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Return to study ST001515 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
3-formylindole
1H-Indole-3-carboxaldehyde
ME364908
10256
C08493
2736
146.06
1-methyl-5-imidazoleacetate
1-Methyl-5-imidazoleacetic acid
ME364892
6451814
-
1989
141.0659
1-methyladenosine
1-Methyladenosine
ME365006
27476
C02494
2120
282.1197
1-methylhistidine
1-Methylhistidine
ME364893
92105
C01152
2755
170.0924
N1-methylinosine
1-Methylinosine
ME365007
65095
-
1430
283.1037
1-methylnicotinamide
1-Methyl nicotinamide
ME364894
10129985
C02918
1940
137.0709
S-1-pyrroline-5-carboxylate
1-Pyrroline-5-carboxylic acid
ME365042
1196
C04322
1528
114.055
S-methylcysteine sulfoxide
2-amino-3-methanesulfinylpropanoic acid
ME365046
82142
-
900
152.0376
2-aminobutyrate
2-Aminobutyric acid
ME364896
439691
C02261
2059
104.0706
2-aminoheptanoate
2-Aminoheptanoic acid
ME364897
227939
-
3160
146.1176
2-methylbutyrylglycine (C5)
2-Methylbutyrylglycine
ME364899
193872
-
2000
160.0968
2-methylserine
2-Methylserine
ME364900
94309
C02115
1652
120.0655
2'-O-methylcytidine
2'-O-Methylcytidine
ME364901
150971
-
2411
258.1085
2-oxoarginine*
2-Oxoarginine
ME364902
558
C03771
1760
174.0873
2-piperidinone
2-Piperidinone
ME364903
12665
-
1675
100.0757
2-pyrrolidinone
2-Pyrrolidinone
ME364904
12025
-
1262
86.06
3-amino-2-piperidone
3-Amino-2-piperidone
ME364906
5200225
-
2065
115.0866
3-aminoisobutyrate
3-Aminoisobutanoic acid
ME364907
64956
C05145
2190
104.0706
3-(cystein-S-yl)acetaminophen*
3-(Cystein-S-yl)acetaminophen
ME364905
5233914
-
2420
271.0747
deoxycarnitine
3-Dehydroxycarnitine
ME364952
134
C01181
2052
146.1176
3-hydroxystachydrine*
3-Hydroxystachydrine
ME364910
442640
-
1049
160.0968
3-methoxytyrosine
3-Methoxytyrosine
ME364911
1670
-
2555
212.0917
3-methylhistidine
3-Methylhistidine
ME364913
64969
C01152
2670
170.0924
3-phosphoglycerate
3-Phosphoglyceric acid
ME364914
724
C00597
590
187.0002
cysteine sulfinic acid
3-Sulfino-alanine
ME364947
109
C00606
597
154.0169
4-guanidinobutanoate
4-Guanidinobutanoic acid
ME364916
500
C01035
2320
146.0924
5-(galactosylhydroxy)-L-lysine
5-(Galactosylhydroxy)-lysine
ME364917
-
-
2755
325.1606
5-methylthioadenosine (MTA)
5'-Methylthioadenosine
ME364918
439176
C00170
2752
298.0968
7-methylguanine
7-Methylguanine
ME364919
11361
C02242
2175
166.0723
4-acetamidophenol
Acetaminophen
ME364915
1983
C06804
1670
152.0706
adenine
Adenine
ME364921
190
C00147
2221
136.0618
adenosine
Adenosine
ME364922
60961
C00212
2169
268.104
alanine
Alanine
ME364925
5950
C00041
1700
90.055
alliin
Alliin
ME364926
87310
C08265
1470
178.0532
AMP
AMP
ME364923
6083
C00020
1013
348.0704
arginine
Arginine
ME364928
232
C00062
2825
175.119
argininate*
Argininic acid
ME364927
160437
-
2150
176.103
asparagine
Asparagine
ME364929
6267
C00152
1225
133.0608
(N(1) + N(8))-acetylspermidine
Asparagine
ME364888
-
-
3080
188.1757
aspartate
Aspartic acid
ME364930
5960
C00049
1165
134.0448
N-acetylglucosaminylasparagine
Aspartylglycosamine
ME365020
123826
C04540
1212
336.1402
beta-alanine
beta-Alanine
ME364931
239
C00099
1905
90.055
betaine
Betaine
ME364932
247
C00719
1064
118.0863
caffeine
Caffeine
ME364934
2519
C07481
2106
195.0877
acetylcarnitine (C2)
CAR 2:0
ME364920
1
C02571
2282
204.123
propionylcarnitine (C3)
CAR 3:0
ME365039
107738
C03017
2590
218.1387
isobutyrylcarnitine (C4)
CAR 3:0;2Me
ME364990
168379
-
2810
232.1543
butyrylcarnitine (C4)
CAR 4:0
ME364933
439829
C02862
2860
232.1543
2-methylbutyrylcarnitine (C5)
CAR 4:0;2Me
ME364898
6426901
-
3050
246.17
isovalerylcarnitine (C5)
CAR 4:0;3Me
ME364992
6426851
-
3085
246.17
(R)-3-hydroxybutyrylcarnitine
CAR 4:0;3OH
ME364889
53481617
-
2400
248.1493
(S)-3-hydroxybutyrylcarnitine
CAR 4:0;3OH
ME364890
-
-
2340
248.1493
tiglyl carnitine (C5)
CAR 4:1;2Me
ME365054
22833596
-
2962
244.1543
hexanoylcarnitine (C6)
CAR 6:0
ME364980
6426853
-
3358
260.1856
3-hydroxyhexanoylcarnitine (1)
CAR 6:0;3OH
ME364909
-
-
2918
276.1806
succinylcarnitine (C4)
CAR DC4:0
ME365049
71464481
-
2291
262.1285
adipoylcarnitine (C6-DC)
CAR DC5:0
ME364924
71296139
-
2570
290.1598
glutaroylcarnitine (C5)
CAR DC5:0
ME364976
71464488
-
2393
276.1442
3-methylglutarylcarnitine (2)
CAR DC5:0;3Me
ME364912
128145
-
2687
290.1598
carnitine
Carnitine
ME364936
10917
C00318
1978
162.1125
choline
Choline
ME364937
305
C00114
1961
104.107
phosphocholine
Choline phosphate
ME364938
1014
C00588
700
184.0733
citrulline
Citrulline
ME364939
9750
C00327
1520
176.103
cotinine
Cotinine
ME364940
854019
-
2213
177.1022
creatine
Creatine
ME364941
586
C00300
1947
132.0768
creatinine
Creatinine
ME364942
588
C00791
2055
114.0662
cysteinylglycine
Cys-Gly
ME364949
439498
C01419
2132
179.0485
cys-gly, oxidized
CYS-GLY, oxidized
ME364943
333293
-
2947
355.0741
cystathionine
Cystathionine
ME364944
439258
C02291
2270
223.0747
cysteine
Cysteine
ME364945
5862
C00097
1475
122.027
cysteine s-sulfate
Cysteine-S-sulfate
ME364946
115015
C05824
565
201.9838
cysteinylglycine disulfide*
Cysteinylglycine disulfide
ME364950
-
-
2547
298.0526
cystine
Cystine
ME364951
67678
C00491
2000
241.0311
dimethylarginine (ADMA + SDMA)
Dimethylarginine
ME364953
123831
C03626
2850
203.1503
dimethylglycine
Dimethylglycine
ME364954
673
C01026
1104
104.0706
ectoine
Ectoine
ME364955
126041
C06231
1980
143.0815
gamma-glutamyl-epsilon-lysine
Epsilon-(gamma-Glutamyl)-lysine
ME364962
7015685
-
2725
276.1554
ergothioneine
Ergothioneine
ME364956
3032311
C05570
850
230.0958
formiminoglutamate
Formiminoglutamic acid
ME364957
439233
C00439
1880
175.0713
fructosyllysine
Fructosyllysine
ME364958
123708
-
2784
309.1656
gamma-glutamyl-2-aminobutyrate
gamma-Glutamyl-2-aminobutanoate
ME364959
-
-
2380
233.1132
gamma-glutamylglutamate
gamma-Glutamylglutamic acid
ME364963
92865
C05282
1775
277.103
gamma-glutamylglutamine
gamma-Glutamylglutamine
ME364964
150914
C05283
1430
276.119
gamma-glutamylglycine
gamma-Glutamylglycine
ME364965
165527
-
1535
205.0819
gamma-glutamylhistidine
gamma-Glutamylhistidine
ME364966
7017195
-
2740
285.1194
gamma-glutamylisoleucine*
gamma-Glutamylisoleucine
ME364967
14253342
-
2940
261.1445
gamma-glutamyl-alpha-lysine
gamma-Glutamyllysine
ME364960
65254
-
2784
276.1554
gamma-glutamylmethionine
gamma-Glutamylmethionine
ME364968
7009567
-
2640
279.1009
gamma-glutamylthreonine
gamma-Glutamylthreonine
ME364969
76078708
-
1750
249.1081
gamma-glutamyltyrosine
gamma-Glutamyltyrosine
ME364970
94340
-
2518
311.1238
gamma-glutamylvaline
gamma-Glutamylvaline
ME364971
7015683
-
2700
247.1289
glutamate
Glutamic acid
ME364972
611
C00025
1500
148.0604
glutamine
Glutamine
ME364973
5961
C00064
1291
147.0764
glycine
Glycine
ME364979
750
C00037
1375
76.0393
hexanoylglutamine
Hexanoylglutamine
ME364981
-
-
2629
245.1496
homoarginine
Homoarginine
ME364982
9085
C01924
2882
189.1346
hydroxyasparagine
Hydroxyasparagine
ME364984
97663
C03124
1149
149.0557
hydroxyproline
Hydroxyproline
ME365055
5810
C01157
1064
132.0655
1-ribosyl-imidazoleacetate*
Imidazoleacetic acid riboside
ME364895
5117448
C05131
2006
259.0925
imidazole lactate
Imidazolelactic acid
ME364987
440129
C05568
2040
157.0608
iminodiacetate (IDA)
Iminodiacetate
ME364988
8897
C19911
830
134.0448
methyl indole-3-acetate
Indole-3-methyl acetate
ME365001
74706
-
3380
190.0863
indolin-2-one
Indolin-2-one
ME364989
321710
C12312
2575
134.06
isoleucine
Isoleucine
ME364991
6306
C00407
2800
132.1019
kynurenine
Kynurenine
ME364993
161166
C00328
2739
209.0921
lanthionine
Lanthionine
ME364994
98504
-
1730
209.0591
tryptophan betaine
Lenticin
ME365060
442106
C09213
2673
247.1441
leucylalanine
Leu-Ala
ME364996
259321
-
2801
203.139
leucine
Leucine
ME364995
6106
C00123
2864
132.1019
lysine
Lysine
ME364997
5962
C00047
2850
147.1128
methionine
Methionine
ME364998
6137
C00073
2526
150.0583
methionine sulfone
Methionine sulfone
ME364999
69961
-
1250
182.0482
methionine sulfoxide
Methionine sulfoxide
ME365000
158980
C02989
1272
166.0533
1-methyl-4-imidazoleacetate
Methylimidazoleacetic acid
ME364891
75810
C05828
2064
141.0659
N1-Methyl-4-pyridone-3-carboxamide
N1-Methyl-4-pyridone-3-carboxamide
ME365005
440810
C05843
1260
153.0659
N2-acetyl,N6-methyllysine
N2-Acetyl,N6-methyllysine
ME365009
-
-
2168
203.139
N2,N2-dimethylguanosine
N2,N2-Dimethylguanosine
ME365008
92919
-
2210
312.1303
N4-acetylcytidine
N4-Acetylcytidine
ME365010
107461
-
1580
286.1034
N6-methyllysine
N(6)-Methyllysine
ME365013
164795
C02728
2831
161.1285
N6,N6-dimethyllysine
N(6),N(6)-Dimethyl-lysine
ME365012
193344
C05545
2831
175.1441
N6,N6,N6-trimethyllysine
N-6-Trimethyllysine
ME365011
440120
C03793
2825
189.1598
N-acetyl-1-methylhistidine*
N-Acetyl-3-methylhistidine
ME365014
193270
-
2100
212.1028
N-acetyl-3-methylhistidine*
N-Acetyl-3-methylhistidine
ME365015
193270
-
2056
212.103
N-acetylalliin
N-Acetylalliin
ME365016
-
-
1348
220.0638
N-acetylarginine
N-Acetylarginine
ME365017
67427
C02562
2245
217.1295
N-acetylcarnosine
N-Acetylcarnosine
ME365018
9903482
-
2141
269.1244
N-acetylglucosamine/N-acetylgalactosamine
N-Acetylhexosamine
ME365019
24139
-
715
222.0972
N-acetyl-isoputreanine
N-Acetylisoputreanine
ME365021
-
-
2305
203.139
N-acetylneuraminate
N-Acetylneuraminic acid
ME365022
439197
C00270
660
310.1133
N-acetylputrescine
N-Acetylputrescine
ME365023
122356
C02714
2230
131.1179
N-acetyltryptophan
N-Acetyl-tryptophan
ME365024
700653
C03137
2640
247.1077
carboxyethyl-GABA
N-Carboxyethyl-gamma-aminobutyric acid
ME364935
2572
-
2085
176.0917
nicotinamide
Niacinamide
ME365025
936
C00153
1942
123.0553
N-methylhydroxyproline
N-Methyl-4-hydroxyproline
ME365027
-
-
1145
146.0812
N-methylalanine
N-Methylalanine
ME365026
5288725
C02721
1580
104.0706
N-methylpipecolate
N-methyl pipecolic acid
ME365028
11286529
-
1932
144.1019
N-methylproline
N-Methyl-proline
ME365029
557
-
1335
130.0863
N,N-dimethylalanine
N,N-Dimethylalanine
ME365004
5488191
-
1370
118.0863
N,N,N-trimethyl-5-aminovalerate
N,N,N-trimethyl-5-aminovalerate
ME365002
-
-
2186
160.1332
N,N,N-trimethyl-alanylproline betaine (TMAP)
N,N,N-Trimethyl-alanylproline betaine
ME365003
-
-
2470
229.1547
ornithine
Ornithine
ME365030
6262
C00077
2800
133.0972
phenylalanine
Phenylalanine
ME365032
6140
C00079
2878
166.0863
phosphoethanolamine (PE)
Phosphoethanolamine
ME365034
1015
C00346
700
142.0264
phosphate
Phosphoric acid
ME365033
1061
C00009
576
98.9842
picolinoylglycine
Picolinoylglycine
ME365035
11788622
-
1945
181.0608
pipecolate
Pipecolic acid
ME365036
849
C00408
2200
130.0863
prolylhydroxyproline
Pro-hydroxyPro
ME365037
11673055
-
2128
229.1183
proline
Proline
ME365038
145742
C00148
1603
116.0706
pyridoxal
Pyridoxal
ME365040
1050
C00250
2343
168.0655
pyroglutamine*
Pyroglutamine
ME365041
134508
-
1900
129.0659
sarcosine
Sarcosine
ME365043
1088
C00213
1280
90.055
serine
Serine
ME365044
5951
C00065
1239
106.0499
serotonin
Serotonin
ME365045
5202
C00780
2550
177.1022
cysteine-glutathione disulfide
S-Glutathionyl-cysteine
ME364948
4247235
-
2465
427.0952
homostachydrine*
(S)-Homostachydrine
ME364983
441447
C08283
1750
158.1176
glycerophosphorylcholine (GPC)
sn-Glycero-3-phosphocholine
ME364978
71920
C00670
672
258.1101
glycerophosphoethanolamine
sn-Glycero-3-phosphoethanolamine
ME364977
123874
C01233
659
216.0632
spermidine
Spermidine
ME365047
1102
C00315
3355
146.1652
stachydrine
Stachydrine
ME365048
115244
C10172
1440
144.1019
taurine
Taurine
ME365050
1123
C00245
660
126.022
theobromine
Theobromine
ME365051
5429
C07480
1600
181.072
thioproline
Thioproline
ME365052
93176
-
1250
134.027
threonine
Threonine
ME365053
6288
C00188
1514
120.0655
trigonelline (N'-methylnicotinate)
Trigonelline
ME365057
5570
C01004
1388
138.055
trimethylamine N-oxide
Trimethylamine N-oxide
ME365058
1145
C01104
2100
76.0757
tryptophan
Tryptophan
ME365059
6305
C00078
2986
205.0972
tyrosine
Tyrosine
ME365061
6057
C00082
2430
182.0812
urea
Urea
ME365062
1176
C00086
700
121.072
trans-urocanate
Urocanic acid
ME365056
736715
C00785
2285
139.0502
valine
Valine
ME365063
6287
C00183
2479
118.0863
xanthurenate
Xanthurenic acid
ME365064
5699
C02470
2236
206.0448
gamma-glutamylcitrulline*
-
ME364961
-
-
1644
305.1456
glutamine conjugate of C6H10O2 (1)*
-
ME364974
-
-
2262
243.1339
glutamine conjugate of C7H12O2*
-
ME364975
-
-
2780
257.1496
hydroxy-CMPF*
-
ME364985
-
-
2920
239.0914
hydroxy-N6,N6,N6-trimethyllysine*
-
ME364986
-
-
2759
205.1547
phenylacetylcarnitine
-
ME365031
101724840
-
3092
280.1543
Analysis: Reversed phase POSITIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
linoleoylcholine*
alpha-Linoleoylcholine
ME365105
-
-
1388
366.3367
alpha-tocopherol
alpha-Tocopherol
ME365074
14985
C02477
2522
430.3782
arachidonoylcholine
Arachidonoylcholine
ME365076
-
-
1390
390.3367
gamma-tocopherol/beta-tocopherol
beta-tocopherol
ME365099
-
-
2384
416.3643
bilirubin (E,Z or Z,E)*
Bilirubin
ME365081
5799469
-
1265
585.2708
biliverdin
Biliverdin
ME365082
5353439
C00500
1016
583.2551
campesterol
Campesterol
ME365083
173183
C01789
2873
383.3672
decanoylcarnitine (C10)
CAR 10:0
ME365091
10245190
-
1130
316.2482
3-hydroxydecanoylcarnitine
CAR 10:0;3OH
ME365068
-
-
961
332.2432
3-decenoylcarnitine
CAR 10:1
ME365067
-
-
1045
314.2326
cis-4-decenoylcarnitine (C10:1)
CAR 10:1
ME365090
-
-
1057
314.2326
undecenoylcarnitine (C11:1)
CAR 11:1
ME365129
-
-
1069
328.2482
laurylcarnitine (C12)
CAR 12:0
ME365101
10427569
-
1235
344.2795
5-dodecenoylcarnitine (C12:1)
CAR 12:1(5)
ME365072
-
-
1135
342.2639
myristoylcarnitine (C14)
CAR 14:0
ME365108
6426854
-
1350
372.3108
myristoleoylcarnitine (C14:1)*
CAR 14:1
ME365107
90659872
-
1316
370.2947
palmitoylcarnitine (C16)
CAR 16:0
ME365117
461
C02990
1425
400.3421
palmitoleoylcarnitine (C16:1)*
CAR 16:1
ME365116
71464547
-
1357
398.3265
margaroylcarnitine (C17)*
CAR 17:0
ME365106
-
-
1424
414.3578
stearoylcarnitine (C18)
CAR 18:0
ME365127
6426855
-
1485
428.3734
oleoylcarnitine (C18)
CAR 18:1
ME365114
6441392
-
1423
426.3578
3-hydroxyoleoylcarnitine
CAR 18:1(9Z);3OH
ME365069
-
-
1406
442.3527
linoleoylcarnitine (C18:2)*
CAR 18:2
ME365104
6450015
-
1430
424.3421
linolenoylcarnitine (C18:3)*
CAR 18:3
ME365103
-
-
1310
422.3265
arachidoylcarnitine (C20)*
CAR 20:0
ME365077
-
-
1512
456.4047
eicosenoylcarnitine (C20:1)*
CAR 20:1
ME365098
-
-
1484
454.3891
dihomo-linoleoylcarnitine (C20:2)*
CAR 20:2
ME365095
-
-
1436
452.3734
dihomo-linolenoylcarnitine (C20:3n3 or 6)*
CAR 20:3
ME365093
-
-
1392
450.3578
arachidonoylcarnitine (C20:4)
CAR 20:4
ME365075
-
-
1353
448.3422
behenoylcarnitine (C22)*
CAR 22:0
ME365078
-
-
1561
484.436
adrenoylcarnitine (C22:4)*
CAR 22:4
ME365073
-
-
1415
476.3734
docosahexaenoylcarnitine (C22:6)*
CAR 22:6
ME365096
-
-
1349
472.3422
lignoceroylcarnitine (C24)*
CAR 24:0
ME365102
-
-
1603
512.4673
nervonoylcarnitine (C24:1)*
CAR 24:1
ME365109
-
-
1602
510.4517
cerotoylcarnitine (C26)*
CAR 26:0
ME365087
-
-
1649
540.4986
ximenoylcarnitine (C26:1)*
CAR 26:1
ME365130
-
-
1607
538.483
octanoylcarnitine (C8)
CAR 8:0
ME365113
123701
C02838
950
288.2169
nonanoylcarnitine (C9)
CAR 9:0
ME365110
-
-
1003
302.2326
octadecanedioylcarnitine (C18-DC)*
CAR DC18:0
ME365111
-
-
1227
458.3476
octadecenedioylcarnitine (C18:1-DC)*
CAR DC18:1
ME365112
-
-
1180
456.332
carotene diol (1)
Carotene diol
ME365084
-
-
1720
568.4276
carotene diol (2)
Carotene diol
ME365085
-
-
1904
568.4279
carotene diol (3)
Carotene diol
ME365086
-
-
1948
568.4279
cetirizine
Cetirizine
ME365088
2678
C07778
1052
389.1627
4-cholesten-3-one
Cholestenone
ME365070
91477
C00599
2520
385.3465
cholesterol
Cholesterol
ME365089
11025495
C00187
2707
369.3516
beta-cryptoxanthin
Cryptoxanthin
ME365079
6384256
-
2560
552.4326
delta-tocopherol
delta-Tocopherol
ME365092
92094
C14151
2259
402.3492
palmitoyl-sphingosine-phosphoethanolamine (d18:1/1...
EPC 18:1;O2/16:0
ME365119
-
-
2207
661.5279
heme
Heme
ME365100
26945
C00032
1124
616.1762
1-oleoyl-GPS (18:1)
LPS 18:1/0:0
ME365065
9547099
-
1555
524.2983
oleoylcholine
Oleoylcholine
ME365115
-
-
1449
368.3523
palmitoylcholine
Palmitoylcholine
ME365118
151731
-
1482
342.3367
piperine
Piperine
ME365120
638024
C03882
1168
286.1438
1-stearoyl-2-oleoyl-GPS (18:0/18:1)
PS 18:0/18:1
ME365066
9547087
-
3000
790.5593
retinal
Retinal
ME365121
638015
C00376
1666
285.2213
retinol (Vitamin A)
Retinol
ME365122
445354
C00473
1636
269.2264
beta-sitosterol
Sitosterol
ME365080
222284
C01753
3054
397.3829
solanidine
Solanidine
ME365123
65727
C06543
1010
398.3418
sphingadienine
Sphingadienine
ME365124
6449795
-
1350
298.2741
sphinganine
Sphinganine
ME365125
3126
C00836
1413
302.3054
sphingosine
Sphingosine
ME365126
5353955
C00319
1393
300.2897
stearoylcholine*
Stearoylcholine
ME365128
-
-
1520
370.368
4-methylnonanoylcarnitine
-
ME365071
-
-
1055
316.2482
dihomo-linolenoyl-choline
-
ME365094
-
-
1424
392.3523
docosahexaenoylcholine
-
ME365097
-
-
1378
414.3367
Analysis: Reversed phase NEGATIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
10-undecenoate (11:1n1)
10-Hendecenoic acid
ME365138
14891
C13910
5085.8
183.1391
10-heptadecenoate (17:1n7)
10Z-Heptadecenoic acid
ME365136
5312435
-
5555
267.233
dihomolinoleate (20:2n6)
11Z,14Z-Eicosadienoic acid
ME365285
6439848
C16525
5730
307.2643
12,13-DiHOME
12,13-DiHOME
ME365140
10236635
C14829
5137
313.2384
docosatrienoate (22:3n3)
13,16,19-Docosatrienoic acid
ME365291
5312556
C16534
5823
333.2799
docosadienoate (22:2n6)
13Z,16Z-Docosadienoic acid
ME365287
5282807
C16533
6034
335.2956
1,5-anhydroglucitol (1,5-AG)
1,5-Anhydrosorbitol
ME365135
64960
C07326
802
163.0612
1-carboxyethylphenylalanine
1-Carboxyethylphenylalanine
ME365144
-
-
2844
236.0928
1-carboxyethylvaline
1-Carboxyethylvaline
ME365145
-
-
2008
188.0928
1H-indole-7-acetic acid
1H-Indole-7-acetic acid
ME365146
-
-
2862
174.0561
21-hydroxypregnenolone disulfate
21-Hydroxypregnenolone
ME365155
134595
-
3935
245.0671
2,3-dihydroxy-2-methylbutyrate
2,3-Dihydroxy-2-methylbutanoic acid
ME365151
301941
-
787
133.0506
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*
2,3-Dihydroxy-5-methylthio-4-pentenoic acid
ME365152
-
-
1156
177.0227
2,3-diphosphoglycerate
2,3-Diphosphoglyceric acid
ME365153
186004
C01159
555
264.952
2,6-dihydroxybenzoic acid
2,6-Dihydroxybenzoic acid
ME365154
9338
-
2575
153.0193
2-acetamidophenol sulfate
2-Acetamidophenol sulfate
ME365156
181671
-
2251
230.0129
2-aminophenol sulfate
2-Aminophenyl sulfate
ME365157
181670
-
1677
188.0023
3-hydroxy-2-ethylpropionate
2-Ethyl-hydracrylic acid
ME365181
188979
-
975
117.0557
2-hydroxy-3-methylvalerate
2-Hydroxy-3-methyl-pentanoic acid
ME365158
164623
-
1800
131.0714
2-hydroxyacetaminophen sulfate*
2-Hydroxyacetaminophen sulfate
ME365159
86290013
-
1674
246.0078
2-hydroxybehenate
2-Hydroxy behenic acid
ME365161
193484
-
6384
355.3218
2-hydroxydecanoate
2-Hydroxycapric acid
ME365162
21488
-
4840
187.134
2-hydroxyarachidate*
2-Hydroxyeicosanoic acid
ME365160
5225199
-
5990
327.2905
alpha-hydroxycaproate
2-Hydroxyhexanoic acid
ME365238
99824
-
1920
131.0714
alpha-hydroxyisocaproate
2-Hydroxyisocaproic acid
ME365239
83697
C03264
1840
131.0714
2-hydroxyoctanoate
2-Hydroxyoctanoic acid
ME365164
94180
-
3736.8
159.1027
2-hydroxypalmitate
2-Hydroxypalmitic acid
ME365165
92836
-
5511.2
271.2279
2-hydroxyphenylacetate
2-Hydroxyphenylacetic acid
ME365166
11970
C05852
2164.6
151.0401
2-hydroxyphytanate*
2-Hydroxyphytanic acid
ME365167
189026
-
5751
327.2905
2-hydroxystearate
2-Hydroxystearic acid
ME365168
69417
C03045
5695
299.2592
2-methoxyacetaminophen glucuronide*
2-Methoxyacetaminophen glucuronide
ME365169
14367271
-
1633
356.0987
2-methoxyacetaminophen sulfate*
2-Methoxyacetaminophen sulfate
ME365170
86290014
-
1949
260.0234
2-naphthol sulfate
2-Naphthyl sulfate
ME365171
74428
-
3658
223.0071
3-(3-hydroxyphenyl)propionate
3-(3-Hydroxyphenyl)propanoic acid
ME365172
91
C11457
1980
165.0557
16a-hydroxy DHEA 3-sulfate
3beta,16alpha-Dihydroxyandrostenone sulfate
ME365142
-
-
4240
383.1534
3-bromo-5-chloro-2,6-dihydroxybenzoic acid*
3-Bromo-5-chloro-2,6-dihydroxybenzoic acid
ME365178
-
-
4505
264.8909
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-C...
3-Carboxy-4-methyl-5-pentyl-2-furanpropanoic acid
ME365179
194501
-
4000
267.1238
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMP...
3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid
ME365180
123979
-
2800
239.0925
3-hydroxydecanoate
3-Hydroxydecanoic acid
ME365183
26612
-
4634.7
187.134
3-hydroxylaurate
3-Hydroxydodecanoic acid
ME365185
94216
-
5175
215.1653
beta-hydroxyisovalerate
3-Hydroxyisovaleric acid
ME365254
69362
-
1027
117.0557
3-hydroxyoctanoate
3-Hydroxyoctanoic acid
ME365186
26613
-
3446
159.1027
3-hydroxypyridine sulfate
3-Hydroxypyridine sulfate
ME365188
-
-
1595.5
173.9867
indolepropionate
3-Indolepropionic acid
ME365341
3744
-
2795
188.0717
3-methyl-2-oxovalerate
3-Methyl-2-oxovaleric acid
ME365193
47
C00671
2064.2
129.0557
3-methylxanthine
3-Methylxanthine
ME365194
70639
C16357
1700
165.0418
3-(N-acetyl-L-cystein-S-yl) acetaminophen
3-(N-Acetyl-L-cystein-S-yl) acetaminophen
ME365175
83967
-
2094
311.0707
3-hydroxyhexanoate
3S-Hydroxyhexanoic acid
ME365184
151492
-
1725
131.0714
4-acetamidobutanoate
4-Acetamidobutanoic acid
ME365196
18189
C02946
894
144.0666
4-allylphenol sulfate
4-Allylphenol sulfate
ME365200
-
-
3805
213.0227
androstenediol (3beta,17beta) disulfate (1)
4-Androsten-3beta,17beta-diol disulfate
ME365243
87120982
C04295
3740
224.0618
androstenediol (3beta,17beta) disulfate (2)
4-Androsten-3beta,17beta-diol disulfate
ME365244
87120982
C04295
4065
224.0624
4-ethylphenyl sulfate
4-Ethylphenol
ME365202
-
C13637
3580
201.0227
4-hydroxychlorothalonil
4-Hydroxychlorothalonil
ME365203
34217
-
4427
244.9082
4-hydroxyhippurate
4-Hydroxyhippuric acid
ME365204
151012
-
1475
194.0459
4-hydroxyphenylacetate
4-Hydroxyphenyl acetate
ME365205
127
C00642
1361
151.0401
3-(4-hydroxyphenyl)lactate (HPLA)
4-Hydroxyphenyllactic acid
ME365173
9378
C03672
1379
181.0506
4-hydroxyphenylpyruvate
4-Hydroxyphenylpyruvic acid
ME365206
979
C01179
1690
179.035
4-vinylphenol sulfate
4-Hydroxystyrene
ME365212
6426766
C05627
3320
199.0071
4-methoxyphenol sulfate
4-Methoxyphenol sulfate
ME365207
-
-
2412
203.002
pyridoxate
4-Pyridoxic acid
ME365402
6723
C00847
2185
182.0459
cis-4-decenoate (10:1n6)*
4Z-Decenoic acid
ME365272
5312351
-
4890
169.1234
5,6-dihydrouridine
5,6-Dihydrouridine
ME365215
94312
-
1119
245.0779
5alpha-androstan-3beta,17alpha-diol disulfate
5alpha-Androstan-3beta,17alpha-diol disulfate
ME365218
-
-
4215
225.0697
androsterone sulfate
5alpha-Androstane-3alpha-ol-17-one sulfate
ME365248
159663
-
5022
369.1741
5alpha-pregnan-3beta,20alpha-diol disulfate
5alpha-Pregnan-3beta,20alpha-diol disulfate
ME365221
-
-
3962
239.0853
5-dodecenoate (12:1n7)
5-Dodecenoic acid
ME365225
5312378
-
5224
197.1547
6-bromotryptophan
6-Bromotryptophan
ME365228
-
-
3565
280.9931
6-hydroxyindole sulfate
6-Hydroxyindole sulfate
ME365229
-
-
2498
212.0023
6-oxopiperidine-2-carboxylate
6-oxopiperidine-2-carboxylic acid
ME365230
3014237
-
965
142.051
7-HOCA
7alpha-Hydroxy-3-oxo-4-cholestenoic acid
ME365231
3081085
C17337
5288.1
429.301
hexadecadienoate (16:2n6)
7Z,10Z-Hexadecadienoic acid
ME365330
-
-
5398
251.2017
9,10-DiHOME
9,10-DiHOME
ME365232
9966640
C14828
5180
313.2384
9-hydroxystearate
9-Hydroxy stearic acid
ME365233
9570127
-
5384
299.2592
acesulfame
Acesulfame
ME365234
36573
-
1581
161.9867
acisoga
Acisoga
ME365235
129397
-
2297
183.1139
adrenate (22:4n6)
Adrenic acid
ME365237
5497181
C16527
5678
331.2643
phenylacetylglutamine
alpha-N-Phenylacetylglutamine
ME365390
92258
C04148
2330
263.1037
androsterone glucuronide
Androsterone 3-glucuronide
ME365247
114833
C11135
4953
465.2494
etiocholanolone glucuronide
Androsterone 3-glucuronide
ME365303
270605
-
4915
465.2494
arachidate (20:0)
Arachidic acid
ME365249
10467
C06425
6240
311.2956
arachidonate (20:4n6)
Arachidonic acid
ME365250
444899
C00219
5535
303.233
behenate (22:0)*
Behenic acid
ME365251
8215
C08281
6745
339.3269
benzoate
Benzoic acid
ME365252
243
C00180
1750
121.0295
beta-citrylglutamate
Beta-Citryl-glutamic acid
ME365253
72715786
C20775
530
320.0623
bilirubin
Bilirubin
ME365256
5280352
C00486
4796
583.2562
bilirubin (E,E)*
Bilirubin
ME365255
5315454
-
4294
583.2562
butyrate (4:0)
Butyric acid
ME365263
264
C00246
1062
87.0452
caprate (10:0)
Capric acid
ME365265
2969
C01571
5090.7
171.1391
caproate (6:0)
Caproic acid
ME365266
8892
C01585
2713.7
115.0765
catechol sulfate
Catechol sulfate
ME365267
3083879
-
1906
188.9863
C-glycosyltryptophan
C-Glycosyltryptophan
ME365268
10981970
-
1777
365.1354
chenodeoxycholate
Chenodeoxycholic acid
ME365269
10133
C02528
5264
391.2854
3beta-hydroxy-5-cholestenoate
Cholestenoic acid
ME365177
165511
C17333
5398
415.3218
cholate
Cholic acid
ME365270
221493
C00695
5165
407.2803
cinnamoylglycine
Cinnamoylglycine
ME365271
709625
-
3127
204.0666
aconitate [cis or trans]
cis-Aconitic acid
ME365236
-
-
580
173.0092
erucate (22:1n9)
cis-Erucic acid
ME365302
5281116
C08316
6355.6
337.3112
eicosenoate (20:1n9 or 1n11)
cis-Gondoic acid
ME365300
5282768
C16526
5950
309.2799
citrate
Citric acid
ME365273
311
C00158
582
191.0197
cortisol
Cortisol
ME365274
5754
C00735
4710
361.202
cortisone
Cortisone
ME365275
222786
C00762
4575
359.1864
(2 or 3)-decenoate (10:1n7 or n8)
Decenoic acid
ME365133
-
-
4990
169.1234
branched-chain, straight-chain, or cyclopropyl 10:...
Decenoic acid
ME365259
-
-
4805
169.1234
andro steroid monosulfate C19H28O6S (1)*
Dehydroepiandrosterone sulfate
ME365240
-
C04555
3871
383.1534
dehydroepiandrosterone sulfate (DHEA-S)
Dehydroepiandrosterone sulfate
ME365278
12594
C04555
4745
367.1585
deoxycholate
Deoxycholic acid
ME365280
222528
C04483
5294
391.2854
deoxycholic acid (12 or 24)-sulfate*
Deoxycholic acid
ME365281
-
-
4580
235.1175
docosahexaenoate (DHA; 22:6n3)
DHA
ME365288
445580
C06429
5525
327.233
5,6-dihydrothymine
Dihydrothymine
ME365213
93556
C00906
1637.8
127.0513
5,6-dihydrouracil
Dihydrouracil
ME365214
649
C00429
1120
113.0357
docosapentaenoate (n6 DPA; 22:5n6)
Docosapentaenoic acid (22n-6)
ME365290
6441454
C16513
5624.5
329.2486
dodecadienoate (12:2)*
Dodecadienoic acid
ME365292
-
-
5146
195.1391
dodecanedioate (C12)
Dodecanedioic acid
ME365293
12736
C02678
2990
229.1445
dopamine 3-O-sulfate
Dopamine 3-O-sulfate
ME365295
122136
C13690
1556.2
232.0285
docosapentaenoate (DPA; 22:5n3)
DPA
ME365289
6441454
C16513
5571
329.2486
EDTA
Edetic acid
ME365296
6049
C00284
643
291.0834
eicosanedioate (C20-DC)
Eicosanedioic acid
ME365297
75502
-
5200.9
341.2697
dihomolinolenate (20:3n3 or 3n6)
Eicosatrienoic acid
ME365286
5280581
C03242
5596
305.2486
eicosapentaenoate (EPA; 20:5n3)
EPA
ME365298
446284
C06428
5450
301.2173
epiandrosterone sulfate
Epiandrosterone
ME365301
9929317
-
4855
369.1741
gamma-CEHC
gamma-CEHC
ME365308
133098
-
3843
263.1289
gamma-glutamylleucine
gamma-Glutamylleucine
ME365309
151023
-
1685
259.1299
gamma-glutamylphenylalanine
gamma-Glutamylphenylalanine
ME365310
111299
-
1825
293.1143
glyco-beta-muricholate
Gly-betaMCA
ME365316
-
-
4762
464.3018
glycerol
Glycerol
ME365314
753
C00116
758
91.0401
glycochenodeoxycholate
Glycochenodeoxycholic acid
ME365317
12544
C05466
5236.1
448.3068
glycochenodeoxycholate glucuronide (1)
Glycochenodeoxycholic acid 3-glucuronide
ME365319
-
-
4806
311.6658
glycochenodeoxycholate 3-sulfate
Glycochenodeoxycholic acid 3-sulfate
ME365318
-
-
4820
263.6282
glycocholenate sulfate*
Glycocholenate sulfate
ME365321
-
-
4750
254.6229
glycocholate
Glycocholic acid
ME365320
10140
C01921
5163
464.3018
glycodeoxycholate
Glycodeoxycholic acid
ME365322
3035026
C05464
5281
448.3068
glycodeoxycholate 3-sulfate
Glycodeoxycholic acid 3-sulfate
ME365323
-
-
4875
263.6282
glycohyocholate
Glycohyocholic acid
ME365324
-
-
5020
464.3018
glycolithocholate
Glycolithocholic acid
ME365325
115245
C15557
5357.1
432.3119
glycoursodeoxycholate
Glycoursodeoxycholic acid
ME365327
12310288
-
5033
448.3068
guaiacol sulfate
Guaiacol sulfate
ME365328
22473
-
2344
203.002
heptanoate (7:0)
Heptylic acid
ME365329
8094
C17714
3670
129.0921
hexadecanedioate (C16)
Hexadecanedioic acid
ME365331
10459
C19615
4615
285.2071
hippurate
Hippuric acid
ME365333
464
C01586
2106.9
178.051
histidine
Histidine
ME365334
6274
C00135
755.9
154.0622
13-HODE + 9-HODE
HODE
ME365141
43013
-
5275
295.2283
hydrochlorothiazide
Hydrochlorothiazide
ME365335
3639
C07041
2046
295.9572
3-phenylpropionate (hydrocinnamate)
Hydrocinnamic acid
ME365195
107
C05629
2860
149.0608
2-hydroxynervonate*
Hydroxynervonic acid
ME365163
5312783
-
6345
381.3374
tartronate (hydroxymalonate)
Hydroxypropanedioic acid
ME365409
45
C02287
610
118.9986
hyocholate
Hyocholic acid
ME365337
92805
C17649
5046
407.2803
hypoxanthine
Hypoxanthine
ME365338
790
C00262
1291.2
135.0312
indoleacetate
Indoleacetic acid
ME365339
802
C00954
2200
174.0561
indolelactate
Indolelactic acid
ME365340
92904
C02043
2286
204.0666
3-indoxyl sulfate
Indoxyl sulfate
ME365190
10258
-
2222.2
212.0023
isobutyrylglycine (C4)
Isobutyrylglycine
ME365342
10855600
-
1420
144.0666
isoursodeoxycholate
Isoursodeoxycholic acid
ME365343
127601
C17662
4809
391.2854
isovalerate (C5)
Isovaleric acid
ME365344
10430
C08262
1564
101.0608
isovalerylglycine
Isovalerylglycine
ME365345
546304
-
1950
158.0823
16-hydroxypalmitate
Juniperic acid
ME365143
10466
C18218
5236.2
271.2279
3-methyl-2-oxobutyrate
Ketoisovaleric acid
ME365192
49
C00141
1465
115.0401
4-methyl-2-oxopentanoate
Ketoleucine
ME365208
70
C00233
2170
129.0557
kynurenate
Kynurenic acid
ME365346
3845
C01717
2224
188.0353
laurate (12:0)
Lauric acid
ME365347
3893
C02679
5300
199.1704
linoleate (18:2n6)
Linoleic acid
ME365348
5280450
C01595
5535
279.233
linoleoyl ethanolamide
Linoleoyl-EA
ME365350
5283446
-
6150
322.2752
lithocholate sulfate (1)
Lithocholic acid sulfate
ME365351
-
-
4811
227.12
1-linoleoyl-GPA (18:2)*
LPA 18:2/0:0
ME365147
-
-
5483
433.2361
1-palmitoyl-GPG (16:0)*
LPG 16:0/0:0
ME365149
3300276
-
5570
483.2728
1-linoleoyl-GPG (18:2)*
LPG 18:2/0:0
ME365148
-
-
5516
507.2728
1-stearoyl-GPS (18:0)*
LPS 18:0/0:0
ME365150
9547101
-
5800
524.2994
malate
Malic acid
ME365352
525
C00149
615.6
133.0143
margarate (17:0)
Margaric acid
ME365353
10465
-
5731
269.2486
methyl-4-hydroxybenzoate sulfate
Methyl-4-hydroxybenzoate sulfate
ME365356
-
-
2873
230.9969
methyl glucopyranoside (alpha + beta)
Methyl glucose
ME365355
-
-
1070
193.0718
(16 or 17)-methylstearate (a19:0 or i19:0)
Methyloctadecanoic acid
ME365132
3083779
-
5993
297.2799
(14 or 15)-methylpalmitate (a17:0 or i17:0)
Methylpalmitic acid
ME365131
17903417
-
5695
269.2487
myristate (14:0)
Myristic acid
ME365357
11005
C06424
5440
227.2017
myristoleate (14:1n5)
Myristoleic acid
ME365358
5281119
C08322
5346.9
225.186
N1-Methyl-2-pyridone-5-carboxamide
N1-Methyl-2-pyridone-5-carboxamide
ME365359
69698
C05842
1668
151.0513
N6-carbamoylthreonyladenosine
N6-Carbamoyl-L-threonyladenosine
ME365360
161466
-
2164
411.127
N-acetyl-2-aminooctanoate*
N-Acetyl-2-aminooctanoic acid
ME365361
95555
-
3943
200.1292
N-acetylaspartate (NAA)
N-Acetylaspartic acid
ME365362
65065
C01042
620.5
174.0408
N-acetylleucine
N-Acetylleucine
ME365363
70912
C02710
2400
172.0979
N-acetylmethionine
N-Acetylmethionine
ME365364
448580
C02712
1787
190.0543
N-acetylphenylalanine
N-Acetylphenylalanine
ME365365
74839
C03519
2597
206.0823
N-acetylthreonine
N-Acetylthreonine
ME365366
152204
-
821.6
160.0615
N-acetylvaline
N-Acetylvaline
ME365367
66789
-
1704
158.0823
naproxen
Naproxen
ME365368
156391
C01517
4155
229.087
butyrylglycine (C4)
N-Butyrylglycine
ME365264
88412
-
1470
144.0666
nervonate (24:1n9)*
Nervonic acid
ME365369
5281120
C08323
6804
365.3425
N-formylmethionine
N-Formylmethionine
ME365370
439750
C03145
1543.8
176.0387
10-nonadecenoate (19:1n9)
Nonadeca-10Z-enoic acid
ME365137
5312513
-
5780
295.2643
nonadecanoate (19:0)
Nonadecylic acid
ME365371
12591
C16535
6068
297.2799
N-palmitoylglycine
N-Palmitoyl glycine
ME365372
151008
-
5580
312.2544
N-palmitoylserine
N-Palmitoyl serine
ME365373
6453686
-
5557
342.265
octadecadienedioate (C18:2-DC)*
Octadecanedioic acid
ME365374
-
-
4676
309.2071
octadecanedioate (C18)
Octadecanedioic acid
ME365375
70095
-
5043
313.2384
linolenate (18:3n3 or 3n6)
Octadecatrienoic acid
ME365349
5280934
C06426
5450
277.2173
desmethylnaproxen
O-Desmethylnaproxen
ME365283
13393711
-
3045
215.0714
oleate/vaccenate (18:1)
Oleic acid
ME365377
-
-
5655
281.2486
oleoyl ethanolamide
Oleoyl-EA
ME365378
5283454
-
6450
324.2908
oxalate (ethanedioate)
Oxalic acid
ME365380
971
C00209
603
88.988
4-acetamidophenylglucuronide
p-Acetamidophenylglucuronide
ME365197
83944
-
1400
326.0881
palmitate (16:0)
Palmitic acid
ME365381
985
C00249
5618
255.233
palmitoleate (16:1n7)
Palmitoleic acid
ME365382
445638
C08362
5475
253.2173
palmitoyl ethanolamide
Palmitoyl-EA
ME365383
4671
C16512
6300
298.2752
pantothenate (Vitamin B5)
Pantothenic acid
ME365384
6613
C00864
1498.7
218.1034
4-acetaminophen sulfate
Paracetamol sulfate
ME365198
83939
C06804
1792
230.0129
p-cresol sulfate
p-Cresol sulfate
ME365385
4615423
-
2890
187.0071
pentadecanoate (15:0)
Pentadecylic acid
ME365386
13849
C16537
5521
241.2173
perfluorooctanesulfonate (PFOS)
Perfluorooctanesulfonic acid
ME365387
74483
C18142
5233
498.9302
phenylacetate
Phenyl acetate
ME365389
999
C07086
2150
135.0452
phenol sulfate
Phenyl hydrogen sulfate
ME365388
74426
C02180
2156
172.9914
phenyllactate (PLA)
Phenyllactic acid
ME365392
3848
C05607
2208
165.0557
phenylalanyltryptophan
Phe-Trp
ME365391
134906
-
4165
350.151
phytanate
Phytanic acid
ME365393
26840
C01607
5908
311.2956
pregnanediol-3-glucuronide
Pregnanediol-3-glucuronide
ME365394
123796
-
5145
495.2963
pregnenediol sulfate (C21H34O5S)*
Pregnenolone sulfate
ME365396
-
-
5000
397.2054
pregnenolone sulfate
Pregnenolone sulfate
ME365399
105074
-
5100
395.1898
pseudouridine
Pseudouridine
ME365401
15047
C02067
1100
243.0623
5-oxoproline
Pyroglutamic acid
ME365227
7405
C01879
738.5
128.0353
hydroquinone sulfate
Quinol sulfate
ME365336
161220
C00530
1395
188.9863
5-methyluridine (ribothymidine)
Ribothymidine
ME365226
445408
-
1778.1
257.0779
stearate (18:0)
Stearic acid
ME365403
5281
C01530
5872
283.2643
stearidonate (18:4n3)
Stearidonic acid
ME365404
5312508
C16300
5395
275.2017
sulfate*
Sulfate
ME365408
1118
C00059
616
96.9601
glycolithocholate sulfate*
Sulfoglycolithocholic acid
ME365326
72222
C11301
5011
255.6307
O-sulfo-L-tyrosine
Sulfotyrosine
ME365379
514186
-
990
260.0234
taurochenodeoxycholate
Taurochenodeoxycholic acid
ME365410
387316
C05465
5250
498.2895
taurocholenate sulfate*
Taurocholenate sulfate
ME365412
-
-
4750
279.6142
taurocholate
Taurocholic acid
ME365411
6675
C05122
5150
514.2844
taurodeoxycholate
Taurodeoxycholic acid
ME365413
2733768
C05463
5257.4
498.2895
taurolithocholate 3-sulfate
Taurolithocholic acid sulfate
ME365414
440071
C03642
5027
280.6221
tetradecadienoate (14:2)*
Tetradecadienoic acid
ME365416
5312409
-
5292
223.1704
tetradecanedioate (C14)
Tetradecanedioic acid
ME365417
13185
-
3985
257.1758
theophylline
Theophylline
ME365418
2153
C07130
2356.9
179.0575
thyroxine
Thyroxine
ME365420
5819
C01829
4808
775.6794
4-methylbenzenesulfonate
Toluene-4-sulfonic acid
ME365209
6101
C06677
2350
171.0121
dodecenedioate (C12:1-DC)*
Traumatic acid
ME365294
-
-
2700
227.1289
undecanedioate (C11-DC)
Undecanedioic acid
ME365423
15816
-
2440
215.1289
urate
Uric acid
ME365424
1175
C00366
757.1
167.0211
uridine
Uridine
ME365425
6029
C00299
1457.6
243.0623
ursodeoxycholate
Ursodeoxycholic acid
ME365426
31401
C07880
5055
391.2854
vanillylmandelate (VMA)
Vanillylmandelic acid
ME365427
1245
C05584
941
197.0456
11beta-hydroxyandrosterone glucuronide
-
ME365139
-
-
4209
481.2443
1,2,3-benzenetriol sulfate (2)
-
ME365134
-
-
1709
204.9812
3,4-methyleneheptanoate
-
ME365176
-
-
3807
141.0921
3-hydroxybutyroylglycine
-
ME365182
-
-
889
160.0615
3-hydroxyoleate*
-
ME365187
-
-
5508
297.2435
3-indoleglyoxylic acid
-
ME365189
73863
-
2140
188.0353
3-methoxycatechol sulfate (1)
-
ME365191
-
-
2163
218.9969
3-(methylthio)acetaminophen sulfate*
-
ME365174
-
-
2265
276.0006
4-allylcatechol sulfate
-
ME365199
-
-
3571
229.0176
4-ethylcatechol sulfate
-
ME365201
-
-
3379
217.0176
4-methylcatechol sulfate
-
ME365210
-
-
2665
203.002
4-methylguaiacol sulfate
-
ME365211
-
-
2978
217.0176
5alpha-androstan-3alpha,17beta-diol monosulfate (1...
-
ME365216
-
-
4925
371.1898
5alpha-androstan-3alpha,17beta-diol monosulfate (2...
-
ME365217
-
-
5080
371.1898
5alpha-androstan-3beta,17beta-diol disulfate
-
ME365219
242332
C12525
3880
225.0697
5alpha-androstan-3beta,17beta-diol monosulfate (2)
-
ME365220
-
-
4685
371.1898
5alpha-pregnan-3beta,20alpha-diol monosulfate (2)
-
ME365222
-
-
5060
399.2211
5alpha-pregnan-3beta,20beta-diol monosulfate (1)
-
ME365223
-
-
5180
399.2211
5alpha-pregnan-diol disulfate
-
ME365224
5127902
-
4310
239.0853
ADpSGEGDFXAEGGGVR*
-
ME365306
-
-
2016
806.8185
ADSGEGDFXAEGGGVR*
-
ME365304
16133137
-
2474
766.8353
androstenediol (3alpha, 17alpha) monosulfate (2)
-
ME365241
-
-
4712
369.1741
androstenediol (3alpha, 17alpha) monosulfate (3)
-
ME365242
-
-
5180
369.1741
androstenediol (3beta,17beta) monosulfate (1)
-
ME365245
13847309
-
4535
369.1741
androstenediol (3beta,17beta) monosulfate (2)
-
ME365246
-
-
4500
369.1741
branched chain 14:0 dicarboxylic acid
-
ME365257
-
-
3849
257.1758
branched-chain fatty acid 18:0 (2)
-
ME365258
-
-
5634
283.2642
branched-chain, straight-chain, or cyclopropyl 10:...
-
ME365260
-
-
4853
169.1234
branched-chain, straight-chain, or cyclopropyl 10:...
-
ME365261
-
-
4931
169.1234
branched-chain, straight-chain, or cyclopropyl 12:...
-
ME365262
-
-
5261
197.1546
cortolone glucuronide (1)
-
ME365276
-
-
4600
541.2654
daidzein sulfate (2)
-
ME365277
-
-
3330
333.0076
delta-CEHC
-
ME365279
11536125
-
3422
249.1132
deoxycholic acid glucuronide
-
ME365282
-
-
4800
567.3175
desmethylnaproxen sulfate
-
ME365284
184679
-
2250
295.0282
DSGEGDFXAEGGGVR*
-
ME365305
-
-
2535
731.3168
eicosenedioate (C20:1-DC)*
-
ME365299
-
-
5095
339.2541
Fibrinopeptide B (1-13)
-
ME365307
-
-
2482
696.7717
genistein sulfate*
-
ME365311
-
-
3616
349.0024
glucuronide of piperine metabolite C17H21NO3 (4)*
-
ME365312
-
-
3992
462.177
glutamine conjugate of C6H10O2 (2)*
-
ME365313
-
-
2526
241.1194
glycine conjugate of C10H14O2 (1)*
-
ME365315
-
-
4335
222.1136
hexadecenedioate (C16:1-DC)*
-
ME365332
-
-
4380
283.1915
metabolonic lactone sulfate
-
ME365354
-
-
4802
427.216
octadecenedioate (C18:1-DC)*
-
ME365376
-
-
4875
311.2228
pregnen-diol disulfate*
-
ME365395
-
-
3868
238.0775
pregnenetriol disulfate*
-
ME365397
-
-
3504
246.0749
pregnenetriol sulfate*
-
ME365398
-
-
4749
413.2003
propyl 4-hydroxybenzoate sulfate
-
ME365400
-
-
3971
259.0282
sulfate of piperine metabolite C16H19NO3 (2)*
-
ME365405
-
-
4112
352.086
sulfate of piperine metabolite C16H19NO3 (3)*
-
ME365406
-
-
4200
352.086
sulfate of piperine metabolite C18H21NO3 (3)*
-
ME365407
-
-
4630
378.1017
tetradecadienedioate (C14:2-DC)*
-
ME365415
-
-
3148
253.1445
thymol sulfate
-
ME365419
-
C09908
4410
229.054
trans-2-hexenoylglycine
-
ME365421
-
-
2707
170.0823
tridecenedioate (C13:1-DC)*
-
ME365422
-
-
3051
241.1445
Analysis: HILIC NEGATIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
chiro-inositol
1D-chiro-Inositol
ME365467
-
C19891
3191.2
225.0616
1-methylurate
1-Methyluric acid
ME365428
69726
C16359
1900
181.0367
2,3-dihydroxyisovalerate
2,3-Dihydroxyisovaleric acid
ME365432
677
C04039
1050
133.0506
2,4-dihydroxybutyrate
2,4-Dihydroxybutanoic acid
ME365433
192742
-
1793
119.035
2-keto-3-deoxy-gluconate
2-Dehydro-3-deoxy-D-gluconic acid
ME365440
161227
C00204
1900
177.0405
alpha-hydroxyisovalerate
2-Hydroxy-3-methylbutyric acid
ME365456
99823
-
1052
117.0557
2-hydroxybutyrate/2-hydroxyisobutyrate
2-Hydroxybutyric acid/2-Hydroxyisobutyric acid
ME365436
-
-
1258
103.0401
2-hydroxyheptanoate*
2-Hydroxy enanthoic acid
ME365438
2750949
-
925
145.087
2-hydroxyglutarate
2-Hydroxyglutaric acid
ME365437
43
C02630
3352.8
147.0299
alpha-ketoglutaramate*
2-Keto-glutaramic acid
ME365458
-
-
1916
144.0302
2-ketocaprylate
2-Keto-octanoic acid
ME365441
67600
-
805
157.087
alpha-ketoglutarate
2-Oxoglutaric acid
ME365459
51
C00026
2700
145.0143
3,4-dihydroxybutyrate
3,4-Dihydroxybutyric acid
ME365444
-
-
2204
119.035
3,5-dichloro-2,6-dihydroxybenzoic acid
3,5-Dichloro-2,6-dihydroxybenzoic acid
ME365445
-
-
693
220.9414
3-methylglutaconate
3E-Methylglutaconic acid
ME365451
1551553
-
2700
99.0452
3-hydroxybutyrate (BHBA)
3-Hydroxybutyric acid
ME365447
441
C01089
1480
103.0401
3-hydroxyhippurate
3-Hydroxyhippuric acid
ME365448
450268
-
1385
194.0459
3-hydroxyisobutyrate
3-Hydroxyisobutyric acid
ME365449
87
C06001
1619
103.0401
3-hydroxy-3-methylglutarate
3-Hydroxymethylglutaric acid
ME365446
1662
C03761
2850
161.0456
3-hydroxysebacate
3-Hydroxysebacic acid
ME365450
3017884
-
2411
217.1081
alpha-ketobutyrate
3-Methyl pyruvic acid
ME365457
58
C00109
940
101.0244
dihydroorotate
4,5-Dihydroorotic acid
ME365470
648
C00337
1910
157.0255
2R,3R-dihydroxybutyrate
4-Deoxyerythronic acid
ME365442
-
-
1543
119.035
2S,3R-dihydroxybutyrate
4-Deoxythreonic acid
ME365443
10964471
-
1660
119.035
4-hydroxy-2-oxoglutaric acid
4-Hydroxy-2-oxoglutaric acid
ME365452
599
C01127
3073
161.0092
5-acetylamino-6-amino-3-methyluracil
5-Acetylamino-6-amino-3-methyluracil
ME365453
88299
C16366
1710
197.068
5-acetylamino-6-formylamino-3-methyluracil
5-Acetylamino-6-formylamino-3-methyluracil
ME365454
108214
C16365
1424
225.0629
allantoin
Allantoin
ME365455
204
C02350
1672
157.0367
2-aminoadipate
alpha-Aminoadipic acid
ME365434
469
C00956
3500
160.0615
arabonate/xylonate
Arabinonic acid/Xylonic acid
ME365462
-
-
2700
165.0405
arabinose
Arabinose
ME365460
66308
C00216
1804.5
195.051
arabitol/xylitol
Arabitol
ME365461
6912
C01904
1932.4
151.0612
azelate (nonanedioate; C9)
Azelaic acid
ME365465
2266
C08261
2520
187.0976
2'-deoxyuridine
Deoxyuridine
ME365435
13712
C00526
1100
273.0728
dihydrocaffeate sulfate (2)
Dihydrocaffeic acid 3-sulfate
ME365469
-
-
1328
261.0074
erythritol
Erythritol
ME365471
222285
C00503
1491
167.0561
erythronate*
Erythronic acid
ME365472
2781043
-
2186
135.0299
ethylmalonate
Ethylmalonic acid
ME365473
11756
-
2785
131.035
N-formylanthranilic acid
Formylanthranilic acid
ME365510
101399
C05653
900
164.0353
fructose
Fructose
ME365474
5984
C00095
2065
225.0616
fumarate
Fumaric acid
ME365475
444972
C00122
3084
115.0037
galactonate
Galactonic acid
ME365476
128869
C00880
3085
195.051
gentisate
Gentisic acid
ME365477
3469
C00628
905
153.0193
gluconate
Gluconic acid
ME365478
10690
C00257
2922
195.051
glucose
Glucose
ME365479
79025
C00031
2342
225.0616
glucuronate
Glucuronic acid
ME365480
444791
C00191
3233.3
193.0354
glutarate (C5-DC)
Glutaric acid
ME365481
743
C00489
2900
131.035
glycerate
Glyceric acid
ME365482
752
C00258
2070.4
105.0193
guanidinoacetate
Guanidoacetic acid
ME365484
763
C00581
2884
116.0466
gulonate*
Gulonic acid
ME365485
9794176
C00257
2750
195.051
homocitrulline
Homocitrulline
ME365487
65072
C02427
3006.8
188.1041
hydantoin-5-propionate
Hydantoin-5-propionic acid
ME365488
782
C05565
2080
171.0411
hypotaurine
Hypotaurine
ME365489
107812
C00519
2763.4
108.0125
imidazole propionate
Imidazole propanoate
ME365490
70630
-
2034.9
139.0513
lactate
Lactic acid
ME365491
612
C00186
1468.8
89.0244
maleate
Maleic acid
ME365492
444266
C01384
2640
115.0037
maltose
Maltose
ME365493
10991489
C00208
3329.4
387.1144
mannonate*
Mannonic acid
ME365495
3246006
-
2736
195.051
mannose
Mannose
ME365496
18950
C00159
2200
225.0616
S-methylcysteine
Methylcysteine
ME365526
24417
-
1942
134.0281
methylmalonate (MMA)
Methylmalonic acid
ME365497
487
C02170
3078.4
117.0193
methylsuccinate
Methylsuccinic acid
ME365498
10349
-
2800
131.035
myo-inositol
Myo-inositol
ME365499
892
C00137
3506.3
225.0616
N-delta-acetylornithine
N(5)-Acetyl-ornithine
ME365509
9920500
-
2719.9
173.0932
N6-acetyllysine
N6-Acetyllysine
ME365500
92832
C02727
2612.6
187.1088
N-acetylalanine
N-Acetylalanine
ME365501
88064
C02847
1564.8
130.051
N-acetyl-beta-alanine
N-Acetyl-beta-alanine
ME365502
76406
C01073
1750
130.051
N-acetylglutamate
N-Acetylglutamic acid
ME365503
70914
C00624
3106
188.0564
N-acetylglutamine
N-Acetylglutamine
ME365504
182230
C02716
2140
187.0724
N-acetylglycine
N-Acetylglycine
ME365505
10972
-
1780
116.0353
N-acetylhistidine
N-Acetylhistidine
ME365506
75619
C02997
2088
196.0728
N-acetylserine
N-Acetylserine
ME365507
65249
-
2000
146.0459
N-acetyltaurine
N-Acetyltaurine
ME365508
159864
-
1249
166.018
orotate
Orotic acid
ME365511
967
C00295
1638.1
155.0098
orotidine
Orotidine
ME365512
92751
-
2250
287.0521
p-cresol glucuronide*
P-Cresol glucuronide
ME365513
154035
-
1415
283.0821
perfluorooctanoate (PFOA)
Perfluorooctanoic acid
ME365515
9554
-
685
412.9664
1-stearoyl-2-oleoyl-GPG (18:0/18:1)
PG 18:0/18:1
ME365430
-
-
717
775.5495
phenylpyruvate
Phenylpyruvic acid
ME365516
997
C00166
845
163.0401
propionylglycine (C3)
Propionylglycine
ME365517
98681
-
1502.5
130.051
1-stearoyl-2-arachidonoyl-GPS (18:0/20:4)
PS 18:0/20:4
ME365429
-
-
888
810.5291
pyruvate
Pyruvic acid
ME365518
1060
C00022
1083
87.0088
quinate
Quinic acid
ME365519
6508
C00296
2432.9
191.0561
quinolinate
Quinolinic acid
ME365520
1066
C03722
3000
166.0146
ribitol
Ribitol
ME365521
6912
C00474
1789.6
151.0612
ribonate
Ribonic acid
ME365522
5460677
C01685
2425
165.0405
salicylate
Salicylic acid
ME365524
338
C00805
802
137.0242
2-hydroxyhippurate (salicylurate)
Salicyluric acid
ME365439
10253
C07588
1123.9
194.0459
sebacate (C10-DC)
Sebacic acid
ME365525
5192
C08277
2147
201.1132
glycerophosphoglycerol
sn-Glycero-3-phosphoglycerol
ME365483
439964
C03274
2430
245.0432
mannitol/sorbitol
Sorbitol
ME365494
5780
C00794
2320
181.0718
sphinganine-1-phosphate
Sphinganine 1-phosphate
ME365527
520
-
1911
380.2571
sphingosine 1-phosphate
Sphingosine 1-phosphate
ME365528
5283560
C06124
1850
378.2415
suberate (C8-DC)
Suberic acid
ME365529
10457
C08278
2577.6
173.0819
succinate
Succinic acid
ME365530
1110
C00042
3149
117.0193
succinimide
Succinimide
ME365531
11439
C07273
2155
116.0353
threonate
Threonic acid
ME365532
151152
C01620
2384
135.0299
uracil
Uracil
ME365533
1174
C00106
1089.7
111.02
pentose acid*
Valeric acid
ME365514
-
-
2180
165.0405
vanillactate
Vanillactic acid
ME365534
160637
-
1127
211.0612
xanthine
Xanthine
ME365535
1188
C00385
2023
151.0262
xylose
Xylose
ME365536
135191
C00181
1727
195.051
2,2'-Methylenebis(6-tert-butyl-p-cresol)
-
ME365431
8398
-
703
339.233
ascorbic acid 2-sulfate
-
ME365463
86484
-
3042
254.9816
ascorbic acid 3-sulfate*
-
ME365464
11425365
-
2025
254.9815
caffeic acid sulfate
-
ME365466
-
-
1307
258.9918
decadienedioic acid (C10:2-DC)
-
ME365468
-
-
2329.7
197.0819
heptenedioate (C7:1-DC)*
-
ME365486
-
-
2816
157.0506
ribulonate/xylulonate/lyxonate*
-
ME365523
-
-
2350
165.0405
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