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Return to study ST000899 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
N1-methyladenosine
1-Methyladenosine
ME229458
27476
C02494
2120
282.1197
N1-methylinosine
1-Methylinosine
ME229459
65095
-
1430
283.1037
1-methylnicotinamide
1-Methyl nicotinamide
ME229348
10129985
C02918
1940
137.0709
S-1-pyrroline-5-carboxylate
1-Pyrroline-5-carboxylic acid
ME229481
1196
C04322
1528
114.055
2-aminoheptanoate
2-Aminoheptanoic acid
ME229349
227939
-
3160
146.1176
2-oxindole-3-acetate
2-Oxindole-3-acetate
ME229352
3080590
-
2378
192.0655
2-piperidinone
2-Piperidinone
ME229353
12665
-
1675
100.0757
3-aminoisobutyrate
3-Aminoisobutanoic acid
ME229355
64956
C05145
2215
104.0706
3-(cystein-S-yl)acetaminophen
3-(Cystein-S-yl)acetaminophen
ME229354
5233914
-
2420
271.0747
deoxycarnitine
3-Dehydroxycarnitine
ME229396
134
C01181
2052
146.1176
indolepropionate
3-Indolepropionic acid
ME229427
3744
-
3205
190.0863
3-methoxytyrosine
3-Methoxytyrosine
ME229358
1670
-
2555
212.0917
cysteine sulfinic acid
3-Sulfino-alanine
ME229392
109
C00606
597
154.0169
4-aminohippurate
4-Aminohippuric acid
ME229361
2148
D01421
2015
195.0764
4-guanidinobutanoate
4-Guanidinobutanoic acid
ME229362
500
C01035
2320
146.0924
5-hydroxyindoleacetate
5-Hydroxyindoleacetic acid
ME229364
1826
C05635
1893
192.0655
5-hydroxylysine
5-Hydroxylysine
ME229365
1029
C16741
2790
163.1077
5-methylthioadenosine (MTA)
5'-Methylthioadenosine
ME229366
439176
C00170
2752
298.0968
7-methylguanine
7-Methylguanine
ME229367
11361
C02242
2175
166.0723
7-methylxanthine
7-Methylxanthine
ME229368
68374
C16353
1350
167.0564
adenine
Adenine
ME229370
190
C00147
2221
136.0618
adenosine
Adenosine
ME229371
60961
C00212
2169
268.104
adipate
Adipic acid
ME229372
196
C06104
1846
147.0652
phenylacetylglutamine
alpha-N-Phenylacetylglutamine
ME229470
92258
C04148
2145
265.1183
arginine
Arginine
ME229375
232
C00062
2825
175.119
benzoylcarnitine
Benzoylcarnitine
ME229376
-
-
3041
266.1387
beta-alanine
beta-Alanine
ME229377
239
C00099
1939
90.055
betaine
Betaine
ME229379
247
C00719
1064
118.0863
betonicine
Betonicine
ME229380
164642
C08269
1012
160.0968
caffeine
Caffeine
ME229382
2519
C07481
2106
195.0877
acetylcarnitine
CAR 2:0
ME229369
1
C02571
2282
204.123
propionylcarnitine
CAR 3:0
ME229476
107738
C03017
2590
218.1387
isobutyrylcarnitine
CAR 3:0;2Me
ME229428
168379
-
2810
232.1543
pivaloylcarnitine
CAR 3:0;Me2
ME229473
126894
-
3005
246.17
butyrylcarnitine
CAR 4:0
ME229381
439829
C02862
2860
232.1543
2-methylbutyrylcarnitine (C5)
CAR 4:0;2Me
ME229350
6426901
-
3035
246.17
isovalerylcarnitine
CAR 4:0;3Me
ME229430
6426851
-
3085
246.17
3-hydroxybutyrylcarnitine (1)
CAR 4:0;3OH
ME229356
53481617
-
2400
248.1493
3-hydroxybutyrylcarnitine (2)
CAR 4:0;3OH
ME229357
-
-
2340
248.1493
beta-hydroxyisovaleroylcarnitine
CAR 4:0;OH,Me
ME229378
-
-
2584
262.1649
tiglylcarnitine
CAR 4:1;2Me
ME229494
22833596
-
2962
244.1543
glutarylcarnitine (C5)
CAR 5:0
ME229414
71464488
-
2393
276.1442
2-methylmalonyl carnitine
CAR DC3:0;2Me
ME229351
53481628
-
2440
262.1285
succinylcarnitine
CAR DC4:0
ME229487
-
-
2291
262.1285
3-methylglutarylcarnitine (2)
CAR DC5:0;3Me
ME229359
128145
-
2675
290.1598
adipoylcarnitine
CAR DC6:0
ME229373
-
-
2558
290.1598
pimeloylcarnitine/3-methyladipoylcarnitine
CAR DC7:0
ME229472
-
-
2773
304.1755
suberoylcarnitine
CAR DC8:0
ME229486
-
-
2964
318.1911
carnitine
Carnitine
ME229383
10917
C00318
1978
162.1125
choline
Choline
ME229384
305
C00114
1961
104.107
choline phosphate
Choline phosphate
ME229385
1014
C00588
700
184.0733
cotinine
Cotinine
ME229386
854019
-
2213
177.1022
cotinine N-oxide
Cotinine N-oxide
ME229387
9815514
-
1377
193.0972
creatinine
Creatinine
ME229388
588
C00791
2055
114.0662
cysteinylglycine
Cys-Gly
ME229394
439498
C01419
2132
179.0485
cys-gly, oxidized
CYS-GLY, oxidized
ME229389
333293
-
2947
355.0741
cystathionine
Cystathionine
ME229390
439258
C02291
2270
223.0747
cysteine
Cysteine
ME229391
5862
C00097
1488
122.027
cystine
Cystine
ME229395
67678
C00491
2000
241.0311
dimethylarginine (SDMA + ADMA)
Dimethylarginine
ME229397
123831
C03626
2850
203.1503
dimethylglycine
Dimethylglycine
ME229398
673
C01026
1104
104.0706
ectoine
Ectoine
ME229399
126041
C06231
1980
143.0815
gamma-glutamyl-epsilon-lysine
Epsilon-(gamma-Glutamyl)-lysine
ME229402
65254
-
2717
276.1554
ergothioneine
Ergothioneine
ME229400
3032311
C05570
850
230.0958
gamma-glutamyl-2-aminobutyrate
gamma-Glutamyl-2-aminobutanoate
ME229401
-
-
2380
233.1132
gamma-glutamylalanine
gamma-Glutamylalanine
ME229403
440103
-
1986
219.0976
gamma-glutamylglutamate
gamma-Glutamylglutamic acid
ME229404
92865
C05282
1775
277.103
gamma-glutamylglutamine
gamma-Glutamylglutamine
ME229405
150914
C05283
1430
276.119
gamma-glutamylglycine
gamma-Glutamylglycine
ME229406
165527
-
1535
205.0819
gamma-glutamylhistidine
gamma-Glutamylhistidine
ME229407
7017195
-
2740
285.1194
gamma-glutamylleucine
gamma-Glutamylleucine
ME229408
151023
-
2991
261.1445
gamma-glutamylphenylalanine
gamma-Glutamylphenylalanine
ME229409
111299
-
2992
295.1289
gamma-glutamylthreonine
gamma-Glutamylthreonine
ME229410
-
-
1750
249.1081
gamma-glutamylvaline
gamma-Glutamylvaline
ME229411
7015683
-
2700
247.1289
glutamate
Glutamic acid
ME229412
611
C00025
1500
148.0604
glutamine
Glutamine
ME229413
5961
C00064
1291
147.0764
glycine
Glycine
ME229416
750
C00037
1375
76.0393
glycylvaline
Gly-Val
ME229417
97417
-
2734
175.1077
guanidinosuccinate
Guanidinosuccinic acid
ME229418
97856
C03139
1892
176.0666
histidine
Histidine
ME229419
6274
C00135
2707
156.0768
homoarginine
Homoarginine
ME229420
9085
C01924
2882
189.1346
hypotaurine
Hypotaurine
ME229424
107812
C00519
724
110.027
4-imidazoleacetate
Imidazoleacetic acid
ME229363
96215
C02835
2055
127.0502
imidazole propionate
Imidazole propanoate
ME229425
70630
-
2263
141.0659
methyl indole-3-acetate
Indole-3-methyl acetate
ME229441
74706
-
3339
190.0863
indoleacetylglutamine
Indoleacetyl glutamine
ME229426
25200879
-
2185
304.1292
isoleucine
Isoleucine
ME229429
6306
C00407
2800
132.1019
kynurenate
Kynurenic acid
ME229431
3845
C01717
2385
190.0499
kynurenine
Kynurenine
ME229432
161166
C00328
2739
209.0921
tryptophan betaine
Lenticin
ME229501
442106
C09213
2673
247.1441
leucylalanine
Leu-Ala
ME229434
259321
-
2801
203.139
leucine
Leucine
ME229433
6106
C00123
2864
132.1019
lidocaine
Lidocaine
ME229435
3676
D00358
3250
235.1805
lysine
Lysine
ME229436
5962
C00047
2850
147.1128
metformin
Metformin
ME229437
4091
C07151
2817
130.1087
methionine
Methionine
ME229438
6137
C00073
2526
150.0583
methionine sulfone
Methionine sulfone
ME229439
69961
-
1250
182.0482
methionine sulfoxide
Methionine sulfoxide
ME229440
158980
C02989
1272
166.0533
1-methylguanidine
Methylguanidine
ME229346
10111
C02294
2149
74.0713
1-methylimidazoleacetate
Methylimidazoleacetic acid
ME229347
75810
C05828
2064
141.0659
N-ethylglycinexylidide
Monoethylglycinexylidide
ME229453
24415
C16561
3209
207.1492
N1-Methyl-2-pyridone-5-carboxamide
N1-Methyl-2-pyridone-5-carboxamide
ME229457
69698
C05842
1250
153.0659
N1,N12-diacetylspermine
N1,N12-Diacetylspermine
ME229456
132680
C03413
3105
287.2442
N2,N2-dimethylguanosine
N2,N2-Dimethylguanosine
ME229460
92919
-
2210
312.1303
N4-acetylcytidine
N4-Acetylcytidine
ME229461
107461
-
1580
286.1034
theanine
N(5)-Ethyl-glutamine
ME229489
439378
C01047
2180
175.1077
N6-carboxymethyllysine
N(6)-Carboxymethyl-lysine
ME229463
-
-
2500
205.1183
N6-methyladenosine
N6-Methyladenosine
ME229464
102175
-
2264
282.1197
N6,N6,N6-trimethyllysine
N-6-Trimethyllysine
ME229462
440120
C03793
2825
189.1598
N-acetyl-1-methylhistidine
N-Acetyl-3-methylhistidine
ME229442
-
-
2100
212.1028
N-acetylarginine
N-Acetylarginine
ME229445
67427
C02562
2245
217.1295
N-acetylasparagine
N-Acetylasparagine
ME229446
99715
-
785
175.0713
N-acetyl-aspartyl-glutamate (NAAG)
N-Acetyl-Asp-Glu
ME229443
5255
C12270
1035
305.098
N-acetyl-cadaverine
N-Acetylcadaverine
ME229444
-
-
2385
145.1335
N-acetylcarnosine
N-Acetylcarnosine
ME229447
9903482
-
2141
269.1244
N-acetylkynurenine (2)
N-Acetylkynurenine
ME229448
-
-
2364
251.1026
N-acetylneuraminate
N-Acetylneuraminic acid
ME229449
439197
C00270
660
310.1133
N-acetylproline
N-Acetyl-proline
ME229450
322640
-
1695
158.0812
N-acetylputrescine
N-Acetylputrescine
ME229451
122356
C02714
2230
131.1179
N-carbamoylaspartate
N-Carbamoylaspartic acid
ME229452
93072
C00438
795
177.0506
nicotinamide
Niacinamide
ME229465
936
C00153
1942
123.0553
N-methylpipecolate
N-methyl pipecolic acid
ME229454
11862129
-
1932
144.1019
N-methylproline
N-Methyl-proline
ME229455
557
-
1335
130.0863
O-desmethyltramadol
O-Desmethyltramadol
ME229466
-
-
3045
250.1802
O-desmethyltramadol glucuronide
O-Desmethyltramadol glucuronide
ME229467
-
-
2741
426.2123
ornithine
Ornithine
ME229468
6262
C00077
2800
133.0972
phenylalanine
Phenylalanine
ME229471
6140
C00079
2878
166.0863
prolylglycine
Pro-Gly
ME229475
7408076
-
2136
173.0921
pro-hydroxy-pro
Pro-hydroxyPro
ME229474
11673055
-
2128
229.1183
pseudoephedrine
Pseudoephedrine
ME229477
7028
C02765
3041
166.1226
pyroglutamine*
Pyroglutamine
ME229478
134508
-
1900
129.0659
pyrraline
Pyrraline
ME229479
-
-
2750
255.1339
quinolinate
Quinolinic acid
ME229480
1066
C03722
845
168.0291
S-allylcysteine
S-Allylcysteine
ME229482
98280
-
2690
162.0583
sarcosine (N-Methylglycine)
Sarcosine
ME229483
1088
C00213
1280
90.055
serotonin
Serotonin
ME229484
5202
C00780
2550
177.1022
cysteine-glutathione disulfide
S-Glutathionyl-cysteine
ME229393
4247235
-
2465
427.0952
homostachydrine
(S)-Homostachydrine
ME229421
441447
C08283
1750
158.1176
glycerol 3-phosphate
sn-Glycero-3-phosphate
ME229415
754
C00093
580
173.021
stachydrine
Stachydrine
ME229485
115244
C10172
1440
144.1019
taurine
Taurine
ME229488
1123
C00245
660
126.022
theobromine
Theobromine
ME229490
5429
C07480
1600
181.072
thioproline
Thioproline
ME229491
93176
-
1250
134.027
threonine
Threonine
ME229492
6288
C00188
1514
120.0655
threonylphenylalanine
Thr-Phe
ME229493
4099799
-
3077
267.1339
topiramate
Topiramate
ME229495
5284627
C07502
3004
357.1326
Tramadol
Tramadol
ME229496
33741
D08623,C07153
3288
264.1958
hydroxycotinine
trans-3-Hydroxycotinine
ME229422
10219774
-
2030
193.0972
trigonelline (N'-methylnicotinate)
Trigonelline
ME229498
5570
C01004
1388
138.055
trimethylamine N-oxide
Trimethylamine N-oxide
ME229499
1145
C01104
2100
76.0757
tryptophan
Tryptophan
ME229500
6305
C00078
2986
205.0972
tyrosine
Tyrosine
ME229502
6057
C00082
2430
182.0812
urea
Urea
ME229503
1176
C00086
700
121.072
3-ureidopropionate
Ureidopropionic acid
ME229360
111
C02642
875
133.0608
trans-urocanate
Urocanic acid
ME229497
736715
C00785
2285
139.0502
valine
Valine
ME229504
6287
C00183
2479
118.0863
xanthurenate
Xanthurenic acid
ME229505
5699
C02470
2236
206.0448
ADSGEGDFXAEGGGVR
-
ME229374
16133137
-
3350
768.8499
hydroxypioglitazone (M-IV)
-
ME229423
-
-
3080
373.1217
phenylacetylcarnitine
-
ME229469
-
-
3092
280.1543
Analysis: HILIC POSITIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
13-HOTrE
13S-HOTrE
ME229563
-
-
1313
277.2162
2-aminooctanoate
2-Aminocaprylic acid
ME229564
69522
-
750
160.1332
alpha-tocopherol
alpha-Tocopherol
ME229567
14985
C02477
2522
430.3782
arachidonoylcholine
Arachidonoylcholine
ME229569
-
-
1390
390.3367
arachidonoyl ethanolamide
Arachidonoyl-EA
ME229568
5281969
C11695
1535
348.2897
gamma-tocopherol/beta-tocopherol
beta-tocopherol
ME229582
-
-
2384
416.3643
bilirubin (E,Z or Z,E)
Bilirubin
ME229571
5799469
-
1270
585.2708
campesterol
Campesterol
ME229572
173183
C01789
2873
383.3672
decanoylcarnitine
CAR 10:0
ME229576
10245190
-
1130
316.2482
cis-4-decenoyl carnitine
CAR 10:1
ME229575
-
-
1057
314.2326
laurylcarnitine
CAR 12:0
ME229588
10427569
-
1235
344.2795
myristoylcarnitine
CAR 14:0
ME229592
53477791
-
1350
372.3108
myristoleoylcarnitine
CAR 14:1
ME229591
-
-
1316
370.2947
palmitoylcarnitine
CAR 16:0
ME229605
461
C02990
1425
400.3421
palmitoleoylcarnitine
CAR 16:1
ME229601
-
-
1357
398.3265
stearoylcarnitine
CAR 18:0
ME229634
6426855
-
1485
428.3734
oleoylcarnitine
CAR 18:1
ME229599
6441392
-
1423
426.3578
linoleoylcarnitine
CAR 18:2
ME229590
6450015
-
1430
424.3421
hexanoylcarnitine
CAR 6:0
ME229586
6426853
-
850
260.1856
octanoylcarnitine
CAR 8:0
ME229596
123701
C02838
950
288.2169
N-palmitoyl-sphinganine (d18:0/16:0)
Cer 18:0;O2/16:0
ME229593
5283572
-
3090
540.535
N-palmitoyl-sphingosine (d18:1/16:0)
Cer 18:1;O2/16:0
ME229594
5283564
-
2893
538.5194
4-cholesten-3-one
Cholestenone
ME229566
91477
C00599
2520
385.3465
cholesterol
Cholesterol
ME229574
11025495
C00187
2707
369.3516
cholate
Cholic acid
ME229573
221493
C00695
1269
426.3214
delta-tocopherol
delta-Tocopherol
ME229577
92094
C14151
2259
402.3492
O-desmethylvenlafaxine
Desvenlafaxine
ME229595
-
-
660
264.1958
1-palmitoyl-2-linoleoyl-glycerol (16:0/18:2)
DG 16:0_18:2
ME229545
9543695
-
3080
610.5405
1-palmitoyl-3-linoleoyl-glycerol (16:0/18:2)
DG 16:0_18:2
ME229552
-
-
3197
610.541
1-palmitoleoyl-2-oleoyl-glycerol (16:1/18:1)
DG 16:1_18:1
ME229540
9543694
-
3035
610.5405
1-palmitoleoyl-3-oleoyl-glycerol (16:1/18:1)
DG 16:1_18:1
ME229541
-
-
3154
610.5405
1-oleoyl-2-linoleoyl-glycerol (18:1/18:2)
DG 18:1_18:2
ME229532
-
-
3115
636.5562
1-oleoyl-3-linoleoyl-glycerol (18:1/18:2)
DG 18:1_18:2
ME229535
-
-
3223
636.5562
dihomo-linolenoyl-choline
Dihomo-gamma-linolenoylcholine
ME229578
-
-
1424
392.3523
docosahexaenoylcholine
Docosahexaenoylcholine
ME229579
-
-
1378
414.3367
eicosapentaenoylcholine
Eicosapentaenoylcholine
ME229580
-
-
1343
388.321
fexofenadine
Fexofenadine
ME229581
3348
C06999
944
502.2952
heme
Heme
ME229585
26945
C00032
1124
616.1762
glycosyl-N-palmitoyl-sphingosine
HexCer 18:1;O2/16:0
ME229583
-
-
2623
700.5722
glycosyl-N-stearoyl-sphingosine
HexCer 18:1;O2/18:0
ME229584
-
-
3053
728.6035
lactosyl-N-palmitoyl-sphingosine
LacCer 18:1;O2/16:0
ME229587
-
-
2527
862.625
linoleamide (18:2n6)
Linoleamide
ME229589
6435901
-
1580
280.2635
2-palmitoyl-GPC (16:0)
LPC 0:0/16:0
ME229565
15061532
-
1505
496.3398
1-palmitoyl-GPC (16:0)
LPC 16:0/0:0
ME229553
86554
-
1525
496.3398
1-palmitoleoyl-GPC (16:1)
LPC 16:1/0:0
ME229542
24779461
-
1450
494.3241
1-stearoyl-GPC (18:0)
LPC 18:0/0:0
ME229561
497299
-
1606
524.3711
1-oleoyl-GPC (18:1)
LPC 18:1/0:0
ME229536
16081932
-
1540
522.3554
1-linoleoyl-GPC (18:2)
LPC 18:2/0:0
ME229530
11988421
C04100
1465
520.3398
1-linolenoyl-GPC (18:3)
LPC 18:3
ME229527
-
-
1422
518.3241
1-arachidonoyl-GPC (20:4n6)
LPC 20:4/0:0
ME229524
-
C05208
1460
544.3398
1-lignoceroyl-GPC (24:0)
LPC 24:0/0:0
ME229526
-
-
1907
608.465
1-(1-enyl-palmitoyl)-GPC (P-16:0)
LPC P-16:0 or LPC O-16:1
ME229519
10917802
-
1547
480.3449
1-palmitoyl-GPE (16:0)
LPE 16:0/0:0
ME229554
9547069
-
1544
454.2928
1-stearoyl-GPE (18:0)
LPE 18:0/0:0
ME229562
9547068
-
1626
482.3241
1-oleoyl-GPE (18:1)
LPE 18:1/0:0
ME229537
9547071
-
1554
480.3085
1-linoleoyl-GPE (18:2)
LPE 18:2/0:0
ME229531
52925130
-
1482
478.2928
1-arachidonoyl-GPE (20:4n6)
LPE 20:4/0:0
ME229525
42607465
-
1450
502.2928
1-(1-enyl-palmitoyl)-GPE (P-16:0)
LPE P-16:0 or LPE O-16:1
ME229520
-
-
1558
438.2979
1-(1-enyl-oleoyl)-GPE (P-18:1)
LPE P-18:1 or LPE O-18:2
ME229510
-
-
1566
464.3136
oleamide
Oleamide
ME229597
5283387
C19670
1677
282.2791
oleoylcholine
Oleoylcholine
ME229600
-
-
1449
368.3523
oleoyl ethanolamide
Oleoyl-EA
ME229598
5283454
-
1661
326.3054
palmitoylcholine
Palmitoylcholine
ME229606
151731
-
1482
342.3367
pantoprazole
Pantoprazole
ME229607
4679
C11806
800
366.0719
paroxetine
Paroxetine
ME229608
43815
D02362,C07415
963
330.15
1,2-dipalmitoyl-GPC (16:0/16:0)
PC 16:0/16:0
ME229508
452110
-
2365
734.5694
1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)
PC 16:0/16:1
ME229550
-
-
2160
732.5538
1-palmitoyl-2-stearoyl-GPC (16:0/18:0)
PC 16:0/18:0
ME229551
-
-
2653
762.6007
1-palmitoyl-2-oleoyl-GPC (16:0/18:1)
PC 16:0/18:1
ME229548
6436017
-
2358
760.5851
1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)
PC 16:0/18:2
ME229546
5287971
-
2160
758.5694
1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4)
PC 16:0_20:4
ME229543
10747814
-
2091
782.5694
1-palmitoleoyl-2-linoleoyl-GPC (16:1/18:2)
PC 16:1/18:2
ME229539
-
-
2003
756.5538
1-palmitoleoyl-2-linolenoyl-GPC (16:1/18:3)
PC 16:1_18:3
ME229538
-
-
1850
754.5381
1,2-distearoyl-GPC (18:0/18:0)
PC 18:0/18:0
ME229509
94190
-
3066
790.632
1-stearoyl-2-oleoyl-GPC (18:0/18:1)
PC 18:0/18:1
ME229559
-
-
2644
788.6164
1-stearoyl-2-linoleoyl-GPC (18:0/18:2)
PC 18:0/18:2
ME229557
-
-
2380
786.6007
1-stearoyl-2-arachidonoyl-GPC (18:0/20:4)
PC 18:0/20:4
ME229555
16219824
-
2300
810.6007
1,2-dioleoyl-GPC (18:1/18:1)
PC 18:1/18:1
ME229507
10350317
-
2346
786.6007
1-oleoyl-2-linoleoyl-GPC (18:1/18:2)
PC 18:1_18:2
ME229533
-
-
2165
784.5851
1,2-dilinoleoyl-GPC (18:2/18:2)
PC 18:2/18:2
ME229506
5288075
-
2006
782.5694
1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)
PC 18:2/18:3
ME229529
-
-
1939
780.5538
1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)
PC 18:2/20:4
ME229528
-
-
1969
806.5694
1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)
PC P-16:0/16:0 or PC O-16:1/16:0
ME229518
11146967
-
2454
718.5745
1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16...
PC P-16:0/16:1 or PC O-16:1/16:1
ME229517
-
-
2218
716.5589
1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)
PC P-16:0/18:1 or PC O-16:1/18:1
ME229515
-
-
2443
744.5902
1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)
PC P-16:0/18:2 or PC O-16:1/18:2
ME229513
-
-
2226
742.5745
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20...
PC P-16:0/20:4 or PC O-16:1/20:4
ME229511
-
-
2154
766.5745
1-palmitoyl-2-oleoyl-GPE (16:0/18:1)
PE 16:0/18:1
ME229549
5283496
-
2509
718.5381
1-palmitoyl-2-linoleoyl-GPE (16:0/18:2)
PE 16:0/18:2
ME229547
9546747
-
2275
716.5225
1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)
PE 16:0/20:4
ME229544
9546800
-
2198
740.5225
1-stearoyl-2-oleoyl-GPE (18:0/18:1)
PE 18:0/18:1
ME229560
-
-
2858
746.5694
1-stearoyl-2-linoleoyl-GPE (18:0/18:2)
PE 18:0/18:2
ME229558
9546749
-
2522
744.5538
1-stearoyl-2-arachidonoyl-GPE (18:0/20:4)
PE 18:0/20:4
ME229556
5289133
-
2424
768.5538
1-oleoyl-2-linoleoyl-GPE (18:1/18:2)
PE 18:1/18:2
ME229534
9546753
-
2270
742.5381
1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)
PE P-16:0/18:1 or PE O-16:1/18:1
ME229516
-
-
2600
702.5432
1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)
PE P-16:0/18:2 or PE O-16:1/18:2
ME229514
-
-
2351
700.5276
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20...
PE P-16:0/20:4 or PE O-16:1/20:4
ME229512
-
-
2270
724.5276
1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1)
PE P-18:0/18:1 or PE O-18:1/18:1
ME229523
-
-
2950
730.5745
1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)
PE P-18:0/18:2 or PE O-18:1/18:2
ME229522
-
-
2633
728.5589
1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:...
PE P-18:0/20:4 or PE O-18:1/20:4
ME229521
9547058
-
2511
752.5589
piperine
Piperine
ME229609
638024
C03882
1168
286.1438
quetiapine
Quetiapine
ME229610
5002
C07397,C00458
874
384.174
retinal
Retinal
ME229611
638015
C00376
1657
285.2213
retinol (Vitamin A)
Retinol
ME229612
445354
C00473
1636
269.2264
palmitoyl dihydrosphingomyelin (d18:0/16:0)
SM 18:0;O2/16:0
ME229603
9939965
-
2290
705.5905
palmitoyl sphingomyelin (d18:1/16:0)
SM 18:1;O2/16:0
ME229604
9939941
-
2168
703.5749
stearoyl sphingomyelin (d18:1/18:0)
SM 18:1;O2/18:0
ME229633
6453725
C00550
2400
731.6062
behenoyl sphingomyelin (d18:1/22:0)
SM 18:1;O2/22:0
ME229570
-
-
3083
787.6688
tricosanoyl sphingomyelin (d18:1/23:0)
SM 18:1;O2/23:0
ME229635
-
-
3330
801.6844
sphingomyelin (d18:1/14:0, d16:1/16:0)
SM 32:1;O2
ME229617
11433862
-
1998
675.5436
sphingomyelin (d18:2/14:0, d18:1/14:1)
SM 32:2;O2
ME229626
-
-
1860
673.5279
sphingomyelin (d18:1/15:0, d16:1/17:0)
SM 33:1;O2
ME229618
-
-
2082
689.5592
sphingomyelin (d18:2/16:0, d18:1/16:1)
SM 34:2;O2
ME229627
-
-
2002
701.5592
sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)
SM 35:1;O2
ME229619
-
-
2312
717.5905
sphingomyelin (d18:1/18:1, d18:2/18:0)
SM 36:2;O2
ME229620
6443882
-
2167
729.5905
sphingomyelin (d18:1/20:0, d16:1/22:0)
SM 38:1;O2
ME229621
-
-
2685
759.6375
sphingomyelin (d18:1/20:1, d18:2/20:0)
SM 38:2;O2
ME229622
-
-
2383
757.6218
sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)
SM 39:1;O2
ME229623
-
-
2793
773.6531
sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)
SM 40:2;O2
ME229624
-
-
2666
785.6531
sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)
SM 41:2;O2
ME229628
-
-
2845
799.6687
sphingomyelin (d18:1/24:1, d18:2/24:0)
SM 42:2;O2
ME229625
-
-
3033
813.6844
sphingomyelin (d18:2/24:1, d18:1/24:2)
SM 42:3;O2
ME229629
-
-
2635
811.6687
solanidine
Solanidine
ME229613
65727
C06543
1010
398.3418
spermidine
Spermidine
ME229614
1102
C00315
700
146.1652
sphinganine
Sphinganine
ME229615
3126
C00836
1413
302.3054
sphinganine-1-phosphate
Sphinganine 1-phosphate
ME229616
520
-
1431
382.2717
sphingosine
Sphingosine
ME229630
5353955
C00319
1393
300.2897
sphingosine 1-phosphate
Sphingosine 1-phosphate
ME229631
5283560
C06124
1375
380.256
stearamide
Stearamide
ME229632
31292
C13846
1800
284.2948
venlafaxine
Venlafaxine
ME229636
5656
C07187
848
278.2115
palmitoloelycholine
-
ME229602
-
-
1385
340.321
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
ME229668
-
-
5085.8
183.1391
10-heptadecenoate (17:1n7)
10Z-Heptadecenoic acid
ME229666
5312435
-
5555
267.233
dihomo-linoleate (20:2n6)
11Z,14Z-Eicosadienoic acid
ME229797
6439848
C16525
5730
307.2643
12,13-DiHOME
12,13-DiHOME
ME229669
10236635
C14829
5137
313.2384
12-HETE
12-HETE
ME229670
5312983
-
5326
319.2279
docosatrienoate (22:3n3)
13,16,19-Docosatrienoic acid
ME229804
5312556
C16534
5823
333.2799
1,3,7-trimethylurate
1,3,7-Trimethyluric acid
ME229638
79437
C16361
1985
209.068
1,3-dimethylurate
1,3-Dimethyluric acid
ME229639
70346
-
1671.4
195.0524
docosadienoate (22:2n6)
13Z,16Z-Docosadienoic acid
ME229800
5282807
C16533
6034
335.2956
1,5-anhydroglucitol (1,5-AG)
1,5-Anhydrosorbitol
ME229640
64960
C07326
802
163.0612
15-methylpalmitate
15-Methylpalmitic acid
ME229673
17903417
-
5695
269.2487
1,7-dimethylurate
1,7-Dimethyluric acid
ME229641
91611
C16356
1578.6
195.0524
17alpha-hydroxypregnenolone sulfate
17-Hydroxypregnenolone sulfate
ME229677
152971
-
4800
411.1847
1-hydroxy-2-naphthalenecarboxylate
1-Hydroxy-2-naphthoate
ME229648
6844
C03203
3930
187.0401
1-methylhistidine
1-Methylhistidine
ME229653
92105
C01152
1227
168.0779
1-methylurate
1-Methyluric acid
ME229654
69726
C16359
1099
181.0367
1-methylxanthine
1-Methylxanthine
ME229655
80220
C16358
1568.8
165.0418
21-hydroxypregnenolone disulfate
21-Hydroxypregnenolone
ME229699
134595
C05485
3935
245.0671
2-aminobutyrate
2-Aminobutyric acid
ME229680
439691
C02261
732
102.0561
2-aminophenol sulfate
2-Aminophenyl sulfate
ME229681
181670
-
1677
188.0023
N-(2-furoyl)glycine
2-Furoylglycine
ME229864
21863
-
1525.8
168.0302
alpha-hydroxyisovalerate
2-Hydroxy-3-methylbutyric acid
ME229768
99823
-
1126
117.0557
2-hydroxy-3-methylvalerate
2-Hydroxy-3-methyl-pentanoic acid
ME229683
164623
-
1800
131.0714
2-hydroxyacetaminophen sulfate
2-Hydroxyacetaminophen sulfate
ME229684
-
-
1674
246.0078
2-hydroxydecanoate
2-Hydroxycapric acid
ME229685
21488
-
4840
187.134
alpha-hydroxycaproate
2-Hydroxyhexanoic acid
ME229766
99824
-
1920
131.0714
alpha-hydroxyisocaproate
2-Hydroxyisocaproic acid
ME229767
83697
C03264
1840
131.0714
2-hydroxyoctanoate
2-Hydroxyoctanoic acid
ME229687
94180
-
3736.8
159.1027
2-hydroxypalmitate
2-Hydroxypalmitic acid
ME229688
92836
-
5511.2
271.2279
2-hydroxystearate
2-Hydroxystearic acid
ME229689
69417
C03045
5695
299.2592
2-methoxyacetaminophen glucuronide
2-Methoxyacetaminophen glucuronide
ME229691
-
-
1633
356.0987
2-methoxyacetaminophen sulfate
2-Methoxyacetaminophen sulfate
ME229692
-
-
1949
260.0234
2-methoxyresorcinol sulfate
2-Methylpyrogallol sulfate
ME229693
-
-
1863
218.9969
3,7-dimethylurate
3,7-Dimethyluric acid
ME229700
83126
C16360
1418.2
195.0524
pregnanolone/allopregnanolone sulfate
3alpha-Hydroxy-5beta-pregnane-20-one
ME229911
-
-
5160
397.2054
16a-hydroxy DHEA 3-sulfate
3beta,16alpha-Dihydroxyandrostenone sulfate
ME229675
-
-
4240
383.1534
3b-hydroxy-5-cholenoic acid
3beta-Hydroxy-5-cholenoic acid
ME229720
92997
-
5205
373.2748
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMP...
3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid
ME229703
123979
-
2840
239.0925
3-hydroxydecanoate
3-Hydroxydecanoic acid
ME229704
26612
-
4634.7
187.134
3-hydroxylaurate
3-Hydroxydodecanoic acid
ME229707
94216
-
5175
215.1653
3-hydroxyhippurate
3-Hydroxyhippuric acid
ME229706
450268
-
1687
194.0459
beta-hydroxyisovalerate
3-Hydroxyisovaleric acid
ME229777
69362
-
1027
117.0557
3-hydroxyoctanoate
3-Hydroxyoctanoic acid
ME229709
26613
-
3446
159.1027
3-hydroxypyridine sulfate
3-Hydroxypyridine sulfate
ME229710
-
-
1595.5
173.9867
3-hydroxysebacate
3-Hydroxysebacic acid
ME229711
3017884
-
1282.1
217.1081
3-hydroxymyristate
3-Hydroxytetradecanoic acid
ME229708
16064
-
5335
243.1966
3-methoxycatechol sulfate (2)
3-Methoxycatechol sulfate
ME229713
-
-
2200
218.9969
3-methyl-2-oxovalerate
3-Methyl-2-oxovaleric acid
ME229716
47
C00671
2064.2
129.0557
3-methyl catechol sulfate (1)
3-Methylcatechol sulfate
ME229714
-
-
2790
203.002
3-methylhistidine
3-Methylhistidine
ME229717
64969
C01152
906.3
168.0779
alpha-ketobutyrate
3-Methyl pyruvic acid
ME229769
58
C00109
949.2
101.0244
3-methylxanthine
3-Methylxanthine
ME229718
70639
C16357
1700
165.0418
3-(N-acetyl-L-cystein-S-yl) acetaminophen
3-(N-Acetyl-L-cystein-S-yl) acetaminophen
ME229702
83967
-
2094
311.0707
3-hydroxyhexanoate
3S-Hydroxyhexanoic acid
ME229705
151492
-
1725
131.0714
4-acetamidobutanoate
4-Acetamidobutanoic acid
ME229721
18189
C02946
893.7
144.0666
4-allylphenol sulfate
4-Allylphenol sulfate
ME229725
-
-
3805
213.0227
4-androsten-3beta,17beta-diol disulfate (1)
4-Androsten-3beta,17beta-diol disulfate
ME229728
10634
C04295
3740
224.0618
4-androsten-3beta,17beta-diol disulfate (2)
4-Androsten-3beta,17beta-diol disulfate
ME229729
10634
C04295
4065
224.0624
4-ethylphenylsulfate
4-Ethylphenol
ME229732
-
C13637
3580
201.0227
4-hydroxychlorothalonil
4-Hydroxychlorothalonil
ME229733
34217
-
4427
244.9082
4-hydroxyhippurate
4-Hydroxyhippuric acid
ME229734
151012
-
1475
194.0459
4-hydroxyphenylacetate
4-Hydroxyphenyl acetate
ME229735
127
C00642
1361.1
151.0401
4-hydroxyphenylpyruvate
4-Hydroxyphenylpyruvic acid
ME229736
979
C01179
1690.1
179.035
4-vinylphenol sulfate
4-Hydroxystyrene
ME229739
6426766
C05627
3320
199.0071
4-methylcatechol sulfate
4-Methylcatechol 1-sulfate
ME229738
-
-
2665
203.002
pyridoxate
4-Pyridoxic acid
ME229918
6723
C00847
2185
182.0459
5alpha-androstan-3alpha,17beta-diol disulfate
5alpha-Androstan-3alpha,17beta-diol disulfate
ME229746
-
-
4275
225.0697
5alpha-androstan-3beta,17alpha-diol disulfate
5alpha-Androstan-3beta,17alpha-diol disulfate
ME229749
-
-
4215
225.0697
andro steroid monosulfate (1)
5alpha-Androstane-3alpha-ol-17-one sulfate
ME229770
-
C04555
3871
383.1534
androsterone sulfate
5alpha-Androstane-3alpha-ol-17-one sulfate
ME229771
159663
-
5022
369.1741
5alpha-androstan-3beta,17beta-diol disulfate
5alpha-Androstane-3beta,17beta-diol disulfate
ME229750
242332
C12525
3880
225.0697
5alpha-pregnan-3beta,20alpha-diol disulfate
5alpha-Pregnan-3beta,20alpha-diol disulfate
ME229753
-
-
3962
239.0853
5-bromotryptophan
5-Bromo-tryptophan
ME229741
96735
-
3525
280.9931
5-dodecenoate (12:1n7)
5-Dodecenoic acid
ME229742
5312378
-
5224
197.1547
5-hydroxyhexanoate
5-Hydroxycaproic acid
ME229743
170748
-
1267
131.0714
6-hydroxyindole sulfate
6-Hydroxyindole sulfate
ME229756
-
-
2498
212.0023
6-oxopiperidine-2-carboxylic acid
6-oxopiperidine-2-carboxylic acid
ME229757
3014237
-
964.5
142.051
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)
7alpha-Hydroxy-3-oxo-4-cholestenoic acid
ME229758
3081085
C17337
5288.1
429.301
7-methylurate
7-Methyluric acid
ME229759
69160
-
1138
181.0367
9,10-DiHOME
9,10-DiHOME
ME229760
9966640
C14828
5180
313.2384
9-hydroxystearate
9-Hydroxy stearic acid
ME229761
9570127
-
5384
299.2592
acesulfame
Acesulfame
ME229762
-
-
1581
161.9867
4-acetamidophenol
Acetaminophen
ME229722
1983
C06804
2173.7
150.0561
acisoga
Acisoga
ME229763
129397
-
2297
183.1139
adrenate (22:4n6)
Adrenic acid
ME229765
5497181
C16527
5678
331.2643
2-aminoadipate
alpha-Aminoadipic acid
ME229679
469
C00956
639.2
160.0615
etiocholanolone glucuronide
Androsterone 3-glucuronide
ME229814
-
-
4915
465.2494
arachidate (20:0)
Arachidic acid
ME229772
10467
C06425
6295
311.2956
arachidonate (20:4n6)
Arachidonic acid
ME229773
444899
C00219
5535
303.233
aspartate
Aspartic acid
ME229774
5960
C00049
640
132.0302
azelate (nonanedioate)
Azelaic acid
ME229775
2266
C08261
1276
187.0976
benzoate
Benzoic acid
ME229776
243
C00180
1750
121.0295
bilirubin (E,E)
Bilirubin
ME229778
5315454
-
4294
583.2562
bilirubin (Z,Z)
Bilirubin
ME229779
5280352
C00486
4796
583.2562
biliverdin
Biliverdin
ME229780
5353439
C00500
4695.6
581.2406
caprate (10:0)
Capric acid
ME229783
2969
C01571
5090.7
171.1391
caproate (6:0)
Caproic acid
ME229784
8892
C01585
2713.7
115.0765
caprylate (8:0)
Caprylic acid
ME229785
379
C06423
4362
143.1078
catechol sulfate
Catechol sulfate
ME229786
3083879
C00090
1906
188.9863
celecoxib
Celecoxib
ME229787
2662
C07589
5283
380.0686
C-glycosyltryptophan
C-Glycosyltryptophan
ME229782
10981970
-
1777
365.1354
chenodeoxycholate
Chenodeoxycholic acid
ME229788
10133
C02528
5264
391.2854
cinnamoylglycine
Cinnamoylglycine
ME229789
709625
-
3127
204.0666
aconitate [cis or trans]
cis-Aconitic acid
ME229764
-
C00417
580
173.0092
erucate (22:1n9)
cis-Erucic acid
ME229812
5281116
C08316
6355.6
337.3112
eicosenoate (20:1)
cis-Gondoic acid
ME229810
5282768
-
5950
309.2799
citrate
Citric acid
ME229790
311
C00158
582
191.0197
cortisol
Cortisol
ME229791
5754
C00735
4713.2
361.202
cortisone
Cortisone
ME229792
222786
C00762
4572.5
359.1864
cysteine s-sulfate
Cysteine-S-sulfate
ME229793
115015
C05824
640.9
199.9693
cytidine
Cytidine
ME229794
6175
C00475
1325
242.0782
dehydroisoandrosterone sulfate (DHEA-S)
Dehydroepiandrosterone sulfate
ME229795
12594
C04555
4745
367.1585
deoxycholate
Deoxycholic acid
ME229796
222528
C04483
5294
391.2854
2'-deoxyuridine
Deoxyuridine
ME229678
13712
C00526
1586
111.02
docosahexaenoate (DHA; 22:6n3)
DHA
ME229801
445580
C06429
5525
327.233
dihomo-linolenate (20:3n3 or n6)
Dihomo-gamma-linolenic acid
ME229798
5280581
C03242
5596
305.2486
dihydroferulic acid
Dihydroferulic acid
ME229799
14340
-
1928
195.0663
5,6-dihydrothymine
Dihydrothymine
ME229740
93556
C00906
1637.8
127.0513
docosapentaenoate (n6 DPA; 22:5n6)
Docosapentaenoic acid (22n-6)
ME229803
6441454
C16513
5624.5
329.2486
dodecanedioate
Dodecanedioic acid
ME229805
12736
C02678
2990
229.1445
docosapentaenoate (n3 DPA; 22:5n3)
DPA
ME229802
6441454
C16513
5571
329.2486
eicosanodioate
Eicosanedioic acid
ME229808
75502
-
5200.9
341.2697
eicosapentaenoate (EPA; 20:5n3)
EPA
ME229809
446284
C06428
5450
301.2173
epiandrosterone sulfate
Epiandrosterone
ME229811
-
C07635
4855
369.1741
ethyl glucuronide
Ethyl glucuronide
ME229813
152226
-
793
221.0667
mead acid (20:3n9)
ETrE(5Z,8Z,11Z)
ME229859
5312531
-
5650
305.2486
eugenol sulfate
Eugenol sulfate
ME229815
180632
-
3782
243.0333
gamma-CEHC
gamma-CEHC
ME229816
133098
-
3843
263.1289
gamma-CEHC glucuronide
gamma-CEHC glucuronide
ME229817
-
-
2500
439.161
gamma-glutamylisoleucine
gamma-Glutamylisoleucine
ME229818
14253342
-
1635
259.1299
gamma-glutamylmethionine
gamma-Glutamylmethionine
ME229819
7009567
-
1268
277.0864
gamma-glutamyltryptophan
gamma-Glutamyltryptophan
ME229820
3989307
-
1960
332.1252
gamma-glutamyltyrosine
gamma-Glutamyltyrosine
ME229821
94340
-
1240
309.1092
glycerol
Glycerol
ME229822
753
C00116
758
91.0401
glycochenodeoxycholate
Glycochenodeoxycholic acid
ME229824
12544
C05466
5236.1
448.3068
glycochenodeoxycholate glucuronide (1)
Glycochenodeoxycholic acid 3-glucuronide
ME229825
-
-
4806
311.6658
glycochenodeoxycholate glucuronide (2)
Glycochenodeoxycholic acid 3-glucuronide
ME229826
-
-
4927
311.6658
glycocholenate sulfate
Glycocholenate sulfate
ME229829
-
-
4750
254.6229
glycocholate
Glycocholic acid
ME229828
10140
C01921
5163
464.3018
glycodeoxycholate sulfate
Glycodeoxycholate sulfate
ME229831
-
-
4875
263.6282
glycodeoxycholate
Glycodeoxycholic acid
ME229830
3035026
C05464
5281
448.3068
glycohyocholate
Glycohyocholic acid
ME229832
-
-
5020
464.3018
glycolithocholate
Glycolithocholic acid
ME229833
115245
C15557
5357.1
432.3119
glycoursodeoxycholate
Glycoursodeoxycholic acid
ME229835
12310288
-
5033
448.3068
guanosine
Guanosine
ME229836
6802
C00387
1662
282.0844
hexadecanedioate
Hexadecanedioic acid
ME229837
10459
C19615
4615
285.2071
hippurate
Hippuric acid
ME229838
464
C01586
2106.9
178.051
13-HODE + 9-HODE
HODE
ME229671
43013
-
5275
295.2283
2-methylcitrate/homocitrate
Homocitric acid
ME229694
-
-
575
205.0354
homocitrulline
Homocitrulline
ME229839
65072
C02427
789.1
188.1041
hydrochlorothiazide
Hydrochlorothiazide
ME229840
3639
C07041
2046
295.9572
3-phenylpropionate (hydrocinnamate)
Hydrocinnamic acid
ME229719
107
C05629
2860
149.0608
3-(4-hydroxyphenyl)lactate
Hydroxyphenyllactic acid
ME229701
9378
C03672
1379
181.0506
hypoxanthine
Hypoxanthine
ME229842
790
C00262
1291.2
135.0312
ibuprofen
Ibuprofen
ME229844
3672
D00126
4925
205.1234
indoleacetate
Indoleacetic acid
ME229845
802
C00954
2200
174.0561
indolelactate
Indolelactic acid
ME229846
92904
C02043
2286
204.0666
3-indoxyl sulfate
Indoxyl sulfate
ME229712
10258
-
2222.2
212.0023
inosine
Inosine
ME229847
6021
C00294
1602.1
267.0735
isobutyrylglycine
Isobutyrylglycine
ME229848
10855600
-
1420
144.0666
isoeugenol sulfate
Isoeugenol sulfate
ME229849
-
-
3893
243.0333
13-methylmyristate
Isopentadecylic acid
ME229672
151014
-
5499
241.2173
isovalerate
Isovaleric acid
ME229850
10430
C08262
1564
101.0608
isovalerylglycine
Isovalerylglycine
ME229851
546304
-
1950
158.0823
16-hydroxypalmitate
Juniperic acid
ME229674
10466
C18218
5236.2
271.2279
3-methyl-2-oxobutyrate
Ketoisovaleric acid
ME229715
49
C00141
1465
115.0401
4-methyl-2-oxopentanoate
Ketoleucine
ME229737
70
C00233
2170
129.0557
lactate
Lactic acid
ME229852
612
C00186
681.6
89.0244
laurate (12:0)
Lauric acid
ME229853
3893
C02679
5300
199.1704
linoleate (18:2n6)
Linoleic acid
ME229854
5280450
C01595
5535
279.233
linoleoyl ethanolamide
Linoleoyl-EA
ME229856
5283446
-
6150
322.2752
1-palmitoyl-GPA (16:0)
LPA 16:0/0:0
ME229661
6419701
C04036
5600
409.2361
1-oleoyl-GPA (18:1)
LPA 18:1/0:0
ME229657
5497152
-
5615
435.2517
1-linoleoyl-GPA (18:2)
LPA 18:2/0:0
ME229650
-
-
5483
433.2361
2-stearoyl-GPE (18:0)
LPE 0:0/18:0
ME229698
-
-
6350
480.3096
1-(1-enyl-stearoyl)-GPE (P-18:0)
LPE P-18:0 or LPE O-18:1
ME229642
-
-
6500
464.3146
1-palmitoyl-GPG (16:0)
LPG 16:0/0:0
ME229662
3300276
-
5570
483.2728
1-palmitoyl-GPI (16:0)
LPI 16:0/0:0
ME229663
-
-
5564
571.2889
1-stearoyl-GPI (18:0)
LPI 18:0/0:0
ME229665
-
-
5794.3
599.3202
1-oleoyl-GPI (18:1)
LPI 18:1/0:0
ME229658
-
-
5599
597.3045
1-linoleoyl-GPI (18:2)
LPI 18:2/0:0
ME229651
-
-
5494
595.2889
1-arachidonoyl-GPI (20:4)
LPI 20:4/0:0
ME229643
-
-
5482
619.2889
malate
Malic acid
ME229857
525
C00149
615.6
133.0143
margarate (17:0)
Margaric acid
ME229858
10465
-
5731
269.2486
I-urobilinogen
Mesobilirubinogen
ME229843
26818
C05790
4190
591.3188
methyl-4-hydroxybenzoate sulfate
Methyl-4-hydroxybenzoate sulfate
ME229861
-
-
2873
230.9969
S-methylcysteine
Methylcysteine
ME229920
24417
-
880
134.0281
methyl glucopyranoside (alpha + beta)
Methyl glucose
ME229860
-
-
1070
193.0718
2-palmitoylglycerol (16:0)
MG 0:0/16:0/0:0
ME229697
123409
-
6300
255.2329
2-oleoylglycerol (18:1)
MG 0:0/18:1(9Z)/0:0
ME229695
5319879
-
6300
281.2486
1-palmitoylglycerol (16:0)
MG 16:0/0:0/0:0
ME229664
14900
-
6400
255.2329
1-palmitoleoylglycerol (16:1)
MG 16:1
ME229660
-
-
6094
253.2173
2-palmitoleoylglycerol (16:1)
MG 16:1
ME229696
-
-
6016
253.2173
1-myristoylglycerol (14:0)
MG 16:3
ME229656
79050
C01885
6353.3
227.2016
1-oleoylglycerol (18:1)
MG 18:1/0:0/0:0
ME229659
5283468
-
6500
281.2486
1-linoleoylglycerol (18:2)
MG 18:2
ME229652
5283469
-
6477
279.2329
2-linoleoylglycerol (18:2)
MG 18:2
ME229690
5365676
-
6250
279.2329
1-linolenoylglycerol (18:3)
MG 18:3
ME229649
53480978
-
6214
277.2173
1-dihomo-linoleoylglycerol (20:2)
MG 20:2
ME229646
-
-
6800
307.2642
1-dihomo-linolenylglycerol (20:3)
MG 20:3/0:0/0:0
ME229645
-
-
6220
305.2486
1-arachidonylglycerol (20:4)
MG 20:4
ME229644
5282281
C13857
6450
303.2329
2-arachidonoylglycerol (20:4)
MG 20:4
ME229682
5282280
C13856
6170
303.2329
1-docosahexaenoylglycerol (22:6)
MG 22:6
ME229647
-
-
6150
309.2224
myristate (14:0)
Myristic acid
ME229862
11005
C06424
5440
227.2017
myristoleate (14:1n5)
Myristoleic acid
ME229863
5281119
C08322
5346.9
225.186
N6-acetyllysine
N6-Acetyllysine
ME229883
92832
C02727
1059
187.1088
N6-carbamoylthreonyladenosine
N6-Carbamoyl-L-threonyladenosine
ME229884
161466
-
2164
411.127
N-acetyl-beta-alanine
N-Acetyl-beta-alanine
ME229865
76406
C01073
773
130.051
N-acetylcitrulline
N-Acetylcitrulline
ME229866
656979
C15532
940
216.099
N-acetylglutamine
N-Acetylglutamine
ME229867
182230
C02716
771
187.0724
N-acetylglycine
N-Acetylglycine
ME229868
10972
-
731
116.0353
N-acetylhistidine
N-Acetylhistidine
ME229869
75619
C02997
900
196.0728
N-acetylisoleucine
N-Acetylisoleucine
ME229870
2802421
-
2325
172.0979
N-acetylleucine
N-Acetylleucine
ME229871
70912
C02710
2400
172.0979
N-acetylmethionine
N-Acetylmethionine
ME229872
448580
C02712
1787
190.0543
N-acetylphenylalanine
N-Acetylphenylalanine
ME229873
74839
C03519
2597
206.0823
N-acetyltaurine
N-Acetyltaurine
ME229874
159864
-
800
166.018
N-acetyltryptophan
N-Acetyl-tryptophan
ME229875
700653
C03137
2630
245.0932
N-acetyltyrosine
N-Acetyltyrosine
ME229876
68310
-
1680
222.0772
N-acetylvaline
N-Acetylvaline
ME229877
66789
-
1704
158.0823
butyrylglycine
N-Butyrylglycine
ME229781
88412
-
1470
144.0666
N-formylmethionine
N-Formylmethionine
ME229878
439750
C03145
1543.8
176.0387
N-formylphenylalanine
N-Formylphenylalanine
ME229879
759256
-
2400
192.0666
N-linoleoylglycine
N-linoleoylglycine
ME229880
6433346
-
5510
336.2544
N-oleoyltaurine
N-Oleoyl taurine
ME229881
6437033
-
5610
388.2527
10-nonadecenoate (19:1n9)
Nonadeca-10Z-enoic acid
ME229667
5312513
-
5780
295.2643
nonadecanoate (19:0)
Nonadecylic acid
ME229886
12591
C16535
6068
297.2799
N-palmitoylglycine
N-Palmitoyl glycine
ME229882
151008
-
5580
312.2544
o-cresol sulfate
o-Cresol sulfate
ME229887
11615528
-
2796
187.0071
octadecanedioate
Octadecanedioic acid
ME229890
70095
-
5043
313.2384
linolenate [alpha or gamma; (18:3n3 or 6)]
Octadecatrienoic acid
ME229855
5280934
C06426
5450
277.2173
oleate/vaccenate (18:1)
Oleic acid
ME229891
-
-
5655
281.2486
olmesartan
Olmesartan
ME229892
158781
D05246
3747
445.1994
omeprazole
Omeprazole
ME229893
4594
C07324
4673
344.1074
oxalate (ethanedioate)
Oxalic acid
ME229894
971
C00209
603
88.988
4-acetamidophenylglucuronide
p-Acetamidophenylglucuronide
ME229723
83944
-
1400
326.0881
palmitic amide
Palmitamide
ME229898
69421
-
6690
254.2489
palmitate (16:0)
Palmitic acid
ME229897
985
C00249
5618
255.233
palmitoleate (16:1n7)
Palmitoleic acid
ME229899
445638
C08362
5475
253.2173
palmitoyl ethanolamide
Palmitoyl-EA
ME229900
4671
C16512
6300
298.2752
pantothenate
Pantothenic acid
ME229901
6613
C00864
1498.7
218.1034
4-acetaminophen sulfate
Paracetamol sulfate
ME229724
83939
C06804
1792
230.0129
paraxanthine
Paraxanthine
ME229902
4687
C13747
2279
179.0575
p-cresol-glucuronide
P-Cresol glucuronide
ME229896
154035
-
2420
283.0823
p-cresol sulfate
p-Cresol sulfate
ME229895
4615423
C01468
2890
187.0071
pentadecanoate (15:0)
Pentadecylic acid
ME229903
13849
C16537
5521
241.2173
phenol sulfate
Phenyl hydrogen sulfate
ME229904
74426
C02180
2156
172.9914
phenyllactate (PLA)
Phenyllactic acid
ME229905
3848
C05607
2208
165.0557
phosphoethanolamine
Phosphoethanolamine
ME229907
1015
C00346
638
140.0118
phosphate
Phosphoric acid
ME229906
1061
C00009
608
96.9696
pipecolate
Pipecolic acid
ME229908
849
C00408
1050
128.0717
pregnanediol-3-glucuronide
Pregnanediol-3-glucuronide
ME229910
123796
-
5145
495.2963
pregnenolone sulfate
Pregnenolone sulfate
ME229913
105074
-
5100
395.1898
pregn steroid monosulfate
Pregnenolone sulfate
ME229909
-
-
5000
397.2054
proline
Proline
ME229914
145742
C00148
778
114.0561
propionylglycine
Propionylglycine
ME229915
98681
-
960
130.051
propyl 4-hydroxybenzoate sulfate
Propylparaben sulfate
ME229916
-
-
3971
259.0282
pseudouridine
Pseudouridine
ME229917
15047
C02067
1100
243.0623
1,2,3-benzenetriol sulfate (2)
Pyrogallol sulfate
ME229637
-
-
1709
204.9812
5-oxoproline
Pyroglutamic acid
ME229745
7405
C01879
738.5
128.0353
hydroquinone sulfate
Quinol sulfate
ME229841
161220
C00530
1395
188.9863
5-methyluridine (ribothymidine)
Ribothymidine
ME229744
445408
-
1778.1
257.0779
saccharin
Saccharin
ME229921
5143
D01085
1999.7
181.9917
S-adenosylhomocysteine (SAH)
S-Adenosylhomocysteine
ME229919
439155
C00021
1832.4
383.1143
2-hydroxyhippurate (salicylurate)
Salicyluric acid
ME229686
10253
C07588
2184
194.0459
sebacate (decanedioate)
Sebacic acid
ME229922
5192
C08277
1788
201.1132
glycerophosphoinositol
sn-Glycero-3-phosphoinositol
ME229823
-
-
630
333.0592
stearate (18:0)
Stearic acid
ME229923
5281
C01530
5872
283.2643
stearidonate (18:4n3)
Stearidonic acid
ME229924
5312508
C16300
5395
275.2017
suberate (octanedioate)
Suberic acid
ME229925
10457
C08278
804.3
173.0819
N6-succinyladenosine
Succinyladenosine
ME229885
-
-
980
382.1004
sucrose
Sucrose
ME229926
5988
C00089
865
341.1089
sulfate
Sulfate
ME229927
1118
C00059
616
96.9601
glycolithocholate sulfate
Sulfoglycolithocholic acid
ME229834
72222
C11301
5011
255.6307
O-sulfo-L-tyrosine
Sulfotyrosine
ME229889
514186
-
990
260.0234
taurochenodeoxycholate
Taurochenodeoxycholic acid
ME229928
387316
C05465
5250
498.2895
taurocholenate sulfate
Taurocholenate sulfate
ME229930
-
-
4750
279.6142
taurocholate
Taurocholic acid
ME229929
6675
C05122
5150
514.2844
taurodeoxycholate
Taurodeoxycholic acid
ME229931
2733768
C05463
5257.4
498.2895
taurolithocholate 3-sulfate
Taurolithocholic acid sulfate
ME229932
440071
C03642
5026.7
280.6221
tauroursodeoxycholate
Tauroursodeoxycholic acid
ME229933
9848818
-
5025
498.2895
tetradecanedioate
Tetradecanedioic acid
ME229934
13185
-
4000
257.1758
theophylline
Theophylline
ME229935
2153
C07130
2356.9
179.0575
thyroxine
Thyroxine
ME229937
5819
C01829
4808
775.6794
tricosenoate (23:1)
Tricosenoic acid
ME229938
543855
-
6400
351.3269
umbelliferone sulfate
Umbelliferone sulfate
ME229939
129659
-
2442.8
240.9812
uracil
Uracil
ME229940
1174
C00106
1086
111.02
urate
Uric acid
ME229941
1175
C00366
757.1
167.0211
uridine
Uridine
ME229942
6029
C00299
1457.6
243.0623
ursodeoxycholate
Ursodeoxycholic acid
ME229943
31401
C07880
5055
391.2854
valsartan
Valsartan
ME229944
5650
-
4228
434.2198
vanillylmandelate (VMA)
Vanillylmandelic acid
ME229945
1245
C05584
941
197.0456
xanthine
Xanthine
ME229946
1188
C00385
910
151.0262
xanthosine
Xanthosine
ME229947
64959
C01762
1075.3
283.0684
17-methylstearate
Xi-17-Methyloctadecanoic acid
ME229676
3083779
-
5993
297.2799
4-androsten-3alpha,17alpha-diol monosulfate (2)
-
ME229726
-
-
4712
369.1741
4-androsten-3alpha,17alpha-diol monosulfate (3)
-
ME229727
-
-
5180
369.1741
4-androsten-3beta,17beta-diol monosulfate (1)
-
ME229730
-
-
4500
369.1741
4-androsten-3beta,17beta-diol monosulfate (2)
-
ME229731
-
-
4500
369.1741
5alpha-androstan-3alpha,17beta-diol monosulfate (1...
-
ME229747
-
-
4925
371.1898
5alpha-androstan-3alpha,17beta-diol monosulfate (2...
-
ME229748
-
-
5080
371.1898
5alpha-androstan-3beta,17beta-diol monosulfate (2)
-
ME229751
-
-
4685
371.1898
5alpha-pregnan-3(alpha or beta),20beta-diol disulf...
-
ME229752
5127902
-
4310
239.0853
5alpha-pregnan-3beta,20alpha-diol monosulfate (2)
-
ME229754
-
-
5060
399.2211
5alpha-pregnan-3beta,20beta-diol monosulfate (1)
-
ME229755
-
-
5180
399.2211
dopamine sulfate (2)
-
ME229806
-
-
1556.2
232.0285
DSGEGDFXAEGGGVR
-
ME229807
-
-
2535
731.3168
glycochenodeoxycholate sulfate
-
ME229827
-
-
4820
263.6282
O-methylcatechol sulfate
-
ME229888
22473
-
2344
203.002
pregnen-diol disulfate
-
ME229912
-
-
3868
238.0775
thymol sulfate
-
ME229936
-
C09908
4410
229.054
Analysis: HILIC NEGATIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
2,3-dihydroxyisovalerate
2,3-Dihydroxyisovaleric acid
ME229954
677
C04039
1050
133.0506
3-hydroxy-2-ethylpropionate
2-Ethyl-hydracrylic acid
ME229958
188979
-
1443.3
117.0557
2-hydroxybutyrate/2-hydroxyisobutyrate
2-Hydroxybutyric acid/2-Hydroxyisobutyric acid
ME229955
-
-
1258
103.0401
2-hydroxyglutarate
2-Hydroxyglutaric acid
ME229956
43
C02630
3352.8
147.0299
2-isopropylmalate
2-Isopropylmalic acid
ME229957
77
C02504
2605
175.0612
alpha-ketoglutarate
2-Oxoglutaric acid
ME229967
51
C00026
2700
145.0143
3-methylglutaconate
3E-Methylglutaconic acid
ME229962
1551553
-
2579.6
143.035
3-hydroxybutyrate (BHBA)
3-Hydroxybutyric acid
ME229960
441
C01089
1443.3
103.0401
3-hydroxyisobutyrate
3-Hydroxyisobutyric acid
ME229961
87
C06001
1619.1
103.0401
3-hydroxy-3-methylglutarate
3-Hydroxymethylglutaric acid
ME229959
1662
C03761
2700
161.0456
dihydroorotate
4,5-Dihydroorotic acid
ME229973
648
C00337
1910.1
157.0255
5-acetylamino-6-amino-3-methyluracil
5-Acetylamino-6-amino-3-methyluracil
ME229963
88299
C16366
1710
197.068
5-acetylamino-6-formylamino-3-methyluracil
5-Acetylamino-6-formylamino-3-methyluracil
ME229964
108214
C16365
1424
225.0629
alanine
Alanine
ME229965
5950
C00041
2780.3
88.0404
allantoin
Allantoin
ME229966
204
C02350
1672
157.0367
arabonate/xylonate
Arabinonic acid/Xylonic acid
ME229969
-
-
2664.6
165.0405
arabitol/xylitol
Arabitol
ME229968
-
-
1932.4
151.0612
asparagine
Asparagine
ME229970
6267
C00152
2951.1
131.0462
citrulline
Citrulline
ME229971
9750
C00327
3250
174.0884
creatine
Creatine
ME229972
586
C00300
2920
130.0622
erythritol
Erythritol
ME229974
222285
C00503
1491
167.0561
erythronate*
Erythronic acid
ME229975
2781043
-
2186
135.0299
ethylmalonate
Ethylmalonic acid
ME229976
11756
-
2785
131.035
fructose
Fructose
ME229977
5984
C00095
2022.2
179.0561
fumarate
Fumaric acid
ME229978
444972
C00122
3084
115.0037
galactonate
Galactonic acid
ME229979
128869
C00880
3085
195.051
gluconate
Gluconic acid
ME229980
10690
C00257
2922
195.051
glucose
Glucose
ME229981
79025
C00031
2342
225.0616
glucuronate
Glucuronic acid
ME229982
444791
C00191
3233.3
193.0354
glutarate (pentanedioate)
Glutaric acid
ME229983
743
C00489
2900
131.035
glycerate
Glyceric acid
ME229984
752
C00258
2070.4
105.0193
guanidinoacetate
Guanidoacetic acid
ME229987
763
C00581
2884
116.0466
gulonic acid*
Gulonic acid
ME229988
9794176
-
2750
195.051
hydantoin-5-propionic acid
Hydantoin-5-propionic acid
ME229989
782
C05565
2080
171.0411
imidazole lactate
Imidazolelactic acid
ME229990
440129
C05568
2241.6
155.0462
1-arachidonoyl-GPA (20:4)
LPA 20:4/0:0
ME229948
-
-
1393
457.2361
maleate
Maleic acid
ME229991
444266
C01384
2510
115.0037
malonate
Malonic acid
ME229992
867
C00383
3447
103.0037
maltose
Maltose
ME229993
10991489
C00208
3329.4
387.1144
mannose
Mannose
ME229995
18950
C00159
2200
225.0616
methylmalonate (MMA)
Methylmalonic acid
ME229996
487
C02170
3078.4
117.0193
methylsuccinate
Methylsuccinic acid
ME229997
10349
-
2800
131.035
myo-inositol
Myo-inositol
ME229998
892
C00137
3506.3
225.0616
N-delta-acetylornithine
N(5)-Acetyl-ornithine
ME230004
9920500
-
2719.9
173.0932
N-acetylalanine
N-Acetylalanine
ME229999
88064
C02847
1564.8
130.051
N-acetylaspartate (NAA)
N-Acetylaspartic acid
ME230000
65065
C01042
3143
174.0408
N-acetylglutamate
N-Acetylglutamic acid
ME230001
70914
C00624
3106
188.0564
N-acetylserine
N-Acetylserine
ME230002
65249
-
2000
146.0459
N-acetylthreonine
N-Acetylthreonine
ME230003
152204
-
1700
160.0615
orotate
Orotic acid
ME230005
967
C00295
1638.1
155.0098
orotidine
Orotidine
ME230006
92751
C01103
2250
287.0521
phenylpyruvate
Phenylpyruvic acid
ME230007
997
C00166
845
163.0401
1-palmitoyl-2-oleoyl-GPI (16:0/18:1)*
PI 16:0/18:1
ME229951
-
-
893
835.5342
1-palmitoyl-2-linoleoyl-GPI (16:0/18:2)
PI 16:0/18:2
ME229950
-
-
910
833.5185
1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)
PI 16:0/20:4
ME229949
-
-
892
857.5186
1-stearoyl-2-linoleoyl-GPI (18:0/18:2)
PI 18:0/18:2
ME229953
-
-
910
861.5499
1-stearoyl-2-arachidonoyl-GPI (18:0/20:4)
PI 18:0/20:4
ME229952
-
-
870
885.5495
pyruvate
Pyruvic acid
ME230008
1060
C00022
1083
87.0088
quinate
Quinic acid
ME230009
6508
C00296
2432.9
191.0561
ribitol
Ribitol
ME230010
6912
C00474
1789.6
151.0612
ribonate
Ribonic acid
ME230011
5460677
C01685
2425
165.0405
salicylate
Salicylic acid
ME230012
338
C00805
802
137.0242
serine
Serine
ME230013
5951
C00065
2988
104.0353
glycerophosphorylcholine (GPC)
sn-Glycero-3-phosphocholine
ME229986
71920
C00670
3003.1
302.101
glycerophosphoethanolamine
sn-Glycero-3-phosphoethanolamine
ME229985
123874
C01233
3075
214.0486
mannitol/sorbitol
Sorbitol
ME229994
5780
C01507
2260
181.0718
succinate
Succinic acid
ME230014
1110
C00042
3149
117.0193
threonate
Threonic acid
ME230015
151152
C01620
2384
135.0299
trans-4-hydroxyproline
trans-4-Hydroxyproline
ME230016
5810
C01157
2845.5
130.051
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