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Return to study ST000867 main page
Analysis: GC/MS
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
2-hydroxyglutarate
2-Hydroxyglutaric acid
ME225015
43
C02630
1576
247
acetoacetate
Acetoacetic acid
ME225026
96
C00164
1285
231.1
acetylphosphate
Acetylphosphate
ME225027
186
C00227
1263
211
beta-alanine
beta-Alanine
ME225035
239
C00099
1451.8
174
2,3-butanediol
2,3-Butanediol
ME225017
262
C03044
1075
116.9
3-hydroxybutyrate (BHBA)
3-Hydroxybutyric acid
ME225021
441
C01089
1203.5
116.9
malate
Malic acid
ME225072
525
C00149
1502
233
lactate
Lactic acid
ME225070
612
C00186
1102.8
116.9
1,3-dihydroxyacetone
Dihydroxyacetone
ME225012
670
C00184
1263
103
2,3-dihydroxyisovalerate
2,3-Dihydroxyisovaleric acid
ME225018
677
C04039
1422
131
ethanolamine
Ethanolamine
ME225047
700
C00189
1304
174.1
glycine
Glycine
ME225064
750
C00037
1166
101.9
glycerate
Glyceric acid
ME225062
752
C00258
1360.7
189
glycerol
Glycerol
ME225063
753
C00116
1311
205
glycolate (hydroxyacetate)
Glycolic acid
ME225065
757
C00160
1119
177
myo-inositol
Myo-inositol
ME225077
892
C00137
1924.9
217
beta-hydroxypyruvate
Hydroxypyruvic acid
ME225036
964
C00168
1425.1
221
1,2-propanediol
1,2-Propanediol
ME225011
1030
C00583
1041
117
putrescine
Putrescine
ME225080
1045
C00134
1705.8
174
pyruvate
Pyruvic acid
ME225082
1060
C00022
1130.6
217
phosphate
Phosphoric acid
ME225079
1061
C00009
1307.7
298.9
citramalate
Citramalic acid
ME225039
1081
C00815
1490.7
247
succinate
Succinic acid
ME225091
1110
C00042
1348
247
thymine
Thymine
ME225095
1135
C00178
1429.1
255
ribose
Ribose
ME225085
5779
C00121
1639.2
204
alanine
Alanine
ME225028
5950
C00041
1147.6
115.9
serine
Serine
ME225088
5951
C00065
1389.1
204
glucose-6-phosphate (G6P)
Glucose 6-phosphate
ME225061
5958
C00668
2042.7
387.2
fructose
Fructose
ME225049
5984
C00095
1831
305.1
sucrose
Sucrose
ME225092
5988
C00089
2136.1
361.1
mannitol
Mannitol
ME225074
6251
C00392
1839
319.1
asparagine
Asparagine
ME225034
6267
C00152
1651.2
231
trizma acetate
2-Amino-2-methylol-propane-1,3-diol
ME225097
6503
C07182
1525
306.2
ribitol
Ribitol
ME225083
6912
C00474
1692.4
217
xylitol
Xylitol
ME225098
6912
C00379
1677.6
307.2
pyromucic acid
2-Furoic acid
ME225081
6919
C01546
1181.2
125
glucono-1,5-lactone
Gluconolactone
ME225057
7027
C00198
1838
275.1
3-hydroxypyridine
3-Hydroxypyridine
ME225023
7971
-
1187.1
152
4-hydroxybutyrate (GHB)
4-Hydroxybutyric acid
ME225025
10413
C00989
1277
233.1
gluconate
Gluconic acid
ME225056
10690
C00257
1879.4
333
4-hydroxy catechol
-
ME225024
10787
C02814
1599
342.2
2-pyrrolidinone
2-Pyrrolidinone
ME225016
12025
-
1190.9
142
homoserine
Homoserine
ME225066
12647
C00263
1471
218.1
methylphosphate
Methanolphosphate
ME225076
13130
-
1221
240.9
cyano-alanine
Cyanoalanine
ME225040
13538
C02512
1402
140.9
1-palmitoylglycerol (1-monopalmitin)
MG 16:0/0:0/0:0
ME225010
14900
-
2119.5
371.3
alpha-tocopherol
alpha-Tocopherol
ME225029
14985
C02477
2305.4
502.5
gamma-tocopherol
gamma-Tocopherol
ME225055
14986
C02483
2264
223.1
fucose
Fucose
ME225052
19466
C01018
1682.2
204
trihydroxybutane
1,2,3-Butanetriol
ME225096
20497
-
1329.5
117
S-methylcysteine
Methylcysteine
ME225087
24417
-
1447.8
162.1
fructose 1-phosphate
Fructose 1-phosphate
ME225050
65246
C01094
1983.1
445.2
arabinose
Arabinose
ME225030
66308
C00216
1631.6
217
3-hydroxypropanoate
Hydroxypropionic acid
ME225022
68152
C01013
1187.1
177.1
fructose-6-phosphate
Fructose 6-phosphate
ME225051
69507
C05345
1994.9
315.1
glucosaminate
Glucosaminic acid
ME225058
73563
C03752
1900
291.1
glucose
Glucose
ME225060
79025
C00031
1780.9
217
melezitose
Melezitose
ME225075
92817
C08243
2403
361.1
arabitol
Arabitol
ME225031
94154
C01904
1687.5
307.1
erythrose
Erythrose
ME225045
94176
C01796
1431.1
217.1
sorbitol
Sorbitol
ME225090
107428
C00794
1843
319.1
arabonate
Arabinonic acid
ME225032
122045
C00878
1736
292.1
xylose
Xylose
ME225100
135191
C00181
1723.9
204
threonate
Threonic acid
ME225094
151152
C01620
1560.7
292.1
ribulose
L-Ribulose
ME225086
151261
C00309
1662
306.1
3-deoxyglucosone
3-Deoxyglucosone
ME225019
159630
-
1579.3
129
threitol
Threitol
ME225093
169019
C16884
1513
217.1
campesterol
Campesterol
ME225038
173183
C01789
2353
343.4
beta-sitosterol
Sitosterol
ME225037
222284
C01753
2380.8
357.4
erythritol
Erythritol
ME225042
222285
C00503
1517.5
217
isomaltose
Isomaltose
ME225069
439193
C00252
2221.8
204.1
galactinol
Galactinol
ME225054
439451
C01235
2226.1
433.3
2-aminobutyrate
2-Aminobutyric acid
ME225013
439691
C02261
1215.7
130
1-kestose
1-Kestose
ME225009
440080
C03661
2376.9
361.1
inositol 1-phosphate (I1P)
Inositol 3-phosphate
ME225067
440194
C04006
2057.8
318.1
2-hydroxybutyrate (AHB)
2-Hydroxybutyric acid
ME225014
440864
C05984
1169.4
131
glucosamine
Glucosamine
ME225059
441477
C00329
1851
203
erythronate*
Erythronic acid
ME225043
2781043
-
1546.9
292.1
palatinitol
1,2,3-Butanetriol
ME225078
3034828
-
2233
204
3-deoxyoctulosonate
-
ME225020
4636210
-
1942
373.2
sinapyl alcohol
Sinapyl alcohol
ME225089
5280507
C02325
1923
354.1
ethyl linoleate
-
ME225048
5282184
D01590
1963
262.29
xylulose
Xylulose
ME225101
5289590
C00310
1668
306.1
erythronic gamma-lactone
Erythrono-1,4-lactone
ME225044
5325915
-
1450
247.1
erythrulose
Erythrulose
ME225046
5460032
C02045
1496
205.1
ribonate
Ribonic acid
ME225084
5460677
-
1663.1
246.1
xylonate
Xylonic acid
ME225099
6602431
C05411
1722
292
digalacturonic acid
Digalacturonic acid
ME225041
6857565
C02273
2220.9
375.2
maltulose
Maltulose
ME225073
44630390
C19633
2157
361.19
ascorbate (Vitamin C)
Vitamin C
ME225033
-
C00072
1850.1
332.1
fumarate
Fumaric acid
ME225053
-
C00122
1382.1
245
inositol 2-phosphate (I2P)
Maltulose
ME225068
-
C01177
2072.9
318.1
lyxose
Lyxose
ME225071
-
C00476
1603.5
204.1
Analysis: UPLC/MS/MS POSITIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
3-hydroxykynurenine
Hydroxykynurenine
ME225123
89
C02794
1453
225.08699
gamma-aminobutyrate (GABA)
gamma-Aminobutyric acid
ME225159
119
C00334
682
104.07061
5-aminovalerate
5-Aminopentanoic acid
ME225129
138
C00431
860
118.08626
adenine
Adenine
ME225135
190
C00147
1003
136.06178
arginine
Arginine
ME225145
232
C00062
650
175.11896
betaine
Betaine
ME225151
247
C00719
721
118.08626
choline
Choline
ME225152
305
C00114
674
104.10699
2-aminoadipate
alpha-Aminoadipic acid
ME225113
469
C00956
794
162.07609
4-guanidinobutanoate
4-Guanidinobutanoic acid
ME225128
500
C01035
1085
146.09241
N-methyl proline
N-Methyl-proline
ME225242
557
-
833
130.08626
glutamate
Glutamic acid
ME225169
611
C00025
700
148.06044
guanine
Guanine
ME225180
764
C00242
1022
152.05669
pipecolate
Pipecolic acid
ME225277
849
C00408
1120
130.08626
N-acetylserotonin
N-Acetylserotonin
ME225238
903
C00978
2619
219.11281
naringenin
Naringenin
ME225251
932
C00509
4373
273.07575
nicotinamide
Niacinamide
ME225253
936
C00153
1267
123.05529
nicotinate
Nicotinic acid
ME225257
938
C00253
1241
124.03931
choline phosphate
Choline phosphate
ME225153
1014
C00588
695
184.07332
pyridoxal
Pyridoxal
ME225281
1050
C00250
1210
168.06552
pyridoxine (Vitamin B6)
Pyridoxine
ME225282
1054
C00314
1386
170.08117
tryptamine
Tryptamine
ME225306
1150
C00398
2323
161.10733
uracil
Uracil
ME225315
1174
C00106
1149
113.03456
xanthine
Xanthine
ME225332
1188
C00385
1430
153.04071
3-methoxytyrosine
3-Methoxytyrosine
ME225124
1670
-
1765
212.09174
adenosine-2',3'-cyclic monophosphate
2',3' cyclic AMP
ME225139
2024
C02353
1484
330.0598
alanylphenylalanine
Ala-Phe
ME225142
2080
-
2422
237.12337
1-amino-1-cyclopentanecarboxylic acid
1-Azaniumylcyclopentane-1-carboxylate
ME225102
2901
C03969
1270
130.08626
sphinganine
Sphinganine
ME225295
3126
C00836
5175
302.30536
kynurenate
Kynurenic acid
ME225205
3845
C01717
2825
190.04987
serotonin (5HT)
Serotonin
ME225288
5202
C00780
1660
177.10224
tyramine
Tyramine
ME225309
5610
C00483
1503
138.09134
xanthurenate
Xanthurenic acid
ME225334
5699
C02470
2690
206.04479
Isobar: sorbitol, mannitol
Sorbitol
ME225187
5780
C01507
709
183.08632
trans-4-hydroxyproline
trans-4-Hydroxyproline
ME225305
5810
C01157
705
132.06552
nicotinamide adenine dinucleotide (NAD+)
NAD
ME225254
5893
C00003
1370
664.1164
aspartate
Aspartic acid
ME225149
5960
C00049
675
134.04479
glutamine
Glutamine
ME225170
5961
C00064
684
147.07642
lysine
Lysine
ME225223
5962
C00047
603
147.11281
tyrosine
Tyrosine
ME225310
6057
C00082
1516
182.08117
adenosine 5'-monophosphate (AMP)
AMP
ME225138
6083
C00020
1210
348.07037
leucine
Leucine
ME225208
6106
C00123
1674
132.10191
phenylalanine
Phenylalanine
ME225263
6140
C00079
2056
166.08626
cytidine
Cytidine
ME225156
6175
C00475
1065
244.0928
valine
Valine
ME225316
6287
C00183
1040
118.08626
threonine
Threonine
ME225299
6288
C00188
713
120.06552
tryptophan
Tryptophan
ME225307
6305
C00078
2445
205.09716
isoleucine
Isoleucine
ME225189
6306
C00407
1614
132.10191
pantothenate
Pantothenic acid
ME225261
6613
C00864
2218
220.11795
guanosine
Guanosine
ME225181
6802
C00387
1676
284.09895
phenethylamine (isobar with 1-phenylethanamine)
Phenylethylamine
ME225262
7408
C02455
2114.7
122.0964
syringaldehyde
SYRINGALDEHYDE
ME225298
8655
-
3246
183.06519
citrulline
Citrulline
ME225154
9750
C00327
715
176.10297
mevalonolactone
Mevalonolactone
ME225224
10428
-
1784
131.07027
7-methylguanine
7-Methylguanine
ME225132
11361
C02242
1353
166.07234
2-piperidinone
2-Piperidinone
ME225119
12665
-
2034
100.0757
2'-deoxyadenosine
Deoxyadenosine
ME225121
13730
C00559
1632
252.10912
nicotinamide ribonucleotide (NMN)
Nicotinamide ribotide
ME225255
14180
C00455
886
335.06388
4-acetamidobutanoate
4-Acetamidobutanoic acid
ME225127
18189
C02946
1724
146.08117
N1-methyladenosine
1-Methyladenosine
ME225243
27476
C02494
1356
282.11969
stearoyl ethanolamide
Stearoyl-EA
ME225297
27902
-
5968.9
328.32101
adenosine
Adenosine
ME225136
60961
C00212
1650
268.10403
xanthosine
Xanthosine
ME225333
64959
C01762
1785
285.08296
N-acetylserine
N-Acetylserine
ME225237
65249
-
1012
148.06044
glutathione, oxidized (GSSG)
Oxidized glutathione
ME225173
65359
C00127
1535
307.08326
N-acetylvaline
N-Acetylvaline
ME225240
66789
-
2654
160.09682
N-acetylarginine
N-Acetylarginine
ME225228
67427
C02562
1087
217.12952
N-acetylleucine
N-Acetylleucine
ME225234
70912
C02710
3444
174.11247
N-acetylglutamate
N-Acetylglutamic acid
ME225230
70914
C00624
1492
190.071
glycerophosphorylcholine (GPC)
sn-Glycero-3-phosphocholine
ME225175
71920
C00670
694
258.1101
epicatechin
Epicatechin
ME225158
72276
C09727
2860
291.08632
N-acetylhistidine
N-Acetylhistidine
ME225232
75619
C02997
843
198.08732
leucylleucine
Leu-Leu
ME225213
76807
C11332
3012
245.18597
1-methyladenine
1-Methyladenine
ME225106
78821
C02216
953
150.07743
leucylglycine
Leu-Gly
ME225212
79070
-
1800
189.12337
leucylproline
Leu-Pro
ME225216
80817
-
2395
229.15467
1-palmitoylglycerophosphocholine (16:0)
LPC 16:0
ME225110
86554
-
5671
496.33977
tyrosylleucine
Tyr-Leu
ME225312
87071
-
2656
295.16524
N-acetylalanine
N-Acetylalanine
ME225227
88064
C02847
1603
132.06552
loganate
Loganic acid
ME225221
89640
C01512
2641.7
394.17078
naringenin-7-O-glucoside
Naringenin-7-O-glucoside
ME225252
92794
C09099
3665
435.12858
guanosine-2',3'-cyclic monophosphate
2',3' cyclic GMP
ME225182
92823
C06194
1620
346.05472
N6-acetyllysine
N6-Acetyllysine
ME225247
92832
C02727
1134
189.12337
glycylleucine
Gly-Leu
ME225176
92843
C02155
2236
189.12337
N2,N2-dimethylguanosine
N2,N2-Dimethylguanosine
ME225246
92919
-
2157
312.13025
glycylphenylalanine
Gly-Phe
ME225177
92953
-
2377
223.10772
N-carbamoylaspartate
N-Carbamoylaspartic acid
ME225241
93072
C00438
951
177.0506
adenosine 2'-monophosphate (2'-AMP)
Adenosine 2'-phosphate
ME225137
94136
C00946
1625
348.07036
gamma-glutamyltyrosine
gamma-Glutamyltyrosine
ME225167
94340
-
2073
311.12377
N1-methylguanosine
1-Methylguanosine
ME225244
96373
-
1850
298.1146
glycylvaline
Gly-Val
ME225179
97417
-
1572
175.10772
phenylalanylglycine
Phe-Gly
ME225268
98207
-
2120.1
223.10772
N-acetylasparagine
N-Acetylasparagine
ME225229
99715
-
974
175.07134
N6-methyladenosine
N6-Methyladenosine
ME225249
102175
-
1985
282.11969
2'-O-methyladenosine
2'-O-Methyladenosine
ME225122
102213
-
1876
282.11968
gamma-glutamylphenylalanine
gamma-Glutamylphenylalanine
ME225165
111299
-
2846
295.12885
leucylmethionine
Leu-Met
ME225214
118276
-
2504
263.14239
phytosphingosine
Phytosphingosine
ME225276
122121
C12144
5189
318.30027
N-acetylputrescine
N-Acetylputrescine
ME225236
122356
C02714
895
131.11789
procyanidin B2
Procyanidin B2
ME225279
122738
C17639
2525
579.14971
dimethylarginine (SDMA + ADMA)
Dimethylarginine
ME225157
123831
C03626
812
203.15026
glutathione, reduced (GSH)
Glutathione
ME225174
124886
C00051
1274
308.09109
pyroglutamine*
Pyroglutamine
ME225283
134508
-
764
129.06586
valylglycine
Val-Gly
ME225323
136487
-
1330
175.10772
valylserine
Val-Ser
ME225328
139506
-
974
205.11829
proline
Proline
ME225280
145742
C00148
796
116.07061
procyanidin B1
Procyanidin B1
ME225278
146798
C10238
2163
579.14971
gamma-glutamylglutamine
gamma-Glutamylglutamine
ME225162
150914
C05283
806
276.11902
gamma-glutamylleucine
gamma-Glutamylleucine
ME225164
151023
-
2744
261.1445
kynurenine
Kynurenine
ME225206
161166
C00328
1902
209.09207
nicotinate ribonucleoside*
D-Ribosylnicotinate
ME225258
161234
C05841
1105
256.08157
isovitexin
Isovitexin
ME225204
162350
C01714
3551
433.11293
N-acetylglutamine
N-Acetylglutamine
ME225231
182230
C02716
1204
189.08699
histidylleucine
His-Leu
ME225184
189008
-
1482
269.16082
5-hydroxymethylfurfural
5-Hydroxymethyl-2-furancarboxaldehyde
ME225130
237332
C11101
1992
127.03897
leucylalanine
Leu-Ala
ME225209
259321
-
1760
203.13902
leucylphenylalanine
Leu-Phe
ME225215
259325
-
3308
279.17032
leu-leu-leu
Leu-Leu-Leu
ME225207
259327
-
3795
358.27004
alanylleucine
Ala-Leu
ME225141
259583
-
2150
203.13902
isopentenyl adenosine
N6-Isopentenyladenosine
ME225203
266767
C16427
3985
336.16663
leucyltyrosine
Leu-Tyr
ME225220
273262
-
2413
295.16524
valylmethionine
Val-Met
ME225326
292427
-
2000
249.12674
N-acetylproline
N-Acetyl-proline
ME225235
322640
-
2184
158.08117
tryptophylleucine
Trp-Leu
ME225308
323786
-
3369
318.18122
leucyltryptophan
Leu-Trp
ME225219
329275
-
3216
318.18122
valylalanine
Val-Ala
ME225317
334517
-
1278.6
189.12337
phenylalanylaspartate
Phe-Asp
ME225266
335051
-
1901
281.1132
isoleucyltyrosine
Ile-Tyr
ME225201
342468
-
2300
295.16524
isoleucylglycine
Ile-Gly
ME225195
342532
-
1732
189.12337
N6,N6-dimethyladenosine
N(6),N(6)-Dimethyladenosine
ME225250
348206
-
2525
296.13533
valylleucine
Val-Leu
ME225325
352039
-
2503.3
231.17032
valylvaline
Val-Val
ME225331
409682
-
1842
217.15467
threonylvaline
Thr-Val
ME225303
416721
-
1574.5
219.13394
alanylisoleucine
Ala-Ile
ME225140
417358
-
2011
203.13902
isoleucylphenylalanine
Ile-Phe
ME225198
435728
-
3155
279.17032
5-methylthioadenosine (MTA)
5'-Methylthioadenosine
ME225131
439176
C00170
2427
298.09684
nicotinamide riboside*
Nicotinamide riboside
ME225256
439924
C03150
955
255.09755
gamma-glutamylalanine
gamma-Glutamylalanine
ME225161
440103
-
1108
219.09755
1-myristoylglycerophosphocholine (14:0)
LPC 14:0
ME225107
460604
C04230
5481
468.30847
riboflavin (Vitamin B2)
Riboflavin
ME225285
493570
C00255
3111
377.14557
1-stearoylglycerophosphocholine (18:0)
LPC 18:0
ME225112
497299
-
5844
524.37107
N-acetyltryptophan
N-Acetyl-tryptophan
ME225239
700653
C03137
3553
247.10772
3,4-dimethoxycinnamic acid
3-(3,4-Dimethoxyphenyl)-2-propenoic acid
ME225125
717531
-
3981
209.08084
3,4,5-trimethoxycinnamate
3,4,5-Trimethoxycinnamic acid
ME225126
735755
-
4116
239.0914
isoferulate
Isoferulic acid
ME225188
736186
C10470
3576
195.06519
alanyltryptophan
Ala-Trp
ME225143
1550278
-
2630
276.13427
N-acetylisoleucine
N-Acetylisoleucine
ME225233
2802421
-
3370
174.11247
glycylproline
Gly-Pro
ME225178
3013625
-
1115
173.09207
N2-methylguanosine
2-Methylguanosine
ME225245
3035422
-
1950
298.1146
tyrosylphenylalanine
Tyr-Phe
ME225313
3421919
-
2890
329.14959
S-methylglutathione
S-Methylglutathione
ME225287
3605667
C11347
1610
322.10674
leucylserine
Leu-Ser
ME225217
3621685
-
1519.7
219.13394
gamma-glutamyltryptophan
gamma-Glutamyltryptophan
ME225166
3989307
-
3033
334.13975
valylthreonine
Val-Thr
ME225329
4046492
-
1094
219.13394
histidylisoleucine
His-Ile
ME225183
4060215
-
1414.9
269.16082
valyltyrosine
Val-Tyr
ME225330
4065033
-
2000
281.14959
phenylalanylleucine
Phe-Leu
ME225271
4078229
-
3252
279.17032
phenylalanylvaline
Phe-Val
ME225274
4096934
-
2570
265.15467
threonylphenylalanine
Thr-Phe
ME225302
4099799
-
2500
267.13394
leucylasparagine
Leu-Asn
ME225210
4128305
-
1418
246.14484
valylarginine
Val-Arg
ME225318
4266827
-
794.2
274.18737
isoleucylasparagine
Ile-Asn
ME225191
4414300
-
1340
246.14484
threonylleucine
Thr-Leu
ME225301
4420322
-
2204
233.14959
phenylalanylglutamate
Phe-Glu
ME225267
4422358
-
2005
295.12885
histidylphenylalanine
His-Phe
ME225185
4466133
-
1730
303.14517
seryltyrosine
Ser-Tyr
ME225292
4575735
-
1714
269.1132
isoleucylalanine
Ile-Ala
ME225190
5246009
-
1686
203.13902
isoleucylvaline
Ile-Val
ME225202
5246011
-
2202
231.17032
valylisoleucine
Val-Ile
ME225324
5246012
-
2365
231.17032
valylglutamine
Val-Gln
ME225322
5253209
-
1102
246.14484
leucylglutamate
Leu-Glu
ME225211
5259589
-
1716
261.1445
coniferyl aldehyde
Coniferyl aldehyde
ME225155
5280536
C02666
3587
179.07027
luteolin-7-O-glucoside
Luteolin-7-O-glucoside
ME225222
5280637
C03951
3590
449.10784
apigenin-7-o-glucoside
Apigenin-7-O-glucoside
ME225144
5280704
C04608
3841
433.11293
sinapoyl aldehyde
Sinapoyl aldehyde
ME225294
5280802
C05610
3564
209.08084
quercetin-3-o-glucoside
Quercetin 3-glucoside
ME225284
5280804
C05623
3649
465.10276
rutin
Rutin
ME225286
5280805
C05625
3630
611.16067
pheophorbide A
Pheophorbide a
ME225275
5323510
C18021
6053
593.27585
sphingosine
Sphingosine
ME225296
5353955
C00319
5197
300.28971
norophthalmate*
Norophthalmic acid
ME225259
5489007
-
989
276.11902
tigloylglycine
Tiglylglycine
ME225304
6441567
-
2523
158.08117
phenylalanylphenylalanine
Phe-Phe
ME225272
6993090
-
3317
313.15467
valylphenylalanine
Val-Phe
ME225327
6993119
-
2790
265.15467
phenylalanylalanine
Phe-Ala
ME225264
6993123
-
2047.6
237.12337
tyrosylvaline
Tyr-Val
ME225314
7009560
-
2041
281.14959
valylglutamate
Val-Glu
ME225321
7009623
-
1346
247.12885
gamma-glutamylvaline
gamma-Glutamylvaline
ME225168
7015683
-
2040
247.12885
ophthalmate
Ophthalmic acid
ME225260
7018721
-
1457
290.13467
valylasparagine
Val-Asn
ME225319
7020200
-
912
232.12919
phenylalanylserine
Phe-Ser
ME225273
9859812
-
1808
253.11829
valylaspartate
Val-Asp
ME225320
9964657
-
1073.3
233.1132
2-stearoylglycerophosphocholine*
LPC 18:0
ME225120
10208382
-
5780
524.37107
phenylalanylarginine
Phe-Arg
ME225265
10268029
-
1553
322.18737
isoleucylleucine
Ile-Leu
ME225197
11644431
-
2856
245.18597
1-linoleoylglycerophosphocholine (18:2n6)
LPC 18:2
ME225104
11988421
C04100
5574
520.33977
gamma-glutamylisoleucine*
gamma-Glutamylisoleucine
ME225163
14253342
-
2644
261.1445
2-palmitoylglycerophosphocholine*
LPC 0:0/16:0
ME225118
15061532
-
5604
496.33977
1-oleoylglycerophosphocholine (18:1)
LPC 18:1
ME225109
16081932
-
5700
522.35542
1-margaroylglycerophosphocholine (17:0)
LPC 17:0
ME225105
24779463
C04230
5750
510.35542
1-linolenoylglycerophosphocholine (18:3n3)*
LPC 18:3
ME225103
-
-
5527.9
518.32412
1-nonadecanoylglycerophosphocholine(19:0)*
LPC 19:0
ME225108
-
-
5917.4
538.38672
1-pentadecanoylglycerophosphocholine (15:0)*
LPC 15:0
ME225111
-
-
5563
482.32412
2-linoleoylglycerophosphocholine*
LPC 18:2
ME225114
-
-
5544
520.33977
2-linoleoylglycerophosphoethanolamine*
LPE 18:2
ME225115
-
-
5541
478.29282
2-oleoylglycerophosphocholine*
LPC 18:1
ME225116
-
-
5640
522.35542
2-oleoylglycerophosphoethanolamine*
LPE 18:1
ME225117
-
-
5625
480.30847
7-methylguanosine
7-Methylguanosine
ME225133
-
-
1451
298.1146
acetylcholine
Acetylcholine
ME225134
-
-
866
146.11756
asparagylisoleucine
-
ME225146
-
-
2070
246.14484
asparagylleucine
Asn-Leu
ME225147
-
-
2170
246.14484
asparagylvaline
Asn-Val
ME225148
-
-
1517.3
232.12919
beta-hydroxyisovaleroylcarnitine
CAR 4:0;OH,Me
ME225150
-
-
1683
262.1649
gamma-glutamyl-2-aminobutyrate
gamma-Glutamyl-2-aminobutanoate
ME225160
-
-
1589
233.1132
glutamine-isoleucine
Gln-Ile
ME225171
-
-
2070.6
260.16049
glutamine-leucine
Gln-Leu
ME225172
-
-
2180
260.16049
histidylvaline
His-Val
ME225186
-
-
849
255.14517
isoleucylaspartate
Ile-Asp
ME225192
-
-
1552
247.12885
isoleucylglutamate
Ile-Glu
ME225193
-
-
1650
261.1445
isoleucylglutamine
Ile-Gln
ME225194
-
-
1530
260.16049
isoleucylisoleucine
Ile-Ile
ME225196
-
-
2678
245.18597
isoleucylserine
Ile-Ser
ME225199
-
-
1472.5
219.13394
isoleucylthreonine
Ile-Thr
ME225200
-
-
1555.1
233.14959
leucylthreonine
Leu-Thr
ME225218
-
-
1621.9
233.14959
N6-carbamoylthreonyladenosine
N6-Carbamoyl-L-threonyladenosine
ME225248
-
-
2656
413.14154
N-acetyl-1-methylhistidine*
N-Acetyl-3-methylhistidine
ME225225
-
-
1019
212.10297
N-acetyl-3-methylhistidine*
N-Acetyl-3-methylhistidine
ME225226
-
-
935
212.10297
phenylalanylhistidine
Phe-His
ME225269
-
-
1475.9
303.14517
phenylalanylisoleucine
Phe-Ile
ME225270
-
-
3050
279.17032
serylisoleucine*
Ser-Ile
ME225289
-
-
2021
219.13394
serylleucine
Ser-Leu
ME225290
-
-
2106
219.13394
serylphenyalanine
Ser-Phe
ME225291
-
-
2348
253.11829
serylvaline
Ser-Val
ME225293
-
-
1501
205.11829
threonylisoleucine
Thr-Ile
ME225300
-
-
2135
233.14959
tyrosylisoleucine
Tyr-Ile
ME225311
-
-
2518
295.16524
Analysis: UPLC/MS/MS NEGATIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
3-methyl-2-oxovalerate
3-Methyl-2-oxovaleric acid
ME225370
47
C00671
2106
129.05571
3-methyl-2-oxobutyrate
Ketoisovaleric acid
ME225369
49
C00141
1489
115.04006
4-methyl-2-oxopentanoate
Ketoleucine
ME225372
70
C00233
2200
129.05571
2-isopropylmalate
2-Isopropylmalic acid
ME225359
77
C02504
732
175.06119
citrate
Citric acid
ME225386
311
C00158
591
191.01972
caprylate (8:0)
Caprylic acid
ME225383
379
C06423
4367
143.10775
hippurate
Hippuric acid
ME225396
464
C01586
2136
178.05096
dihydroquercetin
Taxifolin
ME225391
471
C12316
2210
303.05102
hypoxanthine
Hypoxanthine
ME225398
790
C00262
1313
135.03123
orotate
Orotic acid
ME225416
967
C00295
768
155.00983
palmitate (16:0)
Palmitic acid
ME225417
985
C00249
5619
255.23295
phosphoethanolamine
Phosphoethanolamine
ME225421
1015
C00346
644
140.01182
urate
Uric acid
ME225431
1175
C00366
769
167.02106
vanillin
Vanillin
ME225435
1183
C00755
2320
151.04006
methyl-beta-glucopyranoside
-
ME225407
2108
-
1083
193.07176
phenyllactate (PLA)
Phenyllactic acid
ME225420
3848
C05607
2237
165.05571
palmitoyl ethanolamide
Palmitoyl-EA
ME225419
4671
C16512
6416
298.27515
stearate (18:0)
Stearic acid
ME225429
5281
C01530
5886
283.26425
inosine
Inosine
ME225399
6021
C00294
1600
267.07349
uridine
Uridine
ME225432
6029
C00299
1430
243.06226
histidine
Histidine
ME225397
6274
C00135
757
154.0622
pyridoxate
4-Pyridoxic acid
ME225424
6723
C00847
2210
182.04588
5-oxoproline
Pyroglutamic acid
ME225374
7405
C01879
744
128.03531
heptanoate (7:0)
Heptylic acid
ME225395
8094
C17714
3695
129.0921
vanillate
Vanillic acid
ME225434
8468
C06672
1159
167.03498
caproate (6:0)
Caproic acid
ME225382
8892
C01585
2766
115.07645
3-(4-hydroxyphenyl)lactate
Hydroxyphenyllactic acid
ME225366
9378
C03672
1395
181.05063
isovalerate
Isovaleric acid
ME225401
10430
C08262
1623
101.0608
margarate (17:0)
Margaric acid
ME225406
10465
-
5733
269.2486
syringic acid
Syringic acid
ME225430
10742
C10833
1416
197.04554
dihydroferulic acid
Dihydroferulic acid
ME225390
14340
-
1929
195.06628
3-hydroxydecanoate
3-Hydroxydecanoic acid
ME225367
26612
-
4681
187.13396
3-hydroxyoctanoate
3-Hydroxyoctanoic acid
ME225368
26613
-
3463
159.10266
secoisolariciresinol
Secoisolariciresinol
ME225427
65373
C18167
3987
361.16566
N-acetyltyrosine
N-Acetyltyrosine
ME225413
68310
-
1677
222.07718
beta-hydroxyisovalerate
3-Hydroxyisovaleric acid
ME225381
69362
-
1043
117.05572
2-hydroxystearate
2-Hydroxystearic acid
ME225358
69417
C03045
5705
299.25917
8-hydroxyoctanoate
8-Hydroxyoctanoic acid
ME225375
69820
-
2323
159.10266
pinoresinol
Pinoresinol
ME225422
73399
-
4167
357.13436
N-acetylphenylalanine
N-Acetylphenylalanine
ME225410
74839
C03519
2590
206.08226
alpha-hydroxyisocaproate
2-Hydroxyisocaproic acid
ME225378
83697
C03264
1854
131.07136
2-hydroxypalmitate
2-Hydroxypalmitic acid
ME225357
92836
-
5508
271.22786
alpha-hydroxyisovalerate
2-Hydroxy-3-methylbutyric acid
ME225379
99823
-
1142
117.05571
2-palmitoylglycerol (2-monopalmitin)
MG 0:0/16:0/0:0
ME225363
123409
-
6112.6
255.23295
N-acetylthreonine
N-Acetylthreonine
ME225412
152204
C01118
846
160.06153
pyroglutamylvaline
PyroGlu-Val
ME225425
152416
-
1755
227.10373
N-acetyltaurine
N-Acetyltaurine
ME225411
159864
-
794.2
166.01795
2-hydroxy-3-methylvalerate
2-Hydroxy-3-methyl-pentanoic acid
ME225356
164623
-
1787
131.07136
N-acetylmethionine sulfoxide
N-Acetylmethionine sulfoxide
ME225409
193368
-
926
206.0492
cytosine-2',3'-cyclic monophosphate
2',3' cyclic CMP
ME225387
417654
C02354
957
304.03401
2-methylcitrate
2-Methylcitric acid
ME225361
439681
C02225
596
205.03537
cinnamate
trans-Cinnamic acid
ME225385
444539
C00423
2888
147.04515
resveratrol
Resveratrol
ME225426
445154
C03582
3818
227.07136
5-methyluridine (ribothymidine)
Ribothymidine
ME225373
445408
-
1774
257.07791
palmitoleate (16:1n7)
Palmitoleic acid
ME225418
445638
C08362
5477
253.2173
oleate (18:1n9)
Oleic acid
ME225414
445639
C00712
5660
281.2486
ferulate
trans-Ferulic acid
ME225394
445858
C01494
1810
193.05063
N-acetylmethionine
N-Acetylmethionine
ME225408
448580
C02712
1805
190.05434
4-hydroxycinnamate
cis-p-Coumaric acid
ME225371
637542
C00811
1474
163.04006
sinapate
Sinapic acid
ME225428
637775
C00482
1986
223.06119
1-palmitoylglycerophosphoglycerol*
LPG 16:0
ME225347
3300276
-
5549.7
483.2728
uridine-2',3'-cyclic monophosphate
2',3' cyclic UMP
ME225433
4634036
C02355
1082
305.01803
apigenin
Apigenin
ME225380
5280443
C01477
3880
269.04554
luteolin
Luteolin
ME225405
5280445
C01514
3545
285.04046
linoleate (18:2n6)
Linoleic acid
ME225403
5280450
C01595
5533
279.23295
dihomo-linolenate (20:3n3 or n6)
Dihomo-gamma-linolenic acid
ME225389
5280581
C03242
5600
305.2486
chrysoeriol
Chrysoeriol
ME225384
5280666
C04293
3935.2
299.05611
abscisate
Abscisic acid
ME225377
5280896
C06082
3195
263.12888
linolenate [alpha or gamma; (18:3n3 or 6)]
Octadecatrienoic acid
ME225404
5280934
C06427
5450
277.2173
eicosenoate (20:1n9 or 11)
cis-Gondoic acid
ME225393
5282768
-
5955
309.27982
docosadienoate (22:2n6)
13Z,16Z-Docosadienoic acid
ME225392
5282807
C16533
6017
335.29555
oleic ethanolamide
Oleoyl-EA
ME225415
5283454
-
6553
324.2908
1-oleoylglycerol (1-monoolein)
MG 18:1
ME225341
5283468
-
6457
281.2486
1-linoleoylglycerol (1-monolinolein)
MG 18:2
ME225336
5283469
-
6226
279.23295
10-heptadecenoate (17:1n7)
10Z-Heptadecenoic acid
ME225352
5312435
-
5558
267.23295
10-nonadecenoate (19:1n9)
Nonadeca-10Z-enoic acid
ME225353
5312513
-
5775
295.26425
2-oleoylglycerol (2-monoolein)
MG 0:0/18:1(9Z)/0:0
ME225362
5319879
-
6364.3
281.2486
2-linoleoylglycerol (2-monolinolein)
MG 18:2
ME225360
5365676
-
5988
279.23295
1-palmitoylglycerophosphate
LPA 16:0
ME225345
6419701
C04036
5752
409.23606
dihomo-linoleate (20:2n6)
11Z,14Z-Eicosadienoic acid
ME225388
6439848
C16525
5722
307.26425
1-stearoylglycerophosphoethanolamine
LPE 18:0/0:0
ME225349
9547068
-
6200
480.30956
1-palmitoylglycerophosphoethanolamine
LPE 16:0
ME225346
9547069
-
5940
452.27826
1-oleoylglycerophosphoethanolamine
LPE 18:1
ME225342
9547071
-
5928
478.29391
9,10-DiHOME
9,10-DiHOME
ME225376
9966640
C14828
5177
313.23843
12,13-DiHOME
12,13-DiHOME
ME225354
10236635
C14829
5137
313.23843
1-linoleoylglycerophosphoethanolamine*
LPE 18:2
ME225337
52925130
-
5725
476.27826
1-linolenoylglycerol
MG 18:3
ME225335
53480978
-
5795
277.2173
13-HODE + 9-HODE
HODE
ME225355
-
-
5270
295.22786
1-linoleoylglycerophosphoinositol*
LPI 18:2
ME225338
-
-
5487
595.28888
1-linoleoylglycerophosphoserine*
LPS 18:2
ME225339
-
-
5497.4
520.26809
1-margaroylglycerophosphoethanolamine*
LPE 17:0
ME225340
-
-
6029
466.29391
1-oleoylglycerophosphoglycerol*
LPG 18:1
ME225343
-
-
5586.8
509.2885
1-oleoylglycerophosphoinositol*
LPI 18:1
ME225344
-
-
5577
597.30453
1-palmitoylglycerophosphoinositol*
LPI 16:0
ME225348
-
-
5573
571.28888
1-stearoylglycerophosphoglycerol
LPG 18:0
ME225350
-
-
5826
511.30414
1-stearoylglycerophosphoinositol
LPI 18:0/0:0
ME225351
-
-
5800
599.32018
2-palmitoylglycerophosphoethanolamine*
LPE 16:0
ME225364
-
-
5790
452.27826
2-palmitoylglycerophosphoglycerol*
LPG 16:0
ME225365
-
-
5497
483.2728
Isobar: fructose 1,6-diphosphate, glucose 1,6-diph...
-
ME225400
-
-
572
338.9888
kaempferol 3-O-beta-glucoside
-
ME225402
-
-
3085
447.09328
pseudouridine
Pseudouridine
ME225423
-
C02067
1104
243.06226
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