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Return to study ST000508 main page
Analysis: GC/MS POSITIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
1,2-propanediol
1,2-Propanediol
ME156398
1030
C00583
1041
117
2,3-butanediol
2,3-Butanediol
ME156404
262
C03044
1075
116.9
lactate
Lactic acid
ME156457
612
C00186
1102.8
116.9
glycolate (hydroxyacetate)
Glycolic acid
ME156452
757
C00160
1119
177
pyruvate
Pyruvic acid
ME156469
1060
C00022
1130.6
217
alanine
Alanine
ME156415
5950
C00041
1147.6
115.9
glycine
Glycine
ME156451
750
C00037
1166
101.9
2-hydroxybutyrate (AHB)
2-Hydroxybutyric acid
ME156401
440864
C05984
1169.4
131
pyromucic acid
2-Furoic acid
ME156468
6919
C01546
1181.2
125
3-hydroxypropanoate
Hydroxypropionic acid
ME156409
68152
C01013
1187.1
177.1
3-hydroxypyridine
3-Hydroxypyridine
ME156410
7971
-
1187.1
152
2-pyrrolidinone
2-Pyrrolidinone
ME156403
12025
-
1190.9
142
3-hydroxybutyrate (BHBA)
3-Hydroxybutyric acid
ME156408
441
C01089
1203.5
116.9
2-aminobutyrate
2-Aminobutyric acid
ME156400
439691
C02261
1215.7
130
methylphosphate
Methanolphosphate
ME156463
13130
-
1221
240.9
1,3-dihydroxyacetone
Dihydroxyacetone
ME156399
670
C00184
1263
103
acetylphosphate
Acetylphosphate
ME156414
186
C00227
1263
211
4-hydroxybutyrate (GHB)
4-Hydroxybutyric acid
ME156412
10413
C00989
1277
233.1
acetoacetate
Acetoacetic acid
ME156413
96
C00164
1285
231.1
ethanolamine
Ethanolamine
ME156434
700
C00189
1304
174.1
phosphate
Phosphoric acid
ME156466
1061
C00009
1307.7
298.9
glycerol
Glycerol
ME156450
753
C00116
1311
205
trihydroxybutane
1,2,3-Butanetriol
ME156483
20497
-
1329.5
117
succinate
Succinic acid
ME156478
1110
C00042
1348
247
glycerate
Glyceric acid
ME156449
752
C00258
1360.7
189
fumarate
Fumaric acid
ME156440
-
C00122
1382.1
245
serine
Serine
ME156475
5951
C00065
1389.1
204
cyano-alanine
Cyanoalanine
ME156427
13538
C02512
1402
140.9
2,3-dihydroxyisovalerate
2,3-Dihydroxyisovaleric acid
ME156405
677
C04039
1422
131
beta-hydroxypyruvate
Hydroxypyruvic acid
ME156423
964
C00168
1425.1
221
thymine
Thymine
ME156482
1135
C00178
1429.1
255
erythrose
Erythrose
ME156432
94176
C01796
1431.1
217.1
S-methylcysteine
Methylcysteine
ME156474
24417
-
1447.8
162.1
erythronic gamma-lactone
Erythrono-1,4-lactone
ME156431
5325915
-
1450
247.1
beta-alanine
beta-Alanine
ME156422
239
C00099
1451.8
174
homoserine
Homoserine
ME156453
12647
C00263
1471
218.1
citramalate
Citramalic acid
ME156426
1081
C00815
1490.7
247
erythrulose
Erythrulose
ME156433
5460032
C02045
1496
205.1
malate
Malic acid
ME156459
525
C00149
1502
233
threitol
Threitol
ME156480
169019
C16884
1513
217.1
erythritol
Erythritol
ME156429
222285
C00503
1517.5
217
trizma acetate
2-Amino-2-methylol-propane-1,3-diol
ME156484
6503
C07182
1525
306.2
erythronate*
Erythronic acid
ME156430
2781043
-
1546.9
292.1
threonate
Threonic acid
ME156481
151152
C01620
1560.7
292.1
2-hydroxyglutarate
2-Hydroxyglutaric acid
ME156402
43
C02630
1576
247
3-deoxyglucosone
3-Deoxyglucosone
ME156406
159630
-
1579.3
129
4-hydroxy catechol
-
ME156411
10787
C02814
1599
342.2
lyxose
Lyxose
ME156458
-
C00476
1603.5
204.1
arabinose
Arabinose
ME156417
66308
C00216
1631.6
217
ribose
Ribose
ME156472
5779
C00121
1639.2
204
asparagine
Asparagine
ME156421
6267
C00152
1651.2
231
ribulose
L-Ribulose
ME156473
151261
C00309
1662
306.1
ribonate
Ribonic acid
ME156471
5460677
-
1663.1
246.1
xylulose
Xylulose
ME156488
5289590
C00310
1668
306.1
xylitol
Xylitol
ME156485
6912
C00379
1677.6
307.2
fucose
Fucose
ME156439
19466
C01018
1682.2
204
arabitol
Arabitol
ME156418
94154
C01904
1687.5
307.1
ribitol
Ribitol
ME156470
6912
C00474
1692.4
217
putrescine
Putrescine
ME156467
1045
C00134
1705.8
174
xylonate
Xylonic acid
ME156486
6602431
C05411
1722
292
xylose
Xylose
ME156487
135191
C00181
1723.9
204
arabonate
Arabinonic acid
ME156419
122045
C00878
1736
292.1
glucose
Glucose
ME156447
79025
C00031
1780.9
217
fructose
Fructose
ME156436
5984
C00095
1831
305.1
glucono-1,5-lactone
Gluconolactone
ME156444
7027
C00198
1838
275.1
mannitol
Mannitol
ME156461
6251
C00392
1839
319.1
sorbitol
Sorbitol
ME156477
107428
C00794
1843
319.1
ascorbate (Vitamin C)
Vitamin C
ME156420
-
C00072
1850.1
332.1
glucosamine
Glucosamine
ME156446
441477
C00329
1851
203
gluconate
Gluconic acid
ME156443
10690
C00257
1879.4
333
glucosaminate
Glucosaminic acid
ME156445
73563
C03752
1900
291.1
sinapyl alcohol
Sinapyl alcohol
ME156476
5280507
C02325
1923
354.1
myo-inositol
Myo-inositol
ME156464
892
C00137
1924.9
217
3-deoxyoctulosonate
-
ME156407
4636210
-
1942
373.2
ethyl linoleate
-
ME156435
5282184
D01590
1963
262.29
fructose 1-phosphate
Fructose 1-phosphate
ME156437
65246
C01094
1983.1
445.2
fructose-6-phosphate
Fructose 6-phosphate
ME156438
69507
C05345
1994.9
315.1
glucose-6-phosphate (G6P)
Glucose 6-phosphate
ME156448
5958
C00668
2042.7
387.2
inositol 1-phosphate (I1P)
Inositol 3-phosphate
ME156454
440194
C04006
2057.8
318.1
inositol 2-phosphate (I2P)
Maltulose
ME156455
-
C01177
2072.9
318.1
1-palmitoylglycerol (1-monopalmitin)
MG 16:0/0:0/0:0
ME156397
14900
-
2119.5
371.3
sucrose
Sucrose
ME156479
5988
C00089
2136.1
361.1
maltulose
Maltulose
ME156460
44630390
C19633
2157
361.19
digalacturonic acid
Digalacturonic acid
ME156428
6857565
C02273
2220.9
375.2
isomaltose
Isomaltose
ME156456
439193
C00252
2221.8
204.1
galactinol
Galactinol
ME156441
439451
C01235
2226.1
433.3
palatinitol
1,2,3-Butanetriol
ME156465
3034828
-
2233
204
gamma-tocopherol
gamma-Tocopherol
ME156442
14986
C02483
2264
223.1
alpha-tocopherol
alpha-Tocopherol
ME156416
14985
C02477
2305.4
502.5
campesterol
Campesterol
ME156425
173183
C01789
2353
343.4
1-kestose
1-Kestose
ME156396
440080
C03661
2376.9
361.1
beta-sitosterol
Sitosterol
ME156424
222284
C01753
2380.8
357.4
melezitose
Melezitose
ME156462
92817
C08243
2403
361.1
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
adenine
Adenine
ME156522
190
C00147
1003
136.06178
N-acetylserine
N-Acetylserine
ME156624
65249
-
1012
148.06044
N-acetyl-1-methylhistidine*
N-Acetyl-3-methylhistidine
ME156612
-
-
1019
212.10297
guanine
Guanine
ME156567
764
C00242
1022
152.05669
valine
Valine
ME156703
6287
C00183
1040
118.08626
cytidine
Cytidine
ME156543
6175
C00475
1065
244.0928
valylaspartate
Val-Asp
ME156707
9964657
-
1073.3
233.1132
4-guanidinobutanoate
4-Guanidinobutanoic acid
ME156515
500
C01035
1085
146.09241
N-acetylarginine
N-Acetylarginine
ME156615
67427
C02562
1087
217.12952
valylthreonine
Val-Thr
ME156716
4046492
-
1094
219.13394
valylglutamine
Val-Gln
ME156709
5253209
-
1102
246.14484
nicotinate ribonucleoside*
D-Ribosylnicotinate
ME156645
161234
C05841
1105
256.08157
gamma-glutamylalanine
gamma-Glutamylalanine
ME156548
440103
-
1108
219.09755
glycylproline
Gly-Pro
ME156565
3013625
-
1115
173.09207
pipecolate
Pipecolic acid
ME156664
849
C00408
1120
130.08626
N6-acetyllysine
N6-Acetyllysine
ME156634
92832
C02727
1134
189.12337
uracil
Uracil
ME156702
1174
C00106
1149
113.03456
N-acetylglutamine
N-Acetylglutamine
ME156618
182230
C02716
1204
189.08699
adenosine 5-monophosphate (AMP)
AMP
ME156525
6083
C00020
1210
348.07037
pyridoxal
Pyridoxal
ME156668
1050
C00250
1210
168.06552
nicotinate
Nicotinic acid
ME156644
938
C00253
1241
124.03931
nicotinamide
Niacinamide
ME156640
936
C00153
1267
123.05529
1-amino-1-cyclopentanecarboxylic acid
1-Azaniumylcyclopentane-1-carboxylate
ME156489
2901
C03969
1270
130.08626
glutathione, reduced (GSH)
Glutathione
ME156561
124886
C00051
1274
308.09109
valylalanine
Val-Ala
ME156704
334517
-
1278.6
189.12337
valylglycine
Val-Gly
ME156710
136487
-
1330
175.10772
isoleucylasparagine
Ile-Asn
ME156578
4414300
-
1340
246.14484
valylglutamate
Val-Glu
ME156708
7009623
-
1346
247.12885
7-methylguanine
7-Methylguanine
ME156519
11361
C02242
1353
166.07234
N1-methyladenosine
1-Methyladenosine
ME156630
27476
C02494
1356
282.11969
nicotinamide adenine dinucleotide (NAD+)
NAD+
ME156641
5893
C00003
1370
664.1164
pyridoxine (Vitamin B6)
Pyridoxine
ME156669
1054
C00314
1386
170.08117
histidylisoleucine
His-Ile
ME156570
4060215
-
1414.9
269.16082
leucylasparagine
Leu-Asn
ME156597
4128305
-
1418
246.14484
xanthine
Xanthine
ME156719
1188
C00385
1430
153.04071
7-methylguanosine
7-Methylguanosine
ME156520
-
-
1451
298.1146
3-hydroxykynurenine
Hydroxykynurenine
ME156510
89
C02794
1453
225.08699
ophthalmate
Ophthalmic acid
ME156647
7018721
-
1457
290.13467
isoleucylserine
Ile-Ser
ME156586
-
-
1472.5
219.13394
phenylalanylhistidine
Phe-His
ME156656
-
-
1475.9
303.14517
histidylleucine
His-Leu
ME156571
189008
-
1482
269.16082
adenosine-2,3-cyclic monophosphate
2',3' cyclic AMP
ME156526
2024
C02353
1484
330.0598
N-acetylglutamate
N-Acetylglutamic acid
ME156617
70914
C00624
1492
190.071
serylvaline
Ser-Val
ME156680
-
-
1501
205.11829
tyramine
Tyramine
ME156696
5610
C00483
1503
138.09134
tyrosine
Tyrosine
ME156697
6057
C00082
1516
182.08117
asparagylvaline
Asn-Val
ME156535
-
-
1517.3
232.12919
leucylserine
Leu-Ser
ME156604
3621685
-
1519.7
219.13394
isoleucylglutamine
Ile-Gln
ME156581
-
-
1530
260.16049
glutathione, oxidized (GSSG)
Oxidized glutathione
ME156560
65359
C00127
1535
307.08326
isoleucylaspartate
Ile-Asp
ME156579
-
-
1552
247.12885
phenylalanylarginine
Phe-Arg
ME156652
10268029
-
1553
322.18737
isoleucylthreonine
Ile-Thr
ME156587
-
-
1555.1
233.14959
glycylvaline
Gly-Val
ME156566
97417
-
1572
175.10772
threonylvaline
Thr-Val
ME156690
416721
-
1574.5
219.13394
gamma-glutamyl-2-aminobutyrate
gamma-Glutamyl-2-aminobutanoate
ME156547
-
-
1589
233.1132
N-acetylalanine
N-Acetylalanine
ME156614
88064
C02847
1603
132.06552
S-methylglutathione
S-Methylglutathione
ME156674
3605667
C11347
1610
322.10674
isoleucine
Isoleucine
ME156576
6306
C00407
1614
132.10191
guanosine-2',3'-cyclic monophosphate
2',3' cyclic GMP
ME156569
92823
C06194
1620
346.05472
leucylthreonine
Leu-Thr
ME156605
-
-
1621.9
233.14959
adenosine 2-monophosphate (2-AMP)
Adenosine 2'-phosphate
ME156524
94136
C00946
1625
348.07036
2-deoxyadenosine
Deoxyadenosine
ME156508
13730
C00559
1632
252.10912
adenosine
Adenosine
ME156523
60961
C00212
1650
268.10403
isoleucylglutamate
Ile-Glu
ME156580
-
-
1650
261.1445
serotonin (5HT)
Serotonin
ME156675
5202
C00780
1660
177.10224
leucine
Leucine
ME156595
6106
C00123
1674
132.10191
guanosine
Guanosine
ME156568
6802
C00387
1676
284.09895
beta-hydroxyisovaleroylcarnitine
CAR 4:0;OH,Me
ME156537
-
-
1683
262.1649
isoleucylalanine
Ile-Ala
ME156577
5246009
-
1686
203.13902
seryltyrosine
Ser-Tyr
ME156679
4575735
-
1714
269.1132
leucylglutamate
Leu-Glu
ME156598
5259589
-
1716
261.1445
4-acetamidobutanoate
4-Acetamidobutanoic acid
ME156514
18189
C02946
1724
146.08117
histidylphenylalanine
His-Phe
ME156572
4466133
-
1730
303.14517
isoleucylglycine
Ile-Gly
ME156582
342532
-
1732
189.12337
leucylalanine
Leu-Ala
ME156596
259321
-
1760
203.13902
3-methoxytyrosine
3-Methoxytyrosine
ME156511
1670
-
1765
212.09174
mevalonolactone
Mevalonolactone
ME156611
10428
-
1784
131.07027
xanthosine
Xanthosine
ME156720
64959
C01762
1785
285.08296
leucylglycine
Leu-Gly
ME156599
79070
-
1800
189.12337
phenylalanylserine
Phe-Ser
ME156660
9859812
-
1808
253.11829
valylvaline
Val-Val
ME156718
409682
-
1842
217.15467
N1-methylguanosine
1-Methylguanosine
ME156631
96373
-
1850
298.1146
2-O-methyladenosine
2'-O-Methyladenosine
ME156509
102213
-
1876
282.11968
phenylalanylaspartate
Phe-Asp
ME156653
335051
-
1901
281.1132
kynurenine
Kynurenine
ME156593
161166
C00328
1902
209.09207
N2-methylguanosine
2-Methylguanosine
ME156632
3035422
-
1950
298.1146
N6-methyladenosine
N6-Methyladenosine
ME156636
102175
-
1985
282.11969
5-hydroxymethylfurfural
5-Hydroxymethyl-2-furancarboxaldehyde
ME156517
237332
C11101
1992
127.03897
valylmethionine
Val-Met
ME156713
292427
-
2000
249.12674
valyltyrosine
Val-Tyr
ME156717
4065033
-
2000
281.14959
phenylalanylglutamate
Phe-Glu
ME156654
4422358
-
2005
295.12885
alanylisoleucine
Ala-Ile
ME156527
417358
-
2011
203.13902
serylisoleucine*
Ser-Ile
ME156676
-
-
2021
219.13394
2-piperidinone
2-Piperidinone
ME156506
12665
-
2034
100.0757
gamma-glutamylvaline
gamma-Glutamylvaline
ME156555
7015683
-
2040
247.12885
tyrosylvaline
Tyr-Val
ME156701
7009560
-
2041
281.14959
phenylalanylalanine
Phe-Ala
ME156651
6993123
-
2047.6
237.12337
phenylalanine
Phenylalanine
ME156650
6140
C00079
2056
166.08626
asparagylisoleucine
-
ME156533
-
-
2070
246.14484
glutamine-isoleucine
Gln-Ile
ME156558
-
-
2070.6
260.16049
gamma-glutamyltyrosine
gamma-Glutamyltyrosine
ME156554
94340
-
2073
311.12377
serylleucine
Ser-Leu
ME156677
-
-
2106
219.13394
phenethylamine (isobar with 1-phenylethanamine)
Phenylethylamine
ME156649
7408
C02455
2114.7
122.0964
phenylalanylglycine
Phe-Gly
ME156655
98207
-
2120.1
223.10772
threonylisoleucine
Thr-Ile
ME156687
-
-
2135
233.14959
alanylleucine
Ala-Leu
ME156528
259583
-
2150
203.13902
N2,N2-dimethylguanosine
N2,N2-Dimethylguanosine
ME156633
92919
-
2157
312.13025
procyanidin B1
Procyanidin B1
ME156665
146798
C10238
2163
579.14971
asparagylleucine
Asn-Leu
ME156534
-
-
2170
246.14484
glutamine-leucine
Gln-Leu
ME156559
-
-
2180
260.16049
N-acetylproline
N-Acetyl-proline
ME156622
322640
-
2184
158.08117
isoleucylvaline
Ile-Val
ME156589
5246011
-
2202
231.17032
threonylleucine
Thr-Leu
ME156688
4420322
-
2204
233.14959
pantothenate
Pantothenic acid
ME156648
6613
C00864
2218
220.11795
glycylleucine
Gly-Leu
ME156563
92843
C02155
2236
189.12337
isoleucyltyrosine
Ile-Tyr
ME156588
342468
-
2300
295.16524
tryptamine
Tryptamine
ME156693
1150
C00398
2323
161.10733
serylphenyalanine
Ser-Phe
ME156678
-
-
2348
253.11829
valylisoleucine
Val-Ile
ME156711
5246012
-
2365
231.17032
glycylphenylalanine
Gly-Phe
ME156564
92953
-
2377
223.10772
leucylproline
Leu-Pro
ME156603
80817
-
2395
229.15467
leucyltyrosine
Leu-Tyr
ME156607
273262
-
2413
295.16524
alanylphenylalanine
Ala-Phe
ME156529
2080
-
2422
237.12337
5-methylthioadenosine (MTA)
5'-Methylthioadenosine
ME156518
439176
C00170
2427
298.09684
tryptophan
Tryptophan
ME156694
6305
C00078
2445
205.09716
threonylphenylalanine
Thr-Phe
ME156689
4099799
-
2500
267.13394
valylleucine
Val-Leu
ME156712
352039
-
2503.3
231.17032
leucylmethionine
Leu-Met
ME156601
118276
-
2504
263.14239
tyrosylisoleucine
Tyr-Ile
ME156698
-
-
2518
295.16524
tigloylglycine
Tiglylglycine
ME156691
6441567
-
2523
158.08117
N6,N6-dimethyladenosine
N(6),N(6)-Dimethyladenosine
ME156637
348206
-
2525
296.13533
procyanidin B2
Procyanidin B2
ME156666
122738
C17639
2525
579.14971
phenylalanylvaline
Phe-Val
ME156661
4096934
-
2570
265.15467
N-acetylserotonin
N-Acetylserotonin
ME156625
903
C00978
2619
219.11281
alanyltryptophan
Ala-Trp
ME156530
1550278
-
2630
276.13427
loganate
Loganic acid
ME156608
89640
C01512
2641.7
394.17078
gamma-glutamylisoleucine*
gamma-Glutamylisoleucine
ME156550
14253342
-
2644
261.1445
N-acetylvaline
N-Acetylvaline
ME156627
66789
-
2654
160.09682
N6-carbamoylthreonyladenosine
N6-Carbamoyl-L-threonyladenosine
ME156635
-
-
2656
413.14154
tyrosylleucine
Tyr-Leu
ME156699
87071
-
2656
295.16524
isoleucylisoleucine
Ile-Ile
ME156583
-
-
2678
245.18597
xanthurenate
Xanthurenic acid
ME156721
5699
C02470
2690
206.04479
gamma-glutamylleucine
gamma-Glutamylleucine
ME156551
151023
-
2744
261.1445
valylphenylalanine
Val-Phe
ME156714
6993119
-
2790
265.15467
kynurenate
Kynurenic acid
ME156592
3845
C01717
2825
190.04987
gamma-glutamylphenylalanine
gamma-Glutamylphenylalanine
ME156552
111299
-
2846
295.12885
isoleucylleucine
Ile-Leu
ME156584
11644431
-
2856
245.18597
epicatechin
Epicatechin
ME156545
72276
C09727
2860
291.08632
tyrosylphenylalanine
Tyr-Phe
ME156700
3421919
-
2890
329.14959
leucylleucine
Leu-Leu
ME156600
76807
C11332
3012
245.18597
gamma-glutamyltryptophan
gamma-Glutamyltryptophan
ME156553
3989307
-
3033
334.13975
phenylalanylisoleucine
Phe-Ile
ME156657
-
-
3050
279.17032
riboflavin (Vitamin B2)
Riboflavin
ME156672
493570
C00255
3111
377.14557
isoleucylphenylalanine
Ile-Phe
ME156585
435728
-
3155
279.17032
leucyltryptophan
Leu-Trp
ME156606
329275
-
3216
318.18122
syringaldehyde
SYRINGALDEHYDE
ME156685
8655
-
3246
183.06519
phenylalanylleucine
Phe-Leu
ME156658
4078229
-
3252
279.17032
leucylphenylalanine
Leu-Phe
ME156602
259325
-
3308
279.17032
phenylalanylphenylalanine
Phe-Phe
ME156659
6993090
-
3317
313.15467
tryptophylleucine
Trp-Leu
ME156695
323786
-
3369
318.18122
N-acetylisoleucine
N-Acetylisoleucine
ME156620
2802421
-
3370
174.11247
N-acetylleucine
N-Acetylleucine
ME156621
70912
C02710
3444
174.11247
isovitexin
Isovitexin
ME156591
162350
C01714
3551
433.11293
N-acetyltryptophan
N-Acetyl-tryptophan
ME156626
700653
C03137
3553
247.10772
sinapoyl aldehyde
Sinapoyl aldehyde
ME156681
5280802
C05610
3564
209.08084
isoferulate
Isoferulic acid
ME156575
736186
C10470
3576
195.06519
coniferyl aldehyde
Coniferyl aldehyde
ME156542
5280536
C02666
3587
179.07027
luteolin-7-O-glucoside
Luteolin-7-O-glucoside
ME156609
5280637
C03951
3590
449.10784
rutin
Rutin
ME156673
5280805
C05625
3630
611.16067
quercetin-3-o-glucoside
Quercetin 3-glucoside
ME156671
5280804
C05623
3649
465.10276
naringenin-7-O-glucoside
Naringenin-7-O-glucoside
ME156639
92794
C09099
3665
435.12858
leu-leu-leu
Leu-Leu-Leu
ME156594
259327
-
3795
358.27004
apigenin-7-o-glucoside
Apigenin-7-O-glucoside
ME156531
5280704
C04608
3841
433.11293
3,4-dimethoxycinnamic acid
3-(3,4-Dimethoxyphenyl)-2-propenoic acid
ME156512
717531
-
3981
209.08084
isopentenyl adenosine
N6-Isopentenyladenosine
ME156590
266767
C16427
3985
336.16663
3,4,5-trimethoxycinnamate
3,4,5-Trimethoxycinnamic acid
ME156513
735755
-
4116
239.0914
naringenin
Naringenin
ME156638
932
C00509
4373
273.07575
sphinganine
Sphinganine
ME156682
3126
C00836
5175
302.30536
phytosphingosine
Phytosphingosine
ME156663
122121
C12144
5189
318.30027
sphingosine
Sphingosine
ME156683
5353955
C00319
5197
300.28971
1-myristoylglycerophosphocholine (14:0)
LPC 14:0
ME156494
460604
C04230
5481
468.30847
1-linolenoylglycerophosphocholine (18:3n3)*
LPC 18:3
ME156490
-
-
5527.9
518.32412
2-linoleoylglycerophosphoethanolamine*
LPE 18:2
ME156502
-
-
5541
478.29282
2-linoleoylglycerophosphocholine*
LPC 18:2
ME156501
-
-
5544
520.33977
1-pentadecanoylglycerophosphocholine (15:0)*
LPC 15:0
ME156498
-
-
5563
482.32412
1-linoleoylglycerophosphocholine (18:2n6)
LPC 18:2
ME156491
11988421
C04100
5574
520.33977
2-palmitoylglycerophosphocholine*
LPC 0:0/16:0
ME156505
15061532
-
5604
496.33977
2-oleoylglycerophosphoethanolamine*
LPE 18:1
ME156504
-
-
5625
480.30847
2-oleoylglycerophosphocholine*
LPC 18:1
ME156503
-
-
5640
522.35542
1-palmitoylglycerophosphocholine (16:0)
LPC 16:0
ME156497
86554
-
5671
496.33977
1-oleoylglycerophosphocholine (18:1)
LPC 18:1
ME156496
16081932
-
5700
522.35542
1-margaroylglycerophosphocholine (17:0)
LPC 17:0
ME156492
24779463
C04230
5750
510.35542
2-stearoylglycerophosphocholine*
LPC 18:0
ME156507
10208382
-
5780
524.37107
1-stearoylglycerophosphocholine (18:0)
LPC 18:0
ME156499
497299
-
5844
524.37107
1-nonadecanoylglycerophosphocholine(19:0)*
LPC 19:0
ME156495
-
-
5917.4
538.38672
stearoyl ethanolamide
Stearoyl-EA
ME156684
27902
-
5968.9
328.32101
lysine
Lysine
ME156610
5962
C00047
603
147.11281
pheophorbide A
Pheophorbide a
ME156662
5323510
C18021
6053
593.27585
arginine
Arginine
ME156532
232
C00062
650
175.11896
choline
Choline
ME156539
305
C00114
674
104.10699
aspartate
Aspartic acid
ME156536
5960
C00049
675
134.04479
gamma-aminobutyrate (GABA)
gamma-Aminobutyric acid
ME156546
119
C00334
682
104.07061
glutamine
Glutamine
ME156557
5961
C00064
684
147.07642
glycerophosphorylcholine (GPC)
sn-Glycero-3-phosphocholine
ME156562
71920
C00670
694
258.1101
choline phosphate
Choline phosphate
ME156540
1014
C00588
695
184.07332
glutamate
Glutamic acid
ME156556
611
C00025
700
148.06044
trans-4-hydroxyproline
trans-4-Hydroxyproline
ME156692
5810
C01157
705
132.06552
Isobar: sorbitol, mannitol
Sorbitol
ME156574
5780
C01507
709
183.08632
threonine
Threonine
ME156686
6288
C00188
713
120.06552
citrulline
Citrulline
ME156541
9750
C00327
715
176.10297
betaine
Betaine
ME156538
247
C00719
721
118.08626
pyroglutamine*
Pyroglutamine
ME156670
134508
-
764
129.06586
2-aminoadipate
alpha-Aminoadipic acid
ME156500
469
C00956
794
162.07609
valylarginine
Val-Arg
ME156705
4266827
-
794.2
274.18737
proline
Proline
ME156667
145742
C00148
796
116.07061
gamma-glutamylglutamine
gamma-Glutamylglutamine
ME156549
150914
C05283
806
276.11902
dimethylarginine (SDMA + ADMA)
Dimethylarginine
ME156544
123831
C03626
812
203.15026
N-methyl proline
N-Methyl-proline
ME156629
557
-
833
130.08626
N-acetylhistidine
N-Acetylhistidine
ME156619
75619
C02997
843
198.08732
histidylvaline
His-Val
ME156573
-
-
849
255.14517
5-aminovalerate
5-Aminopentanoic acid
ME156516
138
C00431
860
118.08626
acetylcholine
Acetylcholine
ME156521
-
-
866
146.11756
nicotinamide ribonucleotide (NMN)
Nicotinamide ribotide
ME156642
14180
C00455
886
335.06388
N-acetylputrescine
N-Acetylputrescine
ME156623
122356
C02714
895
131.11789
valylasparagine
Val-Asn
ME156706
7020200
-
912
232.12919
N-acetyl-3-methylhistidine*
N-Acetyl-3-methylhistidine
ME156613
-
-
935
212.10297
N-carbamoylaspartate
N-Carbamoylaspartic acid
ME156628
93072
C00438
951
177.0506
1-methyladenine
1-Methyladenine
ME156493
78821
C02216
953
150.07743
nicotinamide riboside*
Nicotinamide riboside
ME156643
439924
C03150
955
255.09755
N-acetylasparagine
N-Acetylasparagine
ME156616
99715
-
974
175.07134
valylserine
Val-Ser
ME156715
139506
-
974
205.11829
norophthalmate*
Norophthalmic acid
ME156646
5489007
-
989
276.11902
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
beta-hydroxyisovalerate
3-Hydroxyisovaleric acid
ME156768
69362
-
1043
117.05572
uridine-2',3'-cyclic monophosphate
2',3' cyclic UMP
ME156820
4634036
C02355
1082
305.01803
methyl-beta-glucopyranoside
-
ME156794
2108
-
1083
193.07176
pseudouridine
Pseudouridine
ME156810
-
C02067
1104
243.06226
alpha-hydroxyisovalerate
2-Hydroxy-3-methylbutyric acid
ME156766
99823
-
1142
117.05571
vanillate
Vanillic acid
ME156821
8468
C06672
1159
167.03498
hypoxanthine
Hypoxanthine
ME156785
790
C00262
1313
135.03123
3-(4-hydroxyphenyl)lactate
Hydroxyphenyllactic acid
ME156753
9378
C03672
1395
181.05063
syringic acid
Syringic acid
ME156817
10742
C10833
1416
197.04554
uridine
Uridine
ME156819
6029
C00299
1430
243.06226
4-hydroxycinnamate
cis-p-Coumaric acid
ME156758
637542
C00811
1474
163.04006
3-methyl-2-oxobutyrate
Ketoisovaleric acid
ME156756
49
C00141
1489
115.04006
inosine
Inosine
ME156786
6021
C00294
1600
267.07349
isovalerate
Isovaleric acid
ME156788
10430
C08262
1623
101.0608
N-acetyltyrosine
N-Acetyltyrosine
ME156800
68310
-
1677
222.07718
pyroglutamylvaline
PyroGlu-Val
ME156812
152416
-
1755
227.10373
5-methyluridine (ribothymidine)
Ribothymidine
ME156760
445408
-
1774
257.07791
2-hydroxy-3-methylvalerate
2-Hydroxy-3-methyl-pentanoic acid
ME156743
164623
-
1787
131.07136
N-acetylmethionine
N-Acetylmethionine
ME156795
448580
C02712
1805
190.05434
ferulate
trans-Ferulic acid
ME156781
445858
C01494
1810
193.05063
alpha-hydroxyisocaproate
2-Hydroxyisocaproic acid
ME156765
83697
C03264
1854
131.07136
dihydroferulic acid
Dihydroferulic acid
ME156777
14340
-
1929
195.06628
sinapate
Sinapic acid
ME156815
637775
C00482
1986
223.06119
3-methyl-2-oxovalerate
3-Methyl-2-oxovaleric acid
ME156757
47
C00671
2106
129.05571
hippurate
Hippuric acid
ME156783
464
C01586
2136
178.05096
4-methyl-2-oxopentanoate
Ketoleucine
ME156759
70
C00233
2200
129.05571
dihydroquercetin
Taxifolin
ME156778
471
C12316
2210
303.05102
pyridoxate
4-Pyridoxic acid
ME156811
6723
C00847
2210
182.04588
phenyllactate (PLA)
Phenyllactic acid
ME156807
3848
C05607
2237
165.05571
vanillin
Vanillin
ME156822
1183
C00755
2320
151.04006
8-hydroxyoctanoate
8-Hydroxyoctanoic acid
ME156762
69820
-
2323
159.10266
N-acetylphenylalanine
N-Acetylphenylalanine
ME156797
74839
C03519
2590
206.08226
caproate (6:0)
Caproic acid
ME156769
8892
C01585
2766
115.07645
cinnamate
trans-Cinnamic acid
ME156772
444539
C00423
2888
147.04515
kaempferol 3-O-beta-glucoside
-
ME156789
-
-
3085
447.09328
abscisate
Abscisic acid
ME156764
5280896
C06082
3195
263.12888
3-hydroxyoctanoate
3-Hydroxyoctanoic acid
ME156755
26613
-
3463
159.10266
luteolin
Luteolin
ME156792
5280445
C01514
3545
285.04046
heptanoate (7:0)
Heptylic acid
ME156782
8094
C17714
3695
129.0921
resveratrol
Resveratrol
ME156813
445154
C03582
3818
227.07136
apigenin
Apigenin
ME156767
5280443
C01477
3880
269.04554
chrysoeriol
Chrysoeriol
ME156771
5280666
C04293
3935.2
299.05611
secoisolariciresinol
Secoisolariciresinol
ME156814
65373
C18167
3987
361.16566
pinoresinol
Pinoresinol
ME156809
73399
-
4167
357.13436
caprylate (8:0)
Caprylic acid
ME156770
379
C06423
4367
143.10775
3-hydroxydecanoate
3-Hydroxydecanoic acid
ME156754
26612
-
4681
187.13396
12,13-DiHOME
12,13-DiHOME
ME156741
10236635
C14829
5137
313.23843
9,10-DiHOME
9,10-DiHOME
ME156763
9966640
C14828
5177
313.23843
13-HODE + 9-HODE
HODE
ME156742
-
-
5270
295.22786
linolenate [alpha or gamma; (18:3n3 or 6)]
Octadecatrienoic acid
ME156791
5280934
C06427
5450
277.2173
palmitoleate (16:1n7)
Palmitoleic acid
ME156805
445638
C08362
5477
253.2173
1-linoleoylglycerophosphoinositol*
LPI 18:2
ME156725
-
-
5487
595.28888
2-palmitoylglycerophosphoglycerol*
LPG 16:0
ME156752
-
-
5497
483.2728
1-linoleoylglycerophosphoserine*
LPS 18:2
ME156726
-
-
5497.4
520.26809
2-hydroxypalmitate
2-Hydroxypalmitic acid
ME156744
92836
-
5508
271.22786
linoleate (18:2n6)
Linoleic acid
ME156790
5280450
C01595
5533
279.23295
1-palmitoylglycerophosphoglycerol*
LPG 16:0
ME156734
3300276
-
5549.7
483.2728
10-heptadecenoate (17:1n7)
10Z-Heptadecenoic acid
ME156739
5312435
-
5558
267.23295
1-palmitoylglycerophosphoinositol*
LPI 16:0
ME156735
-
-
5573
571.28888
1-oleoylglycerophosphoinositol*
LPI 18:1
ME156731
-
-
5577
597.30453
1-oleoylglycerophosphoglycerol*
LPG 18:1
ME156730
-
-
5586.8
509.2885
dihomo-linolenate (20:3n3 or n6)
Dihomo-gamma-linolenic acid
ME156776
5280581
C03242
5600
305.2486
palmitate (16:0)
Palmitic acid
ME156804
985
C00249
5619
255.23295
oleate (18:1n9)
Oleic acid
ME156801
445639
C00712
5660
281.2486
2-hydroxystearate
2-Hydroxystearic acid
ME156745
69417
C03045
5705
299.25917
Isobar: fructose 1,6-diphosphate, glucose 1,6-diph...
-
ME156787
-
-
572
338.9888
dihomo-linoleate (20:2n6)
11Z,14Z-Eicosadienoic acid
ME156775
6439848
C16525
5722
307.26425
1-linoleoylglycerophosphoethanolamine*
LPE 18:2
ME156724
52925130
-
5725
476.27826
margarate (17:0)
Margaric acid
ME156793
10465
-
5733
269.2486
1-palmitoylglycerophosphate
LPA 16:0
ME156732
6419701
C04036
5752
409.23606
10-nonadecenoate (19:1n9)
Nonadeca-10Z-enoic acid
ME156740
5312513
-
5775
295.26425
2-palmitoylglycerophosphoethanolamine*
LPE 16:0
ME156751
-
-
5790
452.27826
1-linolenoylglycerol
MG 18:3
ME156722
53480978
-
5795
277.2173
1-stearoylglycerophosphoinositol
LPI 18:0/0:0
ME156738
-
-
5800
599.32018
1-stearoylglycerophosphoglycerol
LPG 18:0
ME156737
-
-
5826
511.30414
stearate (18:0)
Stearic acid
ME156816
5281
C01530
5886
283.26425
citrate
Citric acid
ME156773
311
C00158
591
191.01972
1-oleoylglycerophosphoethanolamine
LPE 18:1
ME156729
9547071
-
5928
478.29391
1-palmitoylglycerophosphoethanolamine
LPE 16:0
ME156733
9547069
-
5940
452.27826
eicosenoate (20:1n9 or 11)
cis-Gondoic acid
ME156780
5282768
-
5955
309.27982
2-methylcitrate
2-Methylcitric acid
ME156748
439681
C02225
596
205.03537
2-linoleoylglycerol (2-monolinolein)
MG 18:2
ME156747
5365676
-
5988
279.23295
docosadienoate (22:2n6)
13Z,16Z-Docosadienoic acid
ME156779
5282807
C16533
6017
335.29555
1-margaroylglycerophosphoethanolamine*
LPE 17:0
ME156727
-
-
6029
466.29391
2-palmitoylglycerol (2-monopalmitin)
MG 0:0/16:0/0:0
ME156750
123409
-
6112.6
255.23295
1-stearoylglycerophosphoethanolamine
LPE 18:0/0:0
ME156736
9547068
-
6200
480.30956
1-linoleoylglycerol (1-monolinolein)
MG 18:2
ME156723
5283469
-
6226
279.23295
2-oleoylglycerol (2-monoolein)
MG 0:0/18:1(9Z)/0:0
ME156749
5319879
-
6364.3
281.2486
palmitoyl ethanolamide
Palmitoyl-EA
ME156806
4671
C16512
6416
298.27515
phosphoethanolamine
Phosphoethanolamine
ME156808
1015
C00346
644
140.01182
1-oleoylglycerol (1-monoolein)
MG 18:1
ME156728
5283468
-
6457
281.2486
oleic ethanolamide
Oleoyl-EA
ME156802
5283454
-
6553
324.2908
2-isopropylmalate
2-Isopropylmalic acid
ME156746
77
C02504
732
175.06119
5-oxoproline
Pyroglutamic acid
ME156761
7405
C01879
744
128.03531
histidine
Histidine
ME156784
6274
C00135
757
154.0622
orotate
Orotic acid
ME156803
967
C00295
768
155.00983
urate
Uric acid
ME156818
1175
C00366
769
167.02106
N-acetyltaurine
N-Acetyltaurine
ME156798
159864
-
794.2
166.01795
N-acetylthreonine
N-Acetylthreonine
ME156799
152204
C01118
846
160.06153
N-acetylmethionine sulfoxide
N-Acetylmethionine sulfoxide
ME156796
193368
-
926
206.0492
cytosine-2',3'-cyclic monophosphate
2',3' cyclic CMP
ME156774
417654
C02354
957
304.03401
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