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Return to study ST001897 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
ETHYL 3-INDOLEACETATE (IORA)
Ethyl 3-indoleacetate
ME435816
-
-
10.021
204.10242
Pesticide3_Cycluron_C11H22N2O_3-Cyclooctyl-1,1-dim...
-
ME435817
-
-
10.255
199.18069
(2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-meth...
-
ME435818
-
-
10.298
253.10516
columbianetin
-
ME435819
-
-
10.485
247.09406
(2S)-2-((1S)-1-Hydroxypentyl)-4-methoxy-2,3-dihydr...
-
ME435820
-
-
10.547
215.12822
SPERMINE (IORA)
Spermine
ME435642
-
C00750
1.055
203.22342
Gabapentin
Gabapentin
ME435740
-
D00332
10.623
172.13342
1,4-Cyclohexanedione
-
ME435714
-
C08063
10.634
113.05997
Trimethylamine N-oxide
Trimethylamine N-oxide
ME435662
-
C01104
10.755
76.07593
delta-Undecalactone
-
ME435821
-
-
10.796
185.15367
Neocuproine
-
ME435822
-
-
10.82
209.11508
N,N-Dimethyldodecylamine N-oxide
N,N-Dimethyldodecylamine N-oxide
ME435823
-
-
10.873
230.24773
N-Butylbenzenesulfonamide
-
ME435824
-
-
10.881
214.08969
SPHINGANINE (IORA)
Sphinganine
ME435647
-
C00836
10.958
302.30566
DEET
N,N-Diethyl-m-toluamide
ME435726
-
C10935
10.987
192.13855
trans-Ferulic acid
trans-Ferulic acid
ME435668
-
C01494
10.994
177.05479
PALMITOYLCARNITINE (IORA)
CAR 16:0
ME435687
-
C02990
11.019
400.34143
Triphenylphosphine oxid
-
ME435825
-
-
11.022
279.09351
delta-Decalactone
-
ME435826
-
-
11.033
171.13811
NCGC00384951-01!2-(6-hydroxy-6-methylheptyl)-2H-fu...
-
ME435827
-
-
11.139
195.13814
(2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl...
-
ME435828
-
-
11.151
217.14354
Thymol
Thymol
ME435722
-
C09908
11.168
151.11195
Anileridine
-
ME435741
-
D02941
11.169
353.22986
gamma-Decalactone
-
ME435829
-
-
11.181
171.13811
C10H8O3; PlaSMA ID-436
-
ME435830
-
-
11.188
177.05479
Dihydrojasmone
Dihydrojasmone
ME435831
-
-
11.206
167.1433
C13H18O; PlaSMA ID-565
-
ME435832
-
-
11.207
191.14328
Sulfamethazine
Sulfamethazine
ME435738
-
C19530
11.209
279.09351
5-AMINOPENTANOATE (IORA)
5-Aminopentanoic acid
ME435627
-
C00431
1.123
118.08657
CocamidoprpylBetaine
-
ME435833
-
-
11.244
343.29523
SPERMIDINE (IORA)
Spermidine
ME435612
-
C00315
1.126
146.1655
gamma-Dodecalactone
gamma-Dodecalactone
ME435834
-
-
11.262
199.1694
PRI_303.1340_15.8
-
ME435835
-
-
11.274
303.13812
NCGC00380112-01!2-(6-hydroxy-6-methyloctyl)-2H-fur...
-
ME435836
-
-
11.289
209.15364
Curcumenol
-
ME435735
-
C16942
11.345
235.16956
Loliolide
Loliolide
ME435837
-
-
11.399
197.11751
Benzyl butyl phthalate
Benzyl butyl phthalate
ME435731
-
C14211
11.422
313.14331
NCGC00095801-05!7-hydroxychromen-2-one
Umbelliferone
ME435719
-
C09315
11.462
163.039
angoletin
-
ME435838
-
-
11.463
301.14114
2-[(1S,2S,4aR,8aS)-1-hydroxy-4a-methyl-8-methylide...
-
ME435839
-
-
11.464
251.16437
RETINOATE (IORA)
Retinoic acid
ME435643
-
C00777
11.465
301.21619
(3S)-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7...
-
ME435840
-
-
11.473
321.2399
Tri(butoxyethyl) phosphate
Tri(butoxyethyl)phosphate
ME435732
-
C14446
11.48
399.25064
8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octan...
-
ME435841
-
-
11.562
293.20911
1,3-DIAMINOPROPANE (IORA)
1,3-Diaminopropane
ME435655
-
C00986
1.182
75.09198
Pentadecanoyl Ethanolamide
Pentadecanoyl-EA
ME435842
-
-
11.892
286.27405
2-Myristoylglycerol
-
ME435843
-
-
11.998
303.2536
SORBOSE (IORA)
Sorbose
ME435602
-
C00247
1.202
91.03938
CADAVERINE (IORA)
Cadaverine
ME435670
-
C01672
1.21
103.12325
PHOSPHONOACETATE (IORA)
Acetylphosphate
ME435702
-
C05682
1.213
140.99593
LPC 16:0
LPC 16:0
ME435844
-
-
12.142
496.33887
2-Mercapto benzimidazole
-
ME435742
-
-
1.234
151.04543
DErySphingosine
Sphingosine
ME435614
-
C00319
12.399
300.29031
3-METHYLHISTAMINE (IORA)
3-Methylhistamine
ME435743
-
-
1.244
126.10289
Oleamide
Oleamide
ME435845
-
-
12.566
282.27917
HISTAMINE (IORA)
Histamine
ME435624
-
C00388
1.257
112.08721
4-Methylpyrimidine
4-Methylpyrimidine
ME435744
-
-
1.258
95.06068
Ceratodictyol
-
ME435846
-
-
12.608
331.28445
PUTRESCINE (IORA)
Putrescine
ME435589
-
C00134
1.261
89.10773
C21H36O4; PlaSMA ID-1954
-
ME435847
-
-
12.611
353.26639
Pyrrolidine
Pyrrolidine
ME435745
-
-
1.263
72.08111
LYSINE (IORA)
Lysine
ME435574
-
C00047
1.291
147.11304
PIPECOLATE (IORA)
Pipecolic acid
ME435625
-
C00408
1.292
130.08667
(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trie...
-
ME435848
-
-
13.009
334.31064
Proline betaine
Proline betaine
ME435723
-
C10172
1.318
144.10204
HISTIDINE (IORA)
Histidine
ME435590
-
C00135
1.324
156.0768
Di(2-ethylhexyl)phthalate (DEHP)
-
ME435849
-
-
13.258
391.28403
1-Monostearin
MG 18:0/0:0/0:0
ME435850
-
-
13.426
359.31552
AGMATINE SULFATE (IORA)
-
ME435598
-
C00179
1.345
131.12949
L-beta-Homolysine
-
ME435746
-
-
1.345
161.1286
2-[(1S)-1-hydroxyethyl]-1H-quinazolin-4-one
-
ME435747
-
-
1.364
191.07698
Harmol
-
ME435748
-
-
1.367
199.08455
L-Tryptophan
Tryptophan
ME435581
-
C00078
1.37
205.09271
N,N,N-TRIMETHYLLYSINE (IORA)
N-6-Trimethyllysine
ME435695
-
C03793
1.382
189.1601
7-Oxocholesterol
7-Oxo-cholesterol
ME435851
-
-
14.242
401.34073
Erucamide
13Z-Docosenamide
ME435852
-
-
14.243
338.34171
4-Methyl-5-thiazoleethanol
5-(2-Hydroxyethyl)-4-methylthiazole
ME435696
-
C04294
1.438
144.04797
2,6-Xylidine
2,6-Dimethylaniline
ME435727
-
C11004
14.387
122.0967
ARGININE (IORA)
Arginine
ME435577
-
C00062
1.439
175.11917
Choline
Choline
ME435587
-
C00114
1.439
104.1072
1-Methylnicotinamide
1-Methyl nicotinamide
ME435686
-
C02918
1.449
137.07115
N8-Acetylspermidine
N8-Acetylspermidine
ME435658
-
C01029
1.449
188.17607
Triethanolamine
Triethanolamine
ME435707
-
C06771
1.453
150.11275
DIHYDROXYFUMARATE (IORA)
(E)-2,3-Dihydroxybut-2-enedioic acid
ME435654
-
C00975
14.556
149.01231
DIETHANOLAMINE (IORA)
Diethanolamine
ME435708
-
C06772
1.458
106.08658
L-CARNITINE (IORA)
Carnitine
ME435613
-
C00318
1.463
162.11279
SERINE (IORA)
Serine
ME435579
-
C00065
1.465
106.05009
Urocanic acid
Urocanic acid
ME435645
-
C00785
14.748
139.05489
N4-Acetylsulfamethoxazole
N-Acetylsulfamethoxazole
ME435730
-
C13061
1.475
296.06659
DEOXYCARNITINE (IORA)
3-Dehydroxycarnitine
ME435663
-
C01181
1.478
146.12901
1,3 Cyclohexanedione
Cyclohexane-1,3-dione
ME435660
-
C01066
14.78
113.05998
AMINOISOBUTANOATE (IORA)
3-Aminoisobutanoic acid
ME435698
-
C05145
1.481
104.071
Paracetamol
Acetaminophen
ME435709
-
C06804
14.83
152.07085
DEOXYURIDINE-MONOPHOSPHATE (IORA)
dUMP
ME435620
-
C00365
14.862
155.02956
N-ACETYLSERINE (IORA)
N-Acetylserine
ME435749
-
-
1.491
148.06065
O-PHOSPHOSERINE (IORA)
Phosphoserine
ME435657
-
C01005
1.494
186.01665
HOMOSERINE (IORA)
Homoserine
ME435606
-
C00263
1.5
120.06582
METHYL 4-AMINOBUTYRATE (IORA)
Methyl 4-aminobutanoate
ME435618
-
C00334
1.5
118.0866
PHOSPHORYLCHOLINE (IORA)
Choline phosphate
ME435633
-
C00588
1.502
184.07362
GLUTAMINE (IORA)
Glutamine
ME435578
-
C00064
1.504
147.07666
N,N-DIMETHYL-ARGININE (IORA)
Dimethylarginine
ME435690
-
C03626
1.506
203.15074
sn-Glycero-3-phosphocholine
sn-Glycero-3-phosphocholine
ME435638
-
C00670
1.512
258.11041
OXOPROLINE (IORA)
Pyroglutamic acid
ME435673
-
C01879
1.514
130.05026
N-ACETYLASPARAGINE (IORA)
N-Acetylasparagine
ME435750
-
-
1.515
88.03961
ASPARTATE (IORA)
Aspartic acid
ME435734
-
C16433
1.516
134.04482
CITRULLINE (IORA)
Citrulline
ME435615
-
C00327
1.516
176.10307
Taurine
Taurine
ME435601
-
C00245
1.516
126.02217
1-AMINOCYCLOPROPANECARBOXYLATE (IORA)
1-Aminocyclopropanecarboxylic acid
ME435664
-
C01234
1.52
102.05519
GLUCOSAMINE (IORA)
Glucosamine
ME435616
-
C00329
1.523
180.08705
Pyridine
Pyridine
ME435641
-
C00747
1.525
80.04982
2-AMINOPHENOL (IORA)
2-Aminophenol
ME435675
-
C01987
1.533
110.06036
Alanine
Alanine
ME435751
-
-
1.538
90.05535
3-Hydroxypyridine
3-Hydroxypyridine
ME435752
-
-
1.548
96.04472
Urea
Urea
ME435582
-
C00086
1.549
61.03988
CREATINE (IORA)
Creatine
ME435611
-
C00300
1.553
132.0771
4-Hydroxybenzotriazole
-
ME435753
-
-
1.558
136.04832
CYSTEINE (IORA)
Cysteine
ME435584
-
C00097
1.563
122.02722
3-Hydroxyanthranilic acid
3-Hydroxyanthranilic acid
ME435636
-
C00632
1.566
154.05878
TRIGONELLINE (IORA)
Trigonelline
ME435656
-
C01004
1.573
138.05528
THIAMINE MONOPHOSPHATE (IORA)
Thiamine monophosphate
ME435661
-
C01081
1.581
173.04243
CYS-GLY (IORA)
Cys-Gly
ME435665
-
C01419
1.588
179.0484
Levamisole
Levamisole
ME435711
-
C07070
1.588
205.08206
NICOTINAMIDE (IORA)
Niacinamide
ME435595
-
C00153
1.624
123.05556
AMINOADIPATE (IORA)
Aminoadipic acid
ME435653
-
C00956
1.63
162.07652
D-Ala-D-ala
D-Alanyl-D-Alanine
ME435754
-
-
1.644
161.09239
N-ALPHA-ACETYLLYSINE (IORA)
N(2)-Acetyllysine
ME435729
-
C12989
1.65
189.12379
gamma-Glutamylglutamine
gamma-Glutamylglutamine
ME435755
-
-
1.664
276.11963
N-ACETYLPUTRESCINE (IORA)
N-Acetylputrescine
ME435684
-
C02714
1.683
131.11821
Ergothioneine
Ergothioneine
ME435756
-
-
1.688
230.09592
Thiazolidine-4-carboxylic acid
-
ME435757
-
-
1.695
134.02733
Cyclohexanamine
Cyclohexylamine
ME435632
-
C00571
1.707
100.1124
CYTIDINE MONOPHOSPHATE (IORA)
CMP
ME435576
-
C00055
1.716
324.05951
N-alpha-Acetyl-L-ornithine
N-Acetylornithine
ME435628
-
C00437
1.718
175.10797
5-Aminovaleric acid betaine
N,N,N-trimethyl-5-aminovalerate
ME435758
-
-
1.727
160.13348
N-Acetylneuraminic acid
N-Acetylneuraminic acid
ME435759
-
-
1.747
310.11337
Diuron
Diuron
ME435736
-
C18428
1.756
233.02715
N-Acetylhistamine
N-Acetylhistamine
ME435697
-
C05135
1.758
154.09778
CYTIDINE (IORA)
Cytidine
ME435629
-
C00475
1.767
244.09326
CYTOSINE (IORA)
Cytosine
ME435621
-
C00380
1.767
112.05092
ADENINE (IORA)
Adenine
ME435593
-
C00147
1.771
136.06216
N-Acetylarginine
N-Acetylarginine
ME435760
-
-
1.797
217.12979
GUANINE (IORA)
Guanine
ME435600
-
C00242
1.814
152.05701
D-Mannose-6-phosphate
Mannose 6-phosphate
ME435607
-
C00275
1.826
261.03723
Glycerophosphate(2)
sn-Glycero-3-phosphate
ME435583
-
C00093
1.827
173.02106
Phosphocholine
Choline phosphate
ME435634
-
C00588
1.829
184.07362
4-GUANIDINOBUTANOATE (IORA)
4-Guanidinobutanoic acid
ME435659
-
C01035
1.837
146.09273
O-ACETYLCARNITINE (IORA)
CAR 2:0
ME435681
-
C02571
1.842
204.12355
ASCORBATE (IORA)
Vitamin C
ME435580
-
C00072
1.854
177.03961
DL-Pipecolinic acid
Pipecolic acid
ME435761
-
-
1.898
130.08647
N-METHYL-L-GLUTAMATE
N-Methyl-glutamic acid
ME435762
-
-
1.901
162.07654
PYRIDOXAL (IORA)
Pyridoxal
ME435603
-
C00250
1.923
168.06592
4-Hydroxymandelonitrile
4-Hydroxymandelonitrile
ME435763
-
-
1.926
150.05527
DEOXYCYTIDINE (IORA)
Deoxycytidine
ME435650
-
C00881
1.93
228.0981
UROCANATE (IORA)
Urocanic acid
ME435644
-
C00785
1.931
139.05048
Valine
Valine
ME435764
-
-
1.934
118.08657
NICOTINATE (IORA)
Nicotinic acid
ME435604
-
C00253
1.935
124.03967
N-epsilon-Acetyllysine
N6-Acetyllysine
ME435765
-
-
1.939
189.12379
DEOXYGUANOSINE-MONOPHOSPHATE (IORA)
dGMP
ME435619
-
C00362
1.953
348.0708
3-UREIDOPROPIONATE
Ureidopropionic acid
ME435682
-
C02642
1.957
133.06096
3-Methylcytidine
3-Methylcytidine
ME435766
-
-
1.96
258.10876
5-Methylcytosine
5-Methylcytosine
ME435677
-
C02376
1.96
126.06641
DIHYDROURACIL (IORA)
Dihydrouracil
ME435626
-
C00429
1.962
115.05051
BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE (IORA)
NAD+
ME435569
-
C00003
1.967
332.56161
Nicotine
Nicotine
ME435640
-
C00745
1.97
163.12338
1-METHYLADENOSINE (IORA)
1-Methyladenosine
ME435678
-
C02494
1.98
282.12018
3-METHYLADENINE (IORA)
3-Methyladenine
ME435651
-
C00913
1.98
150.07745
Glycine
Glycine
ME435573
-
C00037
2.015
76.03961
URACIL (IORA)
Uracil
ME435585
-
C00106
2.018
113.03481
2-HYDROXYPYRIDINE (IORA)
2-Hydroxypyridine
ME435679
-
C02502
2.068
96.04471
25-HYDROXYCHOLESTEROL (IORA)
25-Hydroxycholesterol
ME435733
-
C15519
2.126
202.18025
Cysteinylglycine
Cys-Gly
ME435666
-
C01419
2.13
179.04872
Glutathione (reduced)
Glutathione
ME435767
-
-
2.131
308.09143
N,N-Dimethylformamide
N,N-Dimethylformamide
ME435689
-
C03134
2.135
74.06034
Norvaline betaine
-
ME435768
-
-
2.175
160.14465
Methioninesulfoxide
Methionine sulfoxide
ME435769
-
-
2.186
166.05356
2-Methylbenzothiazole
-
ME435770
-
-
2.188
150.03876
Methionine
Methionine
ME435771
-
-
2.192
150.05847
Phthalic anhydride
-
ME435772
-
-
2.194
149.02353
SALSOLINOL (IORA)
Salsolinol
ME435720
-
C09642
2.241
180.10228
HYPOXANTHINE (IORA)
Hypoxanthine
ME435605
-
C00262
2.247
137.04596
Maleamic acid
Maleamate
ME435773
-
-
2.294
116.03453
Vinyl Carbamate
-
ME435774
-
-
2.296
88.03961
N-Acetyl-DL-aspartic acid
-
ME435775
-
-
2.298
176.05573
Aspartic acid
Aspartic acid
ME435575
-
C00049
2.299
134.04503
Erythrose
Erythrose
ME435671
-
C01796
2.308
121.03994
Glycine-Betaine
Betaine
ME435639
-
C00719
2.355
118.08657
5-Hydroxyindoleacetic acid
5-Hydroxyindoleacetic acid
ME435700
-
C05635
2.454
192.06923
S-ADENOSYLHOMOCYSTEINE (IORA)
S-Adenosylhomocysteine
ME435571
-
C00021
2.467
193.06853
1-Hexylamine
Hexylamine
ME435716
-
C08306
2.483
102.12811
S-Carboxymethylcysteine
S-Carboxymethyl-cysteine
ME435692
-
C03727
2.525
180.03256
XANTHINE (IORA)
Xanthine
ME435622
-
C00385
2.545
153.04091
Isoleucylserine
Ile-Ser
ME435776
-
-
2.55
219.13416
L-5-Oxoproline
Pyroglutamic acid
ME435674
-
C01879
2.584
130.05005
4-PYRIDOXATE (IORA)
4-Pyridoxic acid
ME435648
-
C00847
2.598
184.05855
URIDINE 5'-DIPHOSPHATE (IORA)
UDP
ME435570
-
C00015
2.6
203.00826
PROPENOIC ACID
Propenoic acid
ME435630
-
C00511
2.606
73.02872
Uracil
Uracil
ME435586
-
C00106
2.607
113.03482
URIDINE (IORA)
Uridine
ME435610
-
C00299
2.607
245.07713
Aniline
Aniline
ME435608
-
C00292
2.614
94.06538
GUANOSINE MONOPHOSPHATE (IORA)
GMP
ME435592
-
C00144
2.66
364.06485
1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone
-
ME435724
-
C10702
2.69
205.11833
Epigallocatechin
Epigallocatechin
ME435777
-
-
2.703
307.08389
N-Acetyl-DL-glutamic acid
N-Acetylglutamic acid
ME435778
-
-
2.707
190.0713
Imidacloprid-urea
-
ME435779
-
-
2.708
212.05324
3-HYDROXYMETHYLGLUTARATE (IORA)
3-Hydroxymethylglutaric acid
ME435694
-
C03761
2.726
163.06161
Proline
Proline
ME435780
-
-
2.733
116.07093
N,N-Acetylhistidine
N-Acetylhistidine
ME435688
-
C02997
2.752
198.09514
TYROSINE (IORA)
Tyrosine
ME435669
-
C01536
2.785
182.08144
Benzoic acid
Benzoic acid
ME435599
-
C00180
2.789
123.0444
2-Phenylacetamide
2-Phenylacetamide
ME435680
-
C02505
2.79
136.076
Coumaric acid
cis-p-Coumaric acid
ME435781
-
-
2.791
147.04436
L-Glutamic acid
Glutamic acid
ME435572
-
C00025
2.896
148.06064
N-Acetyl-Asp-Glu
N-Acetyl-Asp-Glu
ME435782
-
-
2.902
305.09857
Propionylcarnitine
CAR 3:0
ME435783
-
-
2.903
218.13911
5-VALEROLACTONE (IORA)
5-Valerolactone
ME435676
-
C02240
2.936
101.06001
Adenine
Adenine
ME435594
-
C00147
2.969
136.06195
DEOXYGUANOSINE (IORA)
Deoxyguanosine
ME435617
-
C00330
2.971
268.10452
Dopamine
Dopamine
ME435693
-
C03758
2.989
154.08392
2-Methylpyrrolidine
2-Methyl pyrrolidine
ME435784
-
-
3.052
86.09679
D-Alloisoleucine
-
ME435785
-
-
3.052
132.10214
3-HYDROXYANTHRANILATE (IORA)
3-Hydroxyanthranilic acid
ME435637
-
C00632
3.063
154.05005
Sulfadiazine
-
ME435712
-
C07658
3.08
251.06396
2,5-DIHYDROXYBENZOATE (IORA)
Gentisic acid
ME435635
-
C00628
3.206
155.02985
Isoleucine
Isoleucine
ME435786
-
-
3.247
132.10214
GUANOSINE (IORA)
Guanosine
ME435623
-
C00387
3.287
284.09897
INOSINE (IORA)
Inosine
ME435609
-
C00294
3.287
269.0885
3-Acetylindole
-
ME435787
-
-
3.291
160.07614
Creatinine
Creatinine
ME435646
-
C00791
3.377
114.06654
3-METHOXYTYRAMINE (IORA)
3-Methoxytyramine
ME435699
-
C05587
3.424
168.10217
Anabasamine
Anabasamine
ME435788
-
-
3.497
254.16145
L-Histidine
Histidine
ME435591
-
C00135
3.537
156.08437
1,4-Cyclohexanedicarboxylic acid
-
ME435789
-
-
3.575
173.07878
Etidronate
Etidronic acid
ME435713
-
C07736
3.618
206.98033
Ritalinic acid
Ritalinic acid
ME435790
-
-
3.763
220.13342
C9H14N; PlaSMA ID-119
-
ME435791
-
-
3.86
136.11243
(-)-Eburnamonine
-
ME435792
-
-
3.904
295.18817
N-ACETYLPROLINE (IORA)
N-Acetyl-proline
ME435793
-
-
3.964
158.08134
5-Hydroxy-3-indoleacetic acid
5-Hydroxyindoleacetic acid
ME435701
-
C05635
4.003
192.06601
KYNURENINE
Kynurenine
ME435794
-
-
4.012
209.09236
Thymine
Thymine
ME435597
-
C00178
4.234
127.05041
Benzamide
Benzamide
ME435721
-
C09815
4.291
122.05797
N-Methyl-2-pyrrolidone
N-Methylpyrrolidin-2-one
ME435728
-
C11118
4.295
100.07598
N,N-Dimethylaniline
N,N-Dimethylaniline
ME435685
-
C02846
4.295
122.09669
Phenylalanine
Phenylalanine
ME435795
-
-
4.44
166.08658
Indoline
Indoline
ME435796
-
-
4.441
120.081
Atrazine-desethyl
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine
ME435705
-
C06559
4.443
188.06841
Butyryl carnitine (isomer of 920)
CAR 4:0
ME435797
-
-
4.468
232.15474
N,N-Diethyl-4-hydroxybenzamide
-
ME435798
-
-
4.62
194.11771
Atrazine
-
ME435704
-
C06551
4.621
216.09973
Serylleucine
Ser-Leu
ME435799
-
-
4.781
219.13416
o-Anisic acid
-
ME435800
-
-
4.911
153.05235
Pantothenate
Pantothenic acid
ME435649
-
C00864
4.911
220.11807
3,5-Dimethoxycinnamic acid
-
ME435801
-
-
4.96
209.07857
Ala-Leu
Ala-Leu
ME435802
-
-
5.013
203.13947
Threonylleucine (isomer of 809, 926)
Thr-Leu
ME435803
-
-
5.074
233.14986
Gly-Leu
Gly-Leu
ME435804
-
-
5.109
189.12346
HYDROQUINONE
Hydroquinone
ME435631
-
C00530
5.241
111.0443
Isoleucylaspartate
Ile-Asp
ME435805
-
-
5.287
247.12949
Indole-3-carbinol
Indole-3-carbinol
ME435806
-
-
5.364
130.06537
5'-S-Methylthioadenosine
5'-Methylthioadenosine
ME435596
-
C00170
5.726
298.0968
BIOTIN
Biotin
ME435588
-
C00120
5.783
245.09978
Indoleacetic acid
Indoleacetic acid
ME435652
-
C00954
5.785
176.07422
Desethyl atrazine
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine
ME435706
-
C06559
5.836
188.07083
Tryptophan
Tryptophan
ME435807
-
-
5.837
205.09743
valeramide
Pentanamide
ME435672
-
C01842
5.901
102.09171
3`-Aminoacetophenone
-
ME435808
-
-
6.163
136.07367
Hexaethylene glycol
Hexaethylene glycol
ME435809
-
-
6.36
283.17538
Norharman
beta-Carboline
ME435739
-
C20157
6.674
169.08377
Chlortoluron
-
ME435737
-
C18817
7.194
213.07365
Ketamine
Ketamine
ME435810
-
-
7.616
238.09952
Harmaline
Harmaline
ME435811
-
-
7.895
215.12567
Harman
Harman
ME435717
-
C09209
7.96
183.09209
2',4'-DIHYDROXYACETOPHENONE (IORA)
2',4'-Dihydroxyacetophenone
ME435691
-
C03663
8.037
153.05489
Harmine
Harmine
ME435703
-
C06538
8.152
213.10995
5-hydroxy-6,7-dimethoxyflavone
-
ME435812
-
-
8.31
299.09647
OCP_239.0946_17.0
-
ME435813
-
-
8.518
239.08899
13-methoxy-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]...
-
ME435814
-
-
8.519
251.08907
Pyrenocin A putative
-
ME435815
-
-
8.673
209.07857
Coniferyl aldehyde
Coniferyl aldehyde
ME435683
-
C02666
9.272
179.07057
(4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-ph...
Scoparone
ME435718
-
C09311
9.477
207.06306
SEBACATE (IORA)
Sebacic acid
ME435715
-
C08277
9.529
203.12784
Paeonol
Paeonol
ME435725
-
C10712
9.586
167.07054
Carbamazepine
Carbamazepine
ME435710
-
C06868
9.716
237.11026
Tacrine
-
ME435667
-
C01453
9.95
199.13092
Analysis: Reversed phase NEGATIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
4-HYDROXYBENZALDEHYDE
4-Hydroxybenzaldehyde
ME435881
-
C00633
10.34
121.02428
Azelaic acid
Azelaic acid
ME435877
-
C08261
10.599
187.08942
Salicylic acid
Salicylic acid
ME435892
-
C00805
10.753
137.01849
METHIONINE SULFOXIMINE (IORA)
Methionine sulfoximine
ME435874
-
C03510
1.48
179.04857
Glutamine
Glutamine
ME435885
-
C00064
1.482
145.05574
O-Phosphoethanolamine
Phosphoethanolamine
ME435891
-
C00346
1.486
140.00583
Taurine
Taurine
ME435893
-
C00245
1.495
124.00192
Threonine
Threonine
ME435894
-
C00188
1.495
118.04585
UREIDOPROPIONATE (IORA)
Ureidopropionic acid
ME435872
-
C02642
1.497
131.04036
Aspartate
Aspartic acid
ME435882
-
C00049
1.519
132.02455
L-Glutamic acid
Glutamic acid
ME435888
-
C00025
1.524
146.03943
OXOPROLINE (IORA)
Pyroglutamic acid
ME435870
-
C01879
1.531
128.0298
DL-3-Aminoisobutyric acid
3-Aminoisobutanoic acid
ME435883
-
C02356
1.533
102.05167
Glucose
Glucose
ME435884
-
C00031
1.543
179.04851
Gluconate
Gluconic acid
ME435897
-
C00257
1.567
195.0425
OROTATE (IORA)
Orotic acid
ME435860
-
C00295
1.567
155.00737
Creatine
Creatine
ME435861
-
C00300
1.568
130.05667
MALEATE (IORA)
Maleic acid
ME435869
-
C01384
1.57
115.00999
DIHYDROOROTATE (IORA)
4,5-Dihydroorotic acid
ME435862
-
C00337
1.584
157.02994
2-Aminoadipic acid
alpha-Aminoadipic acid
ME435878
-
C00956
1.628
160.05479
HydroxyButyric acid
Hydroxybutyric acid
ME435876
-
C05984
1.63
103.03561
GLYCERATE
Glyceric acid
ME435886
-
C00258
1.701
105.01485
Itaconic acid (Not validated)
Itaconic acid
ME435864
-
C00490
1.708
129.01378
Phenylphosphoric acid
Phenyl phosphate
ME435873
-
C02734
1.708
173.00182
DOPA
DOPA
ME435896
-
C00355
1.714
196.0659
UROCANATE (IORA)
Urocanic acid
ME435866
-
C00785
1.885
137.02965
FUMARATE (IORA)
Fumaric acid
ME435856
-
C00122
1.963
114.99886
Glycerophosphate(2)
sn-Glycero-3-phosphate
ME435855
-
C00093
1.979
170.99908
Lactic acid
Lactic acid
ME435858
-
C00256
2.221
89.02062
HYPOXANTHINE (IORA)
Hypoxanthine
ME435859
-
C00262
2.247
135.02551
N-ACETYLALANINE (IORA)
N-Acetylalanine
ME435889
-
-
2.294
130.04533
N-Acetylaspartate
N-Acetylaspartic acid
ME435890
-
C01042
2.298
174.03329
2-METHYLMALEATE (IORA)
Citraconic acid
ME435871
-
C02226
2.331
129.01378
Xanthine
Xanthine
ME435863
-
C00385
2.544
151.01955
L-5-Oxoproline
Pyroglutamic acid
ME435887
-
C01879
2.583
128.0298
Phosphoric acid
Phosphoric acid
ME435853
-
C00009
2.585
96.96552
SUCCINIC ACID
Succinic acid
ME435854
-
C00042
2.919
117.01439
ADENINE
Adenine
ME435857
-
C00147
2.977
134.0414
Meglutol
3-Hydroxymethylglutaric acid
ME435875
-
C03761
3.279
161.03854
2-Hydroxyisobutyric acid
2-Hydroxyisobutyric acid
ME435880
-
C05984
3.614
103.03564
D-PANTOTHENIC ACID
Pantothenic acid
ME435867
-
C00864
4.915
218.09381
TRYPTOPHAN
Tryptophan
ME435895
-
C00078
5.84
203.0742
3-HYDROXYBENZOATE (IORA)
3-Hydroxybenzoic acid
ME435865
-
C00587
6.101
137.01849
2-Hydroxybenzaldehyde
2-Hydroxybenzaldehyde
ME435879
-
C06202
7.406
121.02428
4-Nitrophenol
4-Nitrophenol
ME435868
-
C00870
9.752
138.01387
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