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Return to study ST000554 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
4-AMINOBUTANOATE (GABA)_R1
gamma-Aminobutyric acid
ME166274
119
-
0.79
104.0707
4-AMINOBUTANOATE (GABA)_R2
gamma-Aminobutyric acid
ME166275
119
-
1.02
104.0707
Choline
Choline
ME166293
305
-
0.82
104.1068
Tetrahydrothiophene-1-oxide
Tetrahydrothiophene-1-oxide
ME166383
1128
-
2.19
105.0369
L-SERINE
Serine
ME166341
5951
-
0.71
106.0500
HYPOTAURINE
Hypotaurine
ME166318
107812
-
0.71
110.0269
Isocytosine
2-Amino-4-hydroxypyrimidine
ME166322
66950
-
1.50
112.0506
URACIL
Uracil
ME166392
1174
-
1.31
113.0346
L-PROLINE
Proline
ME166340
145742
-
0.83
116.0707
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE
-
ME166344
-
-
1.09
118.0863
Anthranilate
2-Aminobenzoic acid
ME166284
227
-
8.68
120.0443
ANTHRANILATE-Water
-
ME166285
-
-
8.01
120.0443
THREONINE/HOMOSERINE
Threonine/Homoserine
ME166384
-
-
0.72
120.0656
L-CYSTEINE
Cysteine
ME166329
5862
-
0.76
122.0270
PHENETHYLAMINE
Phenylethylamine
ME166369
1001
-
6.91
122.0965
NICOTINAMIDE
Niacinamide
ME166362
936
-
1.54
123.0553
TAURINE
Taurine
ME166381
1123
-
0.71
126.0217
THYMINE
Thymine
ME166385
1135
-
3.17
127.0503
Sulcatol
(R)-Sulcatol
ME166380
20745
-
8.97
129.1273
5-OXO-L-PROLINE
Pyroglutamic acid
ME166277
7405
-
1.71
130.0502
PIPECOLATE/L-PIPECOLIC ACID
Pipecolic acid
ME166374
439227
-
1.47
130.0861
5-AMINOLEVULINIC ACID
5-Amino-levulinic acid
ME166276
137
-
0.78
132.0652
CREATINE
Creatine
ME166296
586
-
0.88
132.0767
LEUCINE
Leucine
ME166331
857
-
2.36
132.1019
3-UREIDOPROPIONATE
Ureidopropionic acid
ME166273
111
-
1.20
133.0599
L-ASPARAGINE
Asparagine
ME166327
6267
-
0.71
133.0605
N-BOC-L-Aspartic Acid
Aspartic acid
ME166360
99718
-
-
134.0448
ASPARTATE
Aspartic acid
ME166286
5960
-
0.71
134.0449
Creatine-D3
Creatine
ME166297
-
-
0.88
135.0955
HOMOCYSTEINE
Homocysteine
ME166317
778
-
0.92
136.0427
ADENINE
Adenine
ME166279
190
-
1.43
136.0616
Allopurinol
Allopurinol
ME166282
2094
-
6.06
137.0458
HYPOXANTHINE
Hypoxanthine
ME166319
790
-
1.92
137.0459
N-Methylnicotinamide
N-Methylnicotinamide
ME166364
64950
-
0.89
137.0710
L-Leucine 13C6
Leucine
ME166335
-
-
2.40
138.1219
SUCCINATE
Succinic acid
ME166379
1110
-
2.20
141.0154
L-Leucine-D10
Leucine
ME166336
16213587
-
2.37
142.1651
DEOXYCARNITINE
3-Dehydroxycarnitine
ME166300
725
-
1.21
146.1177
L-GLUTAMINE
Glutamine
ME166332
5961
-
0.72
147.0765
L-LYSINE
Lysine
ME166337
5962
-
0.76
147.1128
N-METHYL-D-ASPARTIC ACID
N-Methyl-D-aspartic acid
ME166363
22880
-
0.75
148.0601
TRANS-CINNAMATE
trans-Cinnamic acid
ME166386
444539
-
9.77
149.0597
L-METHIONINE
Methionine
ME166338
6137
-
1.34
150.0582
3,4-Dimethylbenzoic acid
3,4-Dimethylbenzoic acid
ME166271
11897
-
8.54
151.0753
GUANINE
Guanine
ME166315
764
-
1.36
152.0549
2',4'-DIHYDROXYACETOPHENONE
2',4'-Dihydroxyacetophenone
ME166269
6990
-
8.97
153.0544
Camphor
Camphor
ME166291
2537
-
10.15
153.1268
N-ACETYL-L-ALANINE
N-Acetylalanine
ME166357
88064
-
2.10
154.0475
L-HISTIDINE
Histidine
ME166333
6274
-
0.71
156.0768
Dipropylene glycol
-
ME166305
6510
-
6.47
157.0840
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE
-
ME166283
-
-
1.17
162.0757
L-CARNITINE
Carnitine
ME166328
10917
-
0.94
162.1121
BOC-D-Phenylalanine
-
ME166288
637610
-
11.41
166.0863
Phenylalanine
Phenylalanine
ME166370
6140
-
6.21
166.0864
PYRIDOXAL
Pyridoxal
ME166376
1050
-
1.83
168.0651
PHOSPHO(ENOL)PYRUVIC ACID
Phosphoenolpyruvic acid
ME166372
1005
-
0.86
168.9899
URATE
Uric acid
ME166393
1175
-
1.73
169.0355
PYRIDOXINE
Pyridoxine
ME166378
1054
-
2.84
170.0812
N(PAI)-METHYL-L-HISTIDINE
3-Methylhistidine
ME166355
64969
-
0.72
170.0920
Diphenylamine
Diphenylamine
ME166304
11487
-
13.67
170.0962
L-Phenylalanine 13C6
Phenylalanine
ME166339
-
-
6.21
172.1064
D-Ribose
Ribose
ME166307
10975657
-
0.77
173.0420
L-ARGININE
Arginine
ME166326
6322
-
0.71
175.1191
N-ACETYL-L-ASPARTIC ACID
N-Acetylaspartic acid
ME166358
65065
-
1.37
176.0549
CYS-GLY
Cys-Gly
ME166298
439498
-
0.91
179.0482
GLUCOSAMINE/MANNOSAMINE
-
ME166310
-
-
0.77
180.0866
BOC-L-Tyrosine
Tyrosine
ME166289
117439
-
-
182.0812
2-Hydroxyphenylalanine
2-Hydroxy-L-Phenylalanine
ME166270
6950574
-
3.26
182.0813
Triethyl phosphate
Triethyl phosphate
ME166387
6535
-
9.34
183.0780
PHOSPHOCHOLINE
Choline phosphate
ME166373
1014
-
0.71
184.0731
L-2-PHOSPHOGLYCERIC ACID_R2
2-Phosphoglyceric acid
ME166325
439278
-
0.72
187.0005
L-2-PHOSPHOGLYCERIC ACID_R1
2-Phosphoglyceric acid
ME166324
439278
-
1.03
187.0012
Tryptophan-NH3
Tryptophan
ME166391
-
-
7.65
188.0708
L-Tyrosine 13C6
Tyrosine
ME166343
-
-
3.26
188.1006
Glycyl-L-leucine
Gly-Leu
ME166314
92843
-
6.83
189.1236
N-ACETYL-DL-GLUTAMIC ACID
N-Acetylglutamic acid
ME166356
185
-
2.08
190.0708
Tryptophan-2,3,3-D3-NH3
Tryptophan
ME166390
-
-
7.65
191.0889
LL-2,6-DIAMINOHEPTANEDIOATE
2,6-Diaminopimelic acid
ME166334
439283
-
0.89
191.1027
Caffeine-D3
Caffeine
ME166290
13001298
-
7.89
198.1064
N-BOC-L-Tryptophan
Tryptophan
ME166361
83169
-
-
205.0964
Tryptophan
Tryptophan
ME166388
6305
-
7.65
205.0977
Tryptophan-2,3,3-D3
Tryptophan
ME166389
-
-
7.65
208.1158
CITRATE
Citric acid
ME166294
311
-
1.79
215.0163
L-Tryptophan 13C11
Tryptophan
ME166342
-
-
7.65
216.1345
METHYL BETA-D-GALACTOSIDE
Methyl beta-D-galactoside
ME166352
94214
-
1.01
217.0676
Proprionylcarnitine
CAR DC3:0
ME166375
107738
-
6.77
218.1390
3,5-Di-tert-butylbenzaldehyde
-
ME166272
6440942
-
14.28
219.1742
Pantothenic Acid
Pantothenic acid
ME166367
6613
-
6.62
220.1177
Monobutyl phthalate
Monobutylphthalate
ME166354
8575
-
12.40
223.0961
METHYL JASMONATE
Methyl jasmonate
ME166353
5281929
-
11.67
225.1477
CARNOSINE
Carnosine
ME166292
439224
-
0.71
227.1132
DEOXYCYTIDINE
Deoxycytidine
ME166301
13711
-
2.09
228.0968
Leu Pro
Leu-Pro
ME166330
-
-
7.32
229.1541
Ergothioneine
Ergothioneine
ME166308
5351619
-
1.01
231.0977
Isobutyrylcarnitine
CAR 3:0;2Me
ME166321
10177002
-
7.47
232.1543
CYTIDINE
Cytidine
ME166299
6175
-
1.50
244.0922
Isovalerylcarnitine
CAR 4:0;3Me
ME166323
169235
-
8.05
246.1700
PYRIDOXAL 5'-PHOSPHATE
Pyridoxal 5'-phosphate
ME166377
1051
-
1.66
248.0313
DEOXYURIDINE
Deoxyuridine
ME166302
13712
-
4.26
251.0635
Palmitoleic acid
Palmitoleic acid
ME166366
445638
-
13.99
255.2313
Glycerophosphocholine
sn-Glycero-3-phosphocholine
ME166312
71920
-
0.75
258.1096
PEG n5
Pentaethylene glycol
ME166368
62551
-
7.13
261.1302
Acyl-Carnitine(5-OH)
CAR 5:0;OH
ME166278
-
-
6.82
262.1660
URIDINE
Uridine
ME166394
6029
-
2.67
267.0578
ADENOSINE
Adenosine
ME166280
60961
-
5.54
268.1041
INOSINE
Inosine
ME166320
6021
-
6.06
269.0873
Dibutyl phthalate
Dibutyl phthalate
ME166303
3026
-
14.66
279.1583
GUANOSINE
Guanosine
ME166316
6802
-
6.21
284.0983
Glutathione Disulfide
Oxidized glutathione
ME166311
65359
-
3.77
307.0833
N-ACETYLNEURAMINATE
N-Acetylneuraminic acid
ME166359
439197
-
0.78
310.1125
Phe-Phe
Phe-Phe
ME166371
65104
-
8.93
313.1541
CMP
CMP
ME166295
6131
-
0.99
324.0594
URIDINE-5-MONOPHOSPHATE
UMP
ME166395
6030
-
1.13
325.0424
Erucamide
13Z-Docosenamide
ME166309
5365371
-
16.89
338.3420
Dipropyleneglycol dibenzoate
-
ME166306
89272
-
14.58
343.1537
Bis(2-ethylhexyl) phthalate
Bis(2-ethylhexyl)phthalate
ME166287
8343
-
16.56
391.2848
LysoPE (18:1)_R1
LPE 18:1
ME166348
9547071
-
13.63
480.3078
LysoPE (18:1)_R2
LPE 18:1
ME166349
9547071
-
13.48
480.3079
LysoPC (16:1)
LPC 16:1
ME166346
24779461
-
12.68
494.3237
LysoPC (16:0)
LPC 16:0
ME166345
460602
-
13.56
496.3386
Taurocholic acid (TCA)
Taurocholic acid
ME166382
-
-
9.98
498.2846
LysoPE (20:4)
LPE 20:4
ME166350
-
-
12.90
502.2914
LysoPC (18:0)
LPC 18:0
ME166347
-
-
14.66
524.3703
LysoPE (22:4)
LPE 22:4
ME166351
-
-
13.53
530.3254
GLYCINE
Glycine
ME166313
750
-
0.71
76.0394
ALANINE/SARCOSINE
Alanine/Sarcosine
ME166281
-
-
0.71
90.0551
Orthophosphate
Phosphoric acid
ME166365
1061
-
0.72
98.9841
Analysis: Reversed phase NEGATIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
GLYCERIC ACID
Glyceric acid
ME166440
439194
-
0.83
105.0190
URACIL
Uracil
ME166507
1174
-
1.32
111.0196
Proline
Proline
ME166493
614
C16435
0.80
114.0558
Fumaric Acid
Fumaric acid
ME166433
444972
C00122
1.98
115.0036
L-VALINE
Valine
ME166460
6287
-
1.10
116.0714
SUCCINATE
Succinic acid
ME166500
1110
-
2.20
117.0191
THREONINE/HOMOSERINE
Threonine/Homoserine
ME166503
-
-
0.71
118.0509
L-CYSTEINE
Cysteine
ME166449
5862
-
0.77
120.0124
4-HYDROXYBENZALDEHYDE
4-Hydroxybenzaldehyde
ME166405
126
-
8.03
121.0295
SUCCINIC ACID-13C4
Succinic acid
ME166501
16213533
-
2.21
121.0307
NICOTINAMIDE
Niacinamide
ME166487
936
-
1.56
121.0405
TAURINE
Taurine
ME166502
1123
-
0.72
124.0072
4-oxoproline
4-Oxo-proline
ME166408
107541
-
1.72
128.0351
3-METHYL-2-OXOVALERIC ACID
3-Methyl-2-oxovaleric acid
ME166401
47
-
6.70
129.0558
4-METHYL-2-OXO-PENTANOIC ACID_R1
Ketoleucine
ME166406
70
-
7.30
129.0558
4-METHYL-2-OXO-PENTANOIC ACID_R2
Ketoleucine
ME166407
70
-
7.17
129.0558
5-AMINOLEVULINIC ACID
5-Amino-levulinic acid
ME166409
137
-
0.81
130.0509
N-ACETYL-L-ALANINE
N-Acetylalanine
ME166478
88064
-
2.15
130.0509
CREATINE
Creatine
ME166424
586
-
0.89
130.0621
L-ISOLEUCINE_R2
Isoleucine
ME166455
6306
-
2.13
130.0871
L-ISOLEUCINE_R1
Isoleucine
ME166454
6306
-
2.38
130.0873
ASPARAGINE
Asparagine
ME166414
6267
-
0.72
131.0461
ASPARTATE
Aspartic acid
ME166415
83887
-
0.72
132.0300
MALATE
Malic acid
ME166469
92824
-
1.03
133.0140
ADENINE
Adenine
ME166410
190
-
1.47
134.0469
HYPOXANTHINE
Hypoxanthine
ME166443
790
-
1.95
135.0313
Salicylic Acid-D4
Salicylic acid
ME166497
46782907
-
9.95
141.0495
L-GLUTAMINE
Glutamine
ME166451
5961
-
0.72
145.0616
L-GLUTAMIC ACID
Glutamic acid
ME166450
33032
-
0.75
146.0457
L-METHIONINE
Methionine
ME166457
6137
-
1.34
148.0438
GUANINE
Guanine
ME166441
764
-
1.37
150.0406
XANTHINE
Xanthine
ME166511
1188
-
2.39
151.0257
2',4'-DIHYDROXYACETOPHENONE
2',4'-Dihydroxyacetophenone
ME166397
6990
-
8.98
151.0398
3-SULFINO-L-ALANINE
3-Sulfino-alanine
ME166403
1549098
-
0.75
152.0021
L-HISTIDINE
Histidine
ME166452
6274
-
0.71
154.0620
OROTIC ACID
Orotic acid
ME166490
967
-
1.13
155.0099
N-BOC-L-tert-Leucine_R1
-
ME166483
-
-
10.87
156.0663
(S)-DIHYDROOROTATE
4,5-Dihydroorotic acid
ME166396
439216
-
1.32
157.0255
N-BOC-L-Aspartic Acid_R2
Aspartic acid
ME166482
-
-
-
158.0091
3-methyladipic acid
3-Methyladipic acid
ME166402
12292
-
7.86
159.0663
N-METHYL-L-GLUTAMATE_R1
N-Methyl-glutamic acid
ME166488
439377
-
0.90
160.0614
N-METHYL-L-GLUTAMATE_R2
N-Methyl-glutamic acid
ME166489
439377
-
1.00
160.0614
3-HYDROXY-3-METHYLGLUTARATE
3-Hydroxymethylglutaric acid
ME166399
1662
-
2.88
161.0455
PYRIDOXAL
Pyridoxal
ME166494
1050
-
1.84
166.0507
URATE
Uric acid
ME166508
1175
-
1.75
167.0209
PYRIDOXINE
Pyridoxine
ME166495
1054
-
2.86
168.0662
DIHYDROXYACETONE PHOSPHATE
Dihydroxyacetone phosphate
ME166429
668
-
0.75
168.9903
L-ARGININE
Arginine
ME166447
6322
-
0.72
173.1039
N-ACETYL-L-ASPARTIC ACID
N-Acetylaspartic acid
ME166479
65065
-
1.35
174.0407
CYS-GLY
Cys-Gly
ME166425
439498
-
0.91
177.0337
Caffeic Acid
Caffeic acid
ME166419
689043
-
9.30
179.0348
C6H12O6-HEXOSE/KETOSE/INOSITOL
Hexose
ME166418
-
-
0.71
179.0558
L-TYROSINE
Tyrosine
ME166459
6057
-
3.26
180.0663
Mannitol
Mannitol
ME166470
6251
-
0.71
181.0717
L-2-PHOSPHOGLYCERIC ACID
2-Phosphoglyceric acid
ME166446
439278
-
0.76
184.9854
3-Hydroxydecanoic acid
3-Hydroxydecanoic acid
ME166400
26612
-
11.31
187.1338
N-ACETYL-DL-GLUTAMIC ACID_R1
N-Acetylglutamic acid
ME166474
185
-
2.11
188.0562
N-ACETYL-DL-GLUTAMIC ACID_R2
N-Acetylglutamic acid
ME166475
185
-
2.25
188.0562
LL-2,6-DIAMINOHEPTANEDIOATE
2,6-Diaminopimelic acid
ME166456
439283
-
0.82
189.0878
CITRATE
Citric acid
ME166420
311
-
1.82
191.0199
ISOCITRIC ACID
Isocitric acid
ME166445
1198
-
1.10
191.0199
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...
-
ME166428
-
-
0.75
193.0352
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE
Gluconic acid/Gulonolactone
ME166434
-
-
0.73
195.0506
CITRIC ACID-13C6
Citric acid
ME166421
16217547
-
1.82
197.0392
3-tert-Butyladipic acid
Sebacic acid
ME166404
5192
-
9.86
201.1129
Tryptophan
Tryptophan
ME166505
6305
-
7.65
203.0825
BOC-L-Tyrosine_R1
Tyrosine
ME166416
-
-
-
206.0460
L-Tryptophan-13C11
Tryptophan
ME166458
-
-
7.65
214.1192
GLUCOSE/FRUCTOSE_R1
Hexose
ME166435
-
C00293/C01496
0.72
215.0330
GLUCOSE/FRUCTOSE_R2
Hexose
ME166436
5793
-
0.72
217.0295
N-ACETYL-HEXOSAMINE
N-Acetylhexosamine
ME166477
-
-
0.81
220.0820
L-CYSTATHIONINE
Cystathionine
ME166448
439258
-
0.89
221.0597
Monobutyl phthalate
Monobutylphthalate
ME166472
8575
-
11.40
221.0818
DEOXYCYTIDINE
Deoxycytidine
ME166427
13711
-
2.09
226.0830
D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE
Ribose
ME166432
-
-
0.74
229.0120
N-BOC-L-Tryptophan_R1
Tryptophan
ME166485
-
-
-
229.0616
N-BOC-L-tert-Leucine_R2
-
ME166484
-
-
10.87
230.1389
N-BOC-L-Aspartic Acid_R1
Aspartic acid
ME166481
-
-
-
232.0820
Dinoterb (herbicide)
-
ME166430
14994
-
14.30
239.0673
CYTIDINE
Cytidine
ME166426
6175
-
1.50
242.0782
URIDINE
Uridine
ME166509
6029
-
2.72
243.0616
N-ACETYL-D-MANNOSAMINE
N-Acetyl-mannosamine
ME166476
439281
-
0.77
256.0595
INOSINE
Inosine
ME166444
6021
-
6.08
267.0730
Pantetheine
Pantetheine
ME166491
479
-
7.93
277.1229
Linoleic Acid (18:2)
Linoleic acid
ME166453
5280450
-
16.20
279.2331
BOC-L-Tyrosine_R2
Tyrosine
ME166417
-
-
-
280.1181
Guanosine
Guanosine
ME166442
6802
-
6.22
282.0849
N-Acetylaspartylglutamic acid
N-Acetyl-Asp-Glu
ME166473
5255
-
2.92
303.0830
N-BOC-L-Tryptophan_R2
Tryptophan
ME166486
-
-
-
303.1346
Arachidonic Acid (20:4)
Arachidonic acid
ME166413
444899
-
15.95
303.2323
2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE
dCMP
ME166398
13945
-
1.30
306.0486
GLUTATHIONE
Glutathione
ME166437
124886
-
1.50
306.0767
N-ACETYLNEURAMINATE
N-Acetylneuraminic acid
ME166480
439197
-
0.78
308.0980
THYMIDINE 5'-MONOPHOSPHATE
TMP
ME166504
9700
-
3.59
321.0489
CMP_R1
CMP
ME166422
6131
-
1.01
322.0441
CMP_R2
CMP
ME166423
6131
-
1.30
322.0441
URIDINE-5-MONOPHOSPHATE
UMP
ME166510
6030
-
1.15
323.0276
Docosahexaenoic Acid (22:6)
DHA
ME166431
445580
-
15.72
327.2323
ADENOSINE 5'-MONOPHOSPHATE
AMP
ME166411
6083
-
1.49
346.0551
S-(5'-ADENOSYL)-L-HOMOCYSTEINE
S-Adenosylhomocysteine
ME166496
439155
-
4.69
383.1141
S-HEXYL-GLUTATHIONE
S-Hexyl-glutathione
ME166499
97536
-
8.65
390.1684
UDP
UDP
ME166506
6031
C00015
0.92
402.9951
ADP
ADP
ME166412
6022
-
1.05
426.0208
LysoPE (16:0)
LPE 16:0
ME166462
-
-
13.44
452.2789
Plasmenyl-LysoPE (P-18:1)
LPE P-18:1
ME166492
-
-
13.85
462.2999
LysoPE (18:1)_R1
LPE 18:1
ME166464
-
-
13.63
478.2919
LysoPE (18:1)_R2
LPE 18:1
ME166465
-
-
13.52
478.2921
LysoPE (18:0)
LPE 18:0
ME166463
-
-
14.47
480.3075
LysoPE (20:4)_R2
LPE 20:4
ME166467
-
-
12.70
500.2782
LysoPE (20:4)_R1
LPE 20:4
ME166466
-
-
12.89
500.2783
LysoPE (22:6)
LPE 22:6
ME166468
-
-
12.97
524.2772
Mono-(2-Ethylhexyl) Phthalate Dimer
Monoethylhexyl phthalic acid
ME166471
20393
-
13.55
540.3318
LysoPC (18:1)
LPC 18:1
ME166461
-
-
13.60
566.3476
SARCOSINE/BETA-ALANINE
-
ME166498
-
-
0.89
88.0397
Glyceraldehyde
Glyceraldehyde
ME166438
751
C02154
0.75
89.0238
GLYCERALDEHYDE/LACTATE
-
ME166439
-
-
1.19
89.0238
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