627
3320
-
4-vinylguaiacol sulfate
4-Vinylguaiacol sulfate
ME729563
-
-
3354
-
4-ethylcatechol sulfate
-
ME729551
-
-
3379
-
2-aminooctanoate
2-Aminocaprylic acid
ME729476
69522
-
3385
-
3-ethylcatechol sulfate (1)
-
ME729516
-
-
3422
-
delta-CEHC
-
ME729647
11536125
-
3422
-
3-hydroxyoctanoate
3-Hydroxyoctanoic acid
ME729527
26613
-
3446
-
2-hydroxyibuprofen
2-Hydroxyibuprofen
ME729484
10443535
-
3462
-
(2,4 or 2,5)-dimethylphenol sulfate
-
ME729418
-
-
3474
-
pregnenetriol disulfate*
-
ME729842
-
-
3504
-
6-bromotryptophan
6-Bromotryptophan
ME729588
-
-
3565
-
4-allylcatechol sulfate
-
ME729549
-
-
3571
-
4-ethylphenyl sulfate
4-Ethylphenol
ME729552
20822574
C13637
3580
-
trimethoprim
Trimethoprim
ME729890
5578
C01965,D00145
3637
-
2-naphthol sulfate
2-Naphthyl sulfate
ME729497
74428
-
3658
-
alpha-CMBHC glucuronide
-
ME729602
-
-
3664
-
heptanoate (7:0)
Heptylic acid
ME729727
8094
C17714
3670
-
cis-3,4-methyleneheptanoate
-
ME729637
-
-
3679
-
cis-3,4-methyleneheptanoylglycine
-
ME729638
-
-
3731
-
2-hydroxyoctanoate
2-Hydroxyoctanoic acid
ME729486
94180
-
3736.8
-
androstenediol (3beta,17beta) disulfate (1)
-
ME729609
87120982
C04295
3740
-
eugenol sulfate
Eugenol sulfate
ME729673
180632
-
3782
-
glucuronide of C10H18O2 (7)*
-
ME729696
-
-
3790
-
4-allylphenol sulfate
4-Allylphenol sulfate
ME729550
-
-
3805
-
trans-3,4-methyleneheptanoate
-
ME729887
-
-
3807
-
gamma-CEHC
gamma-CEHC
ME729688
133098
-
3843
-
branched chain 14:0 dicarboxylic acid
-
ME729621
-
-
3849
-
glucuronide of C10H18O2 (8)*
-
ME729697
-
-
3865
-
pregnen-diol disulfate*
-
ME729840
-
-
3868
-
andro steroid monosulfate C19H28O6S (1)*
-
ME729606
-
-
3871
-
5alpha-androstan-3beta,17beta-diol disulfate
-
ME729581
242332
C12525
3880
-
isoeugenol sulfate
-
ME729751
-
-
3893
-
1-hydroxy-2-naphthalenecarboxylate
1-Hydroxy-2-naphthoate
ME729434
6844
C03203
3930
-
21-hydroxypregnenolone disulfate
21-Hydroxypregnenolone
ME729502
134595
-
3935
-
N-acetyl-2-aminooctanoate*
N-Acetyl-2-aminooctanoic acid
ME729776
95555
-
3943
-
Fibrinopeptide A (8-16)
-
ME729680
-
-
3944
-
2-ketocaprylate
2-Keto-octanoic acid
ME729489
67600
-
3951
-
glucuronide of piperine metabolite C17H21NO3 (3)*
-
ME729698
-
-
3951
-
5alpha-pregnan-3beta,20alpha-diol disulfate
5alpha-Pregnan-3beta,20alpha-diol disulfate
ME729583
-
-
3962
-
propyl 4-hydroxybenzoate sulfate
-
ME729848
-
-
3971
-
glucuronide of piperine metabolite C17H21NO3 (4)*
-
ME729699
-
-
3992
-
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-C...
3-Carboxy-4-methyl-5-pentyl-2-furanpropanoic acid
ME729514
194501
-
4000
-
glycine conjugate of C10H12O2*
-
ME729706
-
-
4005
-
topiramate
Topiramate
ME729886
5284627
C07502
4021
-
glucuronide of piperine metabolite C17H21NO3 (5)*
-
ME729700
-
-
4039
-
alpha-CEHC
alpha-CEHC
ME729600
9943542
-
4045
-
androstenediol (3beta,17beta) disulfate (2)
-
ME729610
-
-
4065
-
5-hydroxydecanoate
5-Hydroxycapric acid
ME729570
1825
-
4080
-
isoursodeoxycholate sulfate (1)
-
ME729753
-
-
4082
-
meloxicam
Meloxicam
ME729767
-
D00969,C08169
4100
-
sulfate*
Sulfate
ME729867
-
-
4112
-
sulfate of piperine metabolite C16H19NO3 (2)*
-
ME729863
-
-
4112
-
methylnaphthyl sulfate (1)*
-
ME729771
-
-
4117
-
naproxen
Naproxen
ME729806
156391
C01517
4155
-
methylnaphthyl sulfate (2)*
-
ME729772
-
-
4163
-
sulfate of piperine metabolite C16H19NO3 (3)*
-
ME729864
-
-
4200
-
11beta-hydroxyandrosterone glucuronide
-
ME729458
-
-
4209
-
5alpha-androstan-3beta,17alpha-diol disulfate
5alpha-Androstan-3beta,17alpha-diol disulfate
ME729580
-
-
4215
-
valsartan
Valsartan
ME729899
5650
-
4228
-
16a-hydroxy DHEA 3-sulfate
3beta,16alpha-Dihydroxyandrostenone sulfate
ME729465
-
-
4240
-
5alpha-androstan-3alpha,17beta-diol disulfate
5alpha-Androstan-3alpha,17beta-diol disulfate
ME729577
-
-
4275
-
11-ketoetiocholanolone glucuronide
-
ME729457
-
-
4280
-
glycoursodeoxycholic acid sulfate (1)
-
ME729721
-
-
4309
-
5alpha-pregnan-diol disulfate
-
ME729587
5127902
-
4310
-
glycine conjugate of C10H14O2 (1)*
-
ME729707
-
-
4335
-
GlcNAc sulfate conjugate of C21H34O2 steroid
-
ME729694
-
-
4336.7
-
isoursodeoxycholate sulfate (2)
-
ME729754
-
-
4343
-
caprylate (8:0)
Caprylic acid
ME729629
379
C06423
4362
-
hexadecenedioate (C16:1-DC)*
-
ME729729
-
-
4380
-
pantoprazole
Pantoprazole
ME729822
4679
C11806
4398
-
thymol sulfate
-
ME729884
-
C09908
4410
-
3,5-dichloro-2,6-dihydroxybenzoic acid
3,5-Dichloro-2,6-dihydroxybenzoic acid
ME729503
-
-
4412
-
4-hydroxychlorothalonil
4-Hydroxychlorothalonil
ME729554
34217
-
4427
-
sulfate of piperine metabolite C18H21NO3 (1)*
-
ME729865
-
-
4481
-
androstenediol (3beta,17beta) monosulfate (2)
-
ME729612
-
-
4500
-
3-bromo-5-chloro-2,6-dihydroxybenzoic acid*
3-Bromo-5-chloro-2,6-dihydroxybenzoic acid
ME729513
-
-
4505
-
cholic acid glucuronide
Cholic acid glucuronide
ME729635
-
-
4512
-
carnitine of C10H14O2 (5)*
-
ME729631
-
-
4521
-
thromboxane B2
TXB2
ME729883
5283137
C05963
4526
-
glycocholate glucuronide (1)
-
ME729713
-
-
4533
-
androstenediol (3beta,17beta) monosulfate (1)
-
ME729611
13847309
-
4535
-
cortisone
Cortisone
ME729643
222786
C00762
4575
-
deoxycholic acid 12-sulfate*
-
ME729650
-
-
4580
-
cortolone glucuronide (1)
-
ME729644
-
-
4600
-
glycoursodeoxycholic acid sulfate (2)
-
ME729722
-
-
4610
-
sulfate of piperine metabolite C18H21NO3 (3)*
-
ME729866
-
-
4630
-
3-hydroxydecanoate
3-Hydroxydecanoic acid
ME729520
26612
-
4634.7
-
octadecadienedioate (C18:2-DC)*
Octadecanedioic acid
ME729811
-
-
4676
-
5alpha-androstan-3beta,17beta-diol monosulfate (2)
-
ME729582
-
-
4685
-
cortisol
Cortisol
ME729642
5754
C00735
4710
-
androstenediol (3alpha, 17alpha) monosulfate (2)
-
ME729607
-
-
4712
-
dehydroepiandrosterone sulfate (DHEA-S)
Dehydroepiandrosterone sulfate
ME729646
12594
C04555
4745
-
pregnenetriol sulfate*
-
ME729843
-
-
4749
-
glycocholenate sulfate*
Glycocholenate sulfate
ME729714
-
-
4750
-
taurocholenate sulfate*
Taurocholenate sulfate
ME729874
-
-
4750
-
glyco-beta-muricholate
Glyco-beta-muricholic acid
ME729708
-
-
4762
-
tauro-beta-muricholate
Tauro-beta-muricholic acid
ME729870
168408
-
4774
-
propyl 4-hydroxybenzoate
Propylparaben
ME729847
7175
D01422
4794
-
pelargonate (9:0)
Pelargonic acid
ME729825
8158
C01601
4798
-
17alpha-hydroxypregnenolone 3-sulfate
-
ME729467
152971
-
4800
-
deoxycholic acid glucuronide
-
ME729651
-
-
4800
-
metabolonic lactone sulfate
-
ME729768
-
-
4802
-
branched-chain, straight-chain, or cyclopropyl 10:...
Decenoic acid
ME729622
-
-
4805
-
glycochenodeoxycholate glucuronide (1)
Glycochenodeoxycholic acid 3-glucuronide
ME729711
-
-
4806
-
thyroxine
Thyroxine
ME729885
5819
C01829
4808
-
isoursodeoxycholate
Isoursodeoxycholic acid
ME729752
127601
C17662
4809
-
taurochenodeoxycholic acid 3-sulfate
Taurochenodeoxycholic acid 3-sulfate
ME729872
-
-
4809
-
lithocholate sulfate (1)
Lithocholic acid sulfate
ME729763
-
-
4811
-
glycochenodeoxycholate 3-sulfate
Glycochenodeoxycholic acid 3-sulfate
ME729710
-
-
4820
-
2-hydroxydecanoate
2-Hydroxycapric acid
ME729482
21488
-
4840
-
taurodeoxycholic acid 3-sulfate
Taurodeoxycholic acid 3-sulfate
ME729876
-
-
4850
-
epiandrosterone sulfate
Epiandrosterone
ME729669
9929317
-
4855
-
glycodeoxycholate 3-sulfate
Glycodeoxycholic acid 3-sulfate
ME729716
-
-
4875
-
octadecenedioate (C18:1-DC)
-
ME729812
-
-
4875
-
cis-4-decenoate (10:1n6)*
4Z-Decenoic acid
ME729639
5312351
-
4890
-
etiocholanolone glucuronide
Androsterone 3-glucuronide
ME729672
270605
-
4915
-
5alpha-androstan-3alpha,17beta-diol monosulfate (1...
-
ME729578
-
-
4925
-
ibuprofen
Ibuprofen
ME729742
3672
D00126
4925
-
5alpha-androstan-3alpha,17beta-diol 17-glucuronide
-
ME729576
-
-
4930
-
androsterone glucuronide
Androsterone 3-glucuronide
ME729613
114833
C11135
4953
-
(2 or 3)-decenoate (10:1n7 or n8)
Decenoic acid
ME729417
-
-
4990
-
pregnenediol sulfate (C21H34O5S)*
Pregnenolone sulfate
ME729841
-
-
5000
-
glycolithocholate sulfate*
Sulfoglycolithocholic acid
ME729719
72222
C11301
5011
-
glycohyocholate
Glycohyocholic acid
ME729717
-
-
5020
-
androsterone sulfate
5alpha-Androstane-3alpha-ol-17-one sulfate
ME729614
159663
-
5022
-
taurolithocholate 3-sulfate
Taurolithocholic acid sulfate
ME729877
440071
C03642
5027
-
lithocholic acid sulfate (2)
Lithocholic acid sulfate
ME729764
-
-
5028
-
glycoursodeoxycholate
Glycoursodeoxycholic acid
ME729720
12310288
-
5033
-
corticosterone
Corticosterone
ME729641
5753
C02140
5040
-
hyocholate
Hyocholic acid
ME729740
92805
C17649
5046
-
ursodeoxycholate
Ursodeoxycholic acid
ME729897
31401
C07880
5055
-
5alpha-pregnan-3beta,20alpha-diol monosulfate (2)
-
ME729584
-
-
5060
-
17alpha-hydroxypregnanolone glucuronide
-
ME729466
-
-
5071.9
-
5alpha-androstan-3alpha,17beta-diol monosulfate (2...
-
ME729579
-
-
5080
-
10-undecenoate (11:1n1)
10-Hendecenoic acid
ME729456
14891
C13910
5085.8
-
caprate (10:0)
Capric acid
ME729627
2969
C01571
5090.7
-
eicosenedioate (C20:1-DC)*
-
ME729667
-
-
5095
-
pregnenolone sulfate
Pregnenolone sulfate
ME729844
105074
-
5100
-
triclosan sulfate
-
ME729888
-
-
5118
-
perfluorooctanoate (PFOA)
Perfluorooctanoic acid
ME729827
9554
-
5130
-
5alpha-pregnan-3beta-ol,20-one sulfate
-
ME729586
-
-
5136
-
12,13-DiHOME
12,13-DiHOME
ME729459
10236635
C14829
5137
-
pregnanediol-3-glucuronide
Pregnanediol-3-glucuronide
ME729838
123796
-
5145
-
dodecadienoate (12:2)*
Dodecadienoic acid
ME729661
-
-
5146
-
taurocholate
Taurocholic acid
ME729873
6675
C05122
5150
-
pregnanolone/allopregnanolone sulfate
3alpha-Hydroxy-5beta-pregnane-20-one
ME729839
-
-
5160
-
glycocholate
Glycocholic acid
ME729712
10140
C01921
5163
-
cholate
Cholic acid
ME729634
221493
C00695
5165
-
12-HHTrE
12S-HHTrE
ME729461
5283141
C20388
5175
-
3-hydroxylaurate
3-Hydroxydodecanoic acid
ME729525
94216
-
5175
-
5alpha-pregnan-3beta,20beta-diol monosulfate (1)
-
ME729585
-
-
5180
-
9,10-DiHOME
9,10-DiHOME
ME729594
9966640
C14828
5180
-
androstenediol (3alpha, 17alpha) monosulfate (3)
-
ME729608
-
-
5180
-
eicosanedioate (C20-DC)
Eicosanedioic acid
ME729665
75502
-
5200.9
-
3b-hydroxy-5-cholenoic acid
3beta-Hydroxy-5-cholenoic acid
ME729541
92997
-
5205
-
5alpha-androstan-3alpha,17alpha-diol monosulfate
-
ME729575
-
-
5208
-
5-dodecenoate (12:1n7)
5-Dodecenoic acid
ME729568
5312378
-
5224
-
THC carboxylic acid glucuronide
-
ME729880
-
-
5224
-
glycochenodeoxycholate
Glycochenodeoxycholic acid
ME729709
12544
C05466
5236.1
-
16-hydroxypalmitate
Juniperic acid
ME729464
10466
C18218
5236.2
-
taurochenodeoxycholate
Taurochenodeoxycholic acid
ME729871
387316
C05465
5250
-
taurodeoxycholate
Taurodeoxycholic acid
ME729875
2733768
C05463
5257.4
-
branched-chain, straight-chain, or cyclopropyl 12:...
-
ME729623
-
-
5261
-
chenodeoxycholate
Chenodeoxycholic acid
ME729633
10133
C02528
5264
-
13-HODE + 9-HODE
HODE
ME729462
-
-
5275
-
3beta,7alpha-dihydroxy-5-cholestenoate
3beta,7alpha-Dihydroxy-5-cholestenoic acid
ME729542
3081084
C17335
5275
-
glycodeoxycholate
Glycodeoxycholic acid
ME729715
3035026
C05464
5281
-
7-HOCA
7alpha-Hydroxy-3-oxo-4-cholestenoic acid
ME729591
3081085
C17337
5288.1
-
tetradecadienoate (14:2)*
Tetradecadienoic acid
ME729879
5312409
-
5292
-
deoxycholate
Deoxycholic acid
ME729649
222528
C04483
5294
-
14-HDoHE/17-HDoHE
-
ME729463
-
-
5296
-
beta-citrylglutamate
Beta-Citryl-glutamic acid
ME729619
72715786
C20775
530
-
laurate (12:0)
Lauric acid
ME729758
3893
C02679
5300
-
12-HETE
12-HETE
ME729460
5312983
-
5326
-
3-hydroxymyristate
3-Hydroxytetradecanoic acid
ME729526
16064
-
5335
-
myristoleate (14:1n5)
Myristoleic acid
ME729774
5281119
C08322
5346.9
-
glycolithocholate
Glycolithocholic acid
ME729718
115245
C15557
5357.1
-
9-hydroxystearate
9-Hydroxy stearic acid
ME729595
9570127
-
5384
-
stearidonate (18:4n3)
Stearidonic acid
ME729860
5312508
C16300
5395
-
3beta-hydroxy-5-cholestenoate
Cholestenoic acid
ME729543
165511
C17333
5398
-
hexadecadienoate (16:2n6)
Hexadecadienoic acid
ME729728
13932172
-
5398
-
myristate (14:0)
Myristic acid
ME729773
11005
C06424
5440
-
eicosapentaenoate (EPA; 20:5n3)
Eicosapentaenoic acid
ME729666
446284
C06428
5450
-
linolenate (18:3n3 or 3n6)
Octadecatrienoic acid
ME729761
5280934
C06426
5450
-
palmitoleate (16:1n7)
Palmitoleic acid
ME729819
445638
C08362
5475
-
1-arachidonoyl-GPI* (20:4)*
LPI 20:4/0:0
ME729425
-
-
5482
-
1-linoleoyl-GPA (18:2)*
LPA 18:2/0:0
ME729436
-
-
5483
-
N-linoleoylserine*
-
ME729792
-
-
5492
-
1-linoleoyl-GPI* (18:2)*
LPI 18:2/0:0
ME729438
-
-
5494
-
(12 or 13)-methylmyristate (a15:0 or i15:0)
Isopentadecylic acid
ME729414
151014
-
5499
-
1-arachidonoyl-GPA (20:4)
LPA 20:4/0:0
ME729424
-
-
5499
-
3-hydroxyoleate*
-
ME729528
-
-
5508
-
2-hydroxypalmitate
2-Hydroxypalmitic acid
ME729487
92836
-
5511.2
-
heneicosapentaenoate (21:5n3)
Heneicosapentaenoic acid
ME729726
11998573
-
5514
-
1-linoleoyl-GPG (18:2)*
LPG 18:2/0:0
ME729437
-
-
5516
-
pentadecanoate (15:0)
Pentadecylic acid
ME729826
13849
C16537
5521
-
docosahexaenoate (DHA; 22:6n3)
LPC 22:6
ME729656
445580
C06429
5525
-
arachidonate (20:4n6)
Arachidonic acid
ME729616
444899
C00219
5535
-
linoleate (18:2n6)
Linoleic acid
ME729760
5280450
C01595
5535
-
10-heptadecenoate (17:1n7)
10Z-Heptadecenoic acid
ME729454
5312435
-
5555
-
1-palmitoyl-GPI* (16:0)
LPI 16:0/0:0
ME729448
-
-
5564
-
1-palmitoyl-GPG (16:0)*
LPG 16:0/0:0
ME729447
3300276
-
5570
-
docosapentaenoate (DPA; 22:5n3)
-
ME729657
6441454
C16513
5571
-
N-palmitoylglycine
N-Palmitoyl glycine
ME729795
151008
-
5580
-
dihomolinolenate (20:3n3 or 3n6)
Eicosatrienoic acid
ME729653
5280581
C03242
5596
-
1-oleoyl-GPI (18:1)
LPI 18:1/0:0
ME729443
-
-
5599
-
1-palmitoyl-GPA (16:0)
LPA 16:0/0:0
ME729446
6419701
C04036
5600
-
N-oleoylserine
NASer 18:1(9Z)
ME729793
-
-
5600
-
1-oleoyl-GPG (18:1)*
LPG 18:1/0:0
ME729442
-
-
5610
-
N-oleoyltaurine
N-Oleoyl taurine
ME729794
6437033
-
5610
-
palmitate (16:0)
Palmitic acid
ME729818
985
C00249
5618
-
docosapentaenoate (n6 DPA; 22:5n6)
Docosapentaenoic acid (22n-6)
ME729658
6441454
C16513
5624.5
-
oleate/vaccenate (18:1)
Oleic acid
ME729813
-
-
5655
-
nisinate (24:6n3)
THA
ME729807
11792612
-
5657
-
3-hydroxystearate
3-Hydroxystearic acid
ME729530
5282907
-
5674
-
adrenate (22:4n6)
Adrenic acid
ME729599
5497181
C16527
5678
-
(14 or 15)-methylpalmitate (a17:0 or i17:0)
Methylpalmitic acid
ME729415
-
-
5695
-
2-hydroxystearate
2-Hydroxystearic acid
ME729488
69417
C03045
5695
-
2-palmitoleoyl-GPC* (16:1)*
LPC 0:0/16:1
ME729499
-
-
5720
-
dihomolinoleate (20:2n6)
11Z,14Z-Eicosadienoic acid
ME729652
6439848
C16525
5730
-
margarate (17:0)
Margaric acid
ME729766
10465
-
5731
-
2,4-di-tert-butylphenol
2,4-Ditert-butylphenol
ME729472
-
-
5749
-
2-methylcitrate/homocitrate
Homocitric acid
ME729496
-
-
575
-
pristanate
Pristanic acid
ME729845
123929
-
5773
-
N-stearoylserine*
N-Stearoyl serine
ME729796
-
-
5777
-
10-nonadecenoate (19:1n9)
Nonadeca-10Z-enoic acid
ME729455
5312513
-
5780
-
N-stearoyltaurine
N-Stearoyl taurine
ME729797
168274
-
5782
-
1-stearoyl-GPI (18:0)
LPI 18:0/0:0
ME729452
-
-
5794
-
aconitate [cis or trans]
cis-Aconitic acid
ME729598
-
-
580
-
1-stearoyl-GPS (18:0)*
LPS 18:0/0:0
ME729453
9547101
-
5800
-
1-stearoyl-GPG (18:0)
LPG 18:0/0:0
ME729451
-
-
5816
-
citrate
Citric acid
ME729640
311
C00158
582
-
docosatrienoate (22:3n3)
13,16,19-Docosatrienoic acid
ME729659
5312556
C16534
5823
-
docosatrienoate (22:3n6)*
Docosatrienoic acid
ME729660
-
-
5850
-
stearate (18:0)
Stearic acid
ME729859
5281
C01530
5872
-
phytanate
Phytanic acid
ME729836
26840
C01607
5908
-
eicosenoate (20:1n9 or 1n11)
cis-Gondoic acid
ME729668
5282768
C16526
5950
-
(16 or 17)-methylstearate (a19:0 or i19:0)
Methyloctadecanoic acid
ME729416
3083779
-
5993
-
oxalate (ethanedioate)
Oxalic acid
ME729815
971
C00209
603
-
docosadienoate (22:2n6)
13Z,16Z-Docosadienoic acid
ME729655
5282807
C16533
6034
-
nonadecanoate (19:0)
Nonadecenoic acid
ME729808
12591
C16535
6068
-
1-palmitoleoylglycerol (16:1)*
MG 16:1
ME729445
-
-
6094
-
tartronate (hydroxymalonate)
Hydroxypropanedioic acid
ME729869
45
C02287
610
-
1-docosahexaenoylglycerol (22:6)
MG 22:6
ME729432
-
-
6150
-
linoleoyl ethanolamide
Linoleoyl-EA
ME729762
5283446
-
6150
-
tartarate
Tartaric acid
ME729868
444305
C00898
615.3
-
malate
Malic acid
ME729765
525
C00149
615.6
-
2-arachidonoylglycerol (20:4)
MG 20:4
ME729478
5282280
C13856
6170
-
1-pentadecanoylglycerol (15:0)
MG 15:0
ME729450
190750
-
6200
-
1-linolenoylglycerol (18:3)
MG 18:3
ME729435
53480978
-
6214
-
2-palmitoyl-GPC* (16:0)*
LPC 0:0/16:0
ME729500
15061532
-
6215
-
arachidate (20:0)
Arachidic acid
ME729615
10467
C06425
6240
-
1-arachidonylglycerol (20:4)
MG 20:4
ME729426
5282281
C13857
6250
-
2-linoleoylglycerol (18:2)
MG 18:2
ME729490
5365676
-
6250
-
glycerophosphoinositol*
sn-Glycero-3-phosphoinositol
ME729705
167572
-
630
-
palmitoyl ethanolamide
Palmitoyl-EA
ME729820
4671
C16512
6300
-
2-hydroxynervonate*
Hydroxynervonic acid
ME729485
5312783
-
6345
-
2-stearoyl-GPE (18:0)*
LPE 0:0/18:0
ME729501
-
-
6350
-
1-myristoylglycerol (14:0)
MG 16:3
ME729441
79050
C01885
6353.3
-
erucate (22:1n9)
cis-Erucic acid
ME729670
5281116
C08316
6355.6
-
phosphoethanolamine (PE)
Phosphoethanolamine
ME729835
1015
C00346
638
-
2-hydroxybehenate
2-Hydroxy behenic acid
ME729481
193484
-
6384
-
1-heptadecenoylglycerol (17:1)*
MG 17:1/0:0/0:0
ME729433
-
-
6390
-
2-aminoadipate
alpha-Aminoadipic acid
ME729475
469
C00956
639.2
-
1-dihomo-linolenylglycerol (20:3)
MG 20:3/0:0/0:0
ME729431
-
-
6400
-
guanidinosuccinate
Guanidinosuccinic acid
ME729724
97856
C03139
640.2
-
oleoyl ethanolamide
Oleoyl-EA
ME729814
5283454
-
6450
-
1-linoleoylglycerol (18:2)
MG 18:2
ME729439
5283469
-
6477
-
2-oleoylglycerol (18:1)
MG 0:0/18:1(9Z)/0:0
ME729498
5319879
-
6500
-
1-palmitoylglycerol (16:0)
MG 16:0/0:0/0:0
ME729449
14900
-
6550
-
1-oleoylglycerol (18:1)
MG 18:1/0:0/0:0
ME729444
5283468
-
6650
-
N-acetylglycine
N-Acetylglycine
ME729781
10972
-
731
-
5-oxoproline
Pyroglutamic acid
ME729574
7405
C01879
738.5
-
histidine
Histidine
ME729733
6274
C00135
755.9
-
urate
Uric acid
ME729895
1175
C00366
757.1
-
glycerol
Glycerol
ME729704
753
C00116
758
-
N-acetyl-beta-alanine
N-Acetyl-beta-alanine
ME729778
76406
C01073
773
-
2,3-dihydroxy-2-methylbutyrate
2,3-Dihydroxy-2-methylbutanoic acid
ME729470
301941
-
787
-
ethyl glucuronide
Ethyl glucuronide
ME729671
152226
-
793
-
N-acetyltaurine
N-Acetyltaurine
ME729785
159864
-
800
-
1,5-anhydroglucitol (1,5-AG)
1,5-Anhydrosorbitol
ME729422
64960
C07326
802
-
4-hydroxybenzoate
4-Hydroxybenzoic acid
ME729553
135
C00156
820
-
N-acetylthreonine
N-Acetylthreonine
ME729786
152204
-
821.6
-
N-delta-acetylornithine
N(5)-Acetyl-ornithine
ME729790
9920500
-
858
-
N-acetylalanine
N-Acetylalanine
ME729779
88064
C02847
861
-
S-methylcysteine
Methylcysteine
ME729854
24417
-
880
-
4-acetamidobutanoate
4-Acetamidobutanoic acid
ME729544
18189
C02946
894
-
Fibrinopeptide B (1-9)
-
ME729686
-
-
905
-
3-methylhistidine
3-Methylhistidine
ME729538
64969
C01152
906.3
-
levulinate (4-oxovalerate)
Levulinic acid
ME729759
11579
-
934.6
-
N6-succinyladenosine
Succinyladenosine
ME729805
165243
-
940
-
N-acetylcitrulline
N-Acetylcitrulline
ME729780
656979
C15532
940
-
vanillylmandelate (VMA)
Vanillylmandelic acid
ME729903
1245
C05584
941
-
propionylglycine (C3)
Propionylglycine
ME729846
98681
-
960
-
6-oxopiperidine-2-carboxylate
6-oxopiperidine-2-carboxylic acid
ME729590
3014237
-
965
-
histidylalanine
His-Ala
ME729734
351667
-
970
-
3-hydroxy-2-ethylpropionate
2-Ethyl-hydracrylic acid
ME729517
188979
-
975
-
O-sulfo-L-tyrosine
Sulfotyrosine
ME729810
514186
-
990
-
Analysis: HILIC NEGATIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
2,3-dihydroxyisovalerate
2,3-Dihydroxyisovaleric acid
ME729906
677
C04039
1050
-
2-hydroxy-4-(methylthio)butanoic acid
2-Hydroxy-4-(methylthio)butanoic acid
ME729907
-
-
1065
-
pyruvate
Pyruvic acid
ME729971
1060
C00022
1083
-
2-hydroxybutyrate/2-hydroxyisobutyrate
2-Hydroxybutyric acid/2-Hydroxyisobutyric acid
ME729908
-
-
1258
-
caffeic acid sulfate
-
ME729933
-
-
1307
-
dihydrocaffeate sulfate (2)
-
ME729937
-
-
1328
-
5-acetylamino-6-formylamino-3-methyluracil
5-Acetylamino-6-formylamino-3-methyluracil
ME729924
108214
C16365
1424
-
lactate
Lactic acid
ME729953
612
C00186
1469
-
3-hydroxybutyrate (BHBA)
3-Hydroxybutyric acid
ME729919
441
C01089
1480
-
erythritol
Erythritol
ME729939
222285
C00503
1491
-
2-O-methylascorbic acid
2-O-Methylascorbic acid
ME729913
99779
-
1512
-
2R,3R-dihydroxybutyrate
4-Deoxyerythronic acid
ME729914
13120901
-
1543
-
3-hydroxyisobutyrate
3-Hydroxyisobutyric acid
ME729920
87
C06001
1619
-
orotate
Orotic acid
ME729966
967
C00295
1638.1
-
2S,3R-dihydroxybutyrate
4-Deoxythreonic acid
ME729915
10964471
-
1660
-
allantoin
Allantoin
ME729925
204
C02350
1672
-
5-acetylamino-6-amino-3-methyluracil
5-Acetylamino-6-amino-3-methyluracil
ME729923
88299
C16366
1710
-
xylose
Xylose
ME729981
135191
C00181
1727
-
ribitol
Ribitol
ME729974
6912
C00474
1789.6
-
2-keto-3-deoxy-gluconate
2-Dehydro-3-deoxy-D-gluconic acid
ME729912
161227
C00204
1900
-
dihydroorotate
4,5-Dihydroorotic acid
ME729938
648
C00337
1910
-
alpha-ketoglutaramate*
2-Keto-glutaramic acid
ME729927
48
-
1916
-
arabitol/xylitol
Arabitol
ME729929
-
-
1932.4
-
N-acetylserine
N-Acetylserine
ME729964
65249
-
2000
-
xanthine
Xanthine
ME729980
1188
C00385
2023
-
ascorbic acid 3-sulfate*
-
ME729932
11425365
-
2025
-
fructose
Fructose
ME729942
5984
C00095
2065
-
glycerate
Glyceric acid
ME729949
752
C00258
2070.4
-
hydantoin-5-propionate
Hydantoin-5-propionic acid
ME729952
782
C05565
2080
-
N-acetylglutamine
N-Acetylglutamine
ME729963
182230
C02716
2140
-
pentose acid*
Valeric acid
ME729968
-
-
2180
-
erythronate*
Erythronic acid
ME729940
2781043
-
2186
-
mannose
Mannose
ME729958
18950
C00159
2200
-
3,4-dihydroxybutyrate
3,4-Dihydroxybutyric acid
ME729916
-
-
2204
-
orotidine
Orotidine
ME729967
92751
-
2250
-
carboxyibuprofen glucuronide*
-
ME729934
-
-
2294
-
mannitol/sorbitol
Sorbitol
ME729956
5780
C00794
2320
-
decadienedioic acid (C10:2-DC)
-
ME729936
-
-
2329.7
-
glucose
Glucose
ME729946
5793
C00031
2342
-
threonate
Threonic acid
ME729979
151152
C01620
2384
-
ribonate
Ribonic acid
ME729975
5460677
C01685
2425
-
quinate
Quinic acid
ME729972
6508
C00296
2432.9
-
succinoyltaurine
-
ME729978
-
-
2572
-
suberate (C8-DC)
Suberic acid
ME729976
10457
C08278
2577.6
-
citraconate/glutaconate
Citraconic acid/Glutaconic acid
ME729935
-
-
2600
-
maleate
Maleic acid
ME729954
444266
C01384
2640
-
3-methylglutaconate
3E-Methylglutaconic acid
ME729922
1551553
-
2700
-
alpha-ketoglutarate
2-Oxoglutaric acid
ME729928
51
C00026
2700
-
arabonate/xylonate
Arabinonic acid/Xylonic acid
ME729930
-
-
2700
-
mannonate*
Mannonic acid
ME729957
3246006
-
2736
-
pimelate (C7-DC)
Pimelic acid
ME729970
385
C02656
2745
-
gulonate*
Gulonic acid
ME729950
152304
C00257
2750
-
ethylmalonate
Ethylmalonic acid
ME729941
11756
-
2785
-
methylsuccinate
Methylsuccinic acid
ME729960
10349
-
2800
-
heptenedioate (C7:1-DC)*
-
ME729951
-
-
2816
-
3-hydroxy-3-methylglutarate
3-Hydroxymethylglutaric acid
ME729917
1662
C03761
2850
-
3-methyladipate
3-Methyladipic acid
ME729921
12292
-
2865
-
glutarate (C5-DC)
Glutaric acid
ME729948
743
C00489
2900
-
gluconate
Gluconic acid
ME729945
10690
C00257
2922
-
quinolinate
Quinolinic acid
ME729973
1066
C03722
3000
-
ascorbic acid 2-sulfate
-
ME729931
86484
-
3042
-
methylmalonate (MMA)
Methylmalonic acid
ME729959
487
C02170
3078.4
-
fumarate
Fumaric acid
ME729943
444972
C00122
3084
-
galactonate
Galactonic acid
ME729944
128869
C00880
3085
-
3-hydroxyadipate*
3-Hydroxy-adipic acid
ME729918
151913
-
3131
-
N-acetylaspartate (NAA)
N-Acetylaspartic acid
ME729962
65065
C01042
3143
-
succinate
Succinic acid
ME729977
1110
C00042
3149
-
glucuronate
Glucuronic acid
ME729947
444791
C00191
3233.3
-
maltose
Maltose
ME729955
10991489
C00208
3329.4
-
2-hydroxyglutarate
2-Hydroxyglutaric acid
ME729909
43
C02630
3352.8
-
myo-inositol
Myo-inositol
ME729961
892
C00137
3506.3
-
perfluorooctanesulfonate (PFOS)
Perfluorooctanesulfonic acid
ME729969
74483
C18142
662
-
2,2'-Methylenebis(6-tert-butyl-p-cresol)
-
ME729905
8398
-
703
-
2-hydroxyphenylacetate
2-Hydroxyphenylacetic acid
ME729911
11970
C05852
858.6
-
N-formylanthranilic acid
Formylanthranilic acid
ME729965
101399
C05653
900
-
2-hydroxyheptanoate*
2-Hydroxy enanthoic acid
ME729910
2750949
-
925
-
alpha-ketobutyrate
3-Methyl pyruvic acid
ME729926
58
C00109
940
-
UCSD Metabolomics Workbench, a resource sponsored by the Common Fund of the National Institutes of Health
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