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Return to study ST002492 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
2-hydroxyglutarate
2-Hydroxyglutaric acid
ME591398
43
C02630
958
-
cysteine sulfinic acid
3-Sulfino-alanine
ME591401
109
C00606
597
-
3-ureidopropionate
Ureidopropionic acid
ME591331
111
C02642
875
-
5-aminovalerate
5-Aminopentanoic acid
ME591358
138
C00431
2220
-
acetylcholine
Acetylcholine
ME591346
187
C01996
2220
-
agmatine
Agmatine
ME591350
199
C00179
3057
-
beta-alanine
beta-Alanine
ME591282
239
C00099
1905
-
betaine
Betaine
ME591318
247
C00719
1064
-
choline
Choline
ME591341
305
C00114
1961
-
S-methylmethionine
S-Methylmethionine
ME591403
458
C05319
2555
-
4-guanidinobutanoate
4-Guanidinobutanoic acid
ME591349
500
C01035
2320
-
N-carbamoylputrescine
N-Carbamoylputrescine
ME591439
502
C00436
2015
-
2-oxoarginine*
2-Oxoarginine
ME591408
558
C03771
1760
-
cytosine
Cytosine
ME591324
597
C00380
2060
-
sedoheptulose-7-phosphate
Sedoheptulose 7-phosphate
ME591386
616
C05382
540
-
dopamine
Dopamine
ME591345
681
C03758
2385
-
ethanolamine
Ethanolamine
ME591297
700
C00189
1935
-
3-phosphoglycerate
3-Phosphoglyceric acid
ME591271
724
C00597
590
-
glycine
Glycine
ME591287
750
C00037
1375
-
glycerol 3-phosphate
sn-Glycero-3-phosphate
ME591351
754
C0093
580
-
histamine
Histamine
ME591289
774
C00388
3035
-
hydroxymethylpyrimidine
4-Amino-5-hydroxymethyl-2-methylpyrimidine
ME591414
777
C01279
2207
-
imidazole lactate
Imidazolelactic acid
ME591353
793
C05568
2040
-
nicotinamide
Niacinamide
ME591298
936
C00153
1942
-
nicotinate
Nicotinic acid
ME591315
938
C00253
1673
-
phenethylamine
Phenylethylamine
ME591338
1001
C05332
3065
-
phosphocholine
Choline phosphate
ME591283
1014
C00588
700
-
putrescine
Putrescine
ME591266
1045
C00134
3027
-
pyridoxal
Pyridoxal
ME591304
1050
C00250
2343
-
pyridoxamine
Pyridoxamine
ME591316
1052
C00534
2975
-
pyridoxine (Vitamin B6)
Pyridoxine
ME591326
1054
D08454
2442
-
phosphate
Phosphoric acid
ME591302
1061
C00009
576
-
quinolinate
Quinolinic acid
ME591273
1066
C03722
845
-
spermidine
Spermidine
ME591267
1102
C00315
3355
-
spermine
Spermine
ME591308
1103
C00750
3350
-
thiamin (Vitamin B1)
Thiamine
ME591323
1130
DG00125,C00378,D08580
3050
-
tryptamine
Tryptamine
ME591332
1150
C00398
3062
-
xanthine
Xanthine
ME591328
1188
C00385
1032
-
3-methoxytyramine
3-Methoxytyramine
ME591270
1669
C05587
2635
-
carboxyethyl-GABA
N-Carboxyethyl-gamma-aminobutyric acid
ME591413
2572
-
2085
-
serotonin
Serotonin
ME591307
5202
C00780
2550
-
trigonelline (N'-methylnicotinate)
Trigonelline
ME591364
5570
C01004
1388
-
tyramine
Tyramine
ME591336
5610
C00483
2540
-
hydroxyproline
Hydroxyproline
ME591327
5810
C01157
1064
-
cysteine
Cysteine
ME591319
5862
C00097
1475
-
alanine
Alanine
ME591320
5950
C00041
1700
-
serine
Serine
ME591306
5951
C00065
1239
-
aspartate
Aspartic acid
ME591281
5960
C00049
1165
-
glutamine
Glutamine
ME591311
5961
C00064
1291
-
lysine
Lysine
ME591295
5962
C00047,C00739
2850
-
dihydroxyphenylalanine (L-DOPA)
-
ME591335
6047
C00355,D00059
2215
-
tyrosine
Tyrosine
ME591321
6057
C00082
2430
-
AMP
AMP
ME591276
6083
C00020
1013
-
leucine
Leucine
ME591294
6106
C00123
2864
-
CMP
CMP
ME591286
6131
C00055
835
-
methionine
Methionine
ME591296
6137
C00073
2526
-
phenylalanine
Phenylalanine
ME591301
6140
C00079
2878
-
cytidine
Cytidine
ME591322
6175
C00475
2124
-
ornithine
Ornithine
ME591299
6262
C00077
2800
-
asparagine
Asparagine
ME591325
6267
C00152
1225
-
valine
Valine
ME591314
6287
C00183
2479
-
threonine
Threonine
ME591312
6288
C00188
1514
-
tryptophan
Tryptophan
ME591313
6305
C00078
2986
-
isoleucine
Isoleucine
ME591291
6306
C16424,C00407,C06418
2800
-
arginine
Arginine
ME591279
6322
C00062
2825
-
5'- GMP
GMP
ME591288
6804
C00144
800
-
2-dimethylaminoethanol
Dimethylethanolamine
ME591387
7902
C04308
1983
-
citrulline
Citrulline
ME591292
9750
C00327
1520
-
3-formylindole
1H-Indole-3-carboxaldehyde
ME591434
10256
C08493
2736
-
2-pyrrolidinone
2-Pyrrolidinone
ME591363
12025
-
1262
-
methylphosphate
Methanolphosphate
ME591391
13130
-
544
-
2'-deoxyadenosine
Deoxyadenosine
ME591277
13730
C00559
2252
-
nicotinamide ribonucleotide (NMN)
Nicotinamide ribotide
ME591344
14180
C00455
766
-
4-acetamidobutanoate
4-Acetamidobutanoic acid
ME591334
18189
C02946
1350
-
deoxycarnitine
3-Dehydroxycarnitine
ME591389
22620
C01181
2052
-
1-methyladenosine
1-Methyladenosine
ME591340
27476
C02494
2120
-
glutamate
Glutamic acid
ME591310
33032
C00025,C00217
1500
-
S-adenosylmethionine (SAM)
S-Adenosylmethionine
ME591342
34755
C00019
3002
-
adenosine
Adenosine
ME591317
60961
C00212
2169
-
N-acetylserine
N-Acetylserine
ME591395
65249
-
800
-
glutathione, oxidized (GSSG)
Oxidized glutathione
ME591300
65359
D00031,C00127
2667
-
3'-CMP
3'-CMP
ME591269
66535
C05822
920
-
N-acetylarginine
N-Acetylarginine
ME591371
67427
C02562
2245
-
cystine
Cystine
ME591285
67678
C00491
2000
-
beta-guanidinopropanoate
3-Guanidinopropanoic acid
ME591379
67701
C03065
2145
-
glutamate, gamma-methyl ester
Glutamic acid, gamma-methyl ester
ME591365
68662
-
2170
-
methionine sulfone
Methionine sulfone
ME591426
69961
-
1250
-
N-methyl-GABA
4-(Methylamino)butyric acid
ME591410
70703
C15987
2109
-
N-acetylglutamate
N-Acetylglutamic acid
ME591356
70914
C00624
1050
-
glycerophosphorylcholine (GPC)
sn-Glycero-3-phosphocholine
ME591355
71920
C00670
672
-
glucosaminate
Glucosaminic acid
ME591362
73563
C03752
1091
-
N-acetylhistidine
N-Acetylhistidine
ME591372
75619
C02997
2065
-
leucylglycine
Leu-Gly
ME591411
79070
-
2778
-
S-methylcysteine sulfoxide
2-amino-3-methanesulfinylpropanoic acid
ME591409
82142
-
900
-
glycylleucine
Gly-Leu
ME591370
92843
C02155
3059
-
5-methylcytidine
5-Methylcytidine
ME591361
92918
-
2227
-
thioproline
Thioproline
ME591430
93176
-
1250
-
gamma-glutamyltyrosine
gamma-Glutamyltyrosine
ME591333
94340
-
2518
-
4-imidazoleacetate
Imidazoleacetic acid
ME591367
96215
C02835
2055
-
S-allylcysteine
S-Allylcysteine
ME591424
98280
-
2690
-
N-acetylasparagine
N-Acetylasparagine
ME591369
99715
-
785
-
hypotaurine
Hypotaurine
ME591290
107812
C00519
724
-
gamma-glutamylphenylalanine
gamma-Glutamylphenylalanine
ME591360
111299
-
2992
-
N-acetylputrescine
N-Acetylputrescine
ME591275
122356
C02714
2230
-
glycerophosphoethanolamine
sn-Glycero-3-phosphoethanolamine
ME591385
123874
C01233
659
-
gamma-glutamylcysteine
gamma-Glutamylcysteine
ME591330
123938
C00669
2118
-
glutathione, reduced (GSH)
Glutathione
ME591305
124886
D00014,C00051
2000
-
ectoine
Ectoine
ME591388
126041
C06231
1980
-
N-monomethylarginine
Targinine
ME591423
132862
C03884
2845
-
valylglycine
Val-Gly
ME591419
136487
-
2444
-
gamma-glutamylglutamine
gamma-Glutamylglutamine
ME591337
150914
C05283
1430
-
gamma-glutamylleucine
gamma-Glutamylleucine
ME591343
151023
-
2991
-
methionine sulfoxide
Methionine sulfoxide
ME591347
158980
C02989
1272
-
argininate*
Argininic acid
ME591407
160437
-
2150
-
saccharopine
Saccharopine
ME591293
160556
C00449
2530
-
kynurenine
Kynurenine
ME591354
161166
C00328
2739
-
nicotinate ribonucleoside
D-Ribosylnicotinate
ME591376
161233
C05841
1536
-
N6-methyllysine
N(6)-Methyllysine
ME591415
164795
C02728
2831
-
N-acetylglutamine
N-Acetylglutamine
ME591368
182230
C02716
845
-
N6,N6-dimethyllysine
N(6),N(6)-Dimethyl-lysine
ME591437
193344
C05545
2831
-
S-carboxymethyl-L-cysteine
S-Carboxymethyl-cysteine
ME591404
193653
C03727
1490
-
2-aminoheptanoate
2-Aminoheptanoic acid
ME591425
227939
-
3160
-
alanylleucine
Ala-Leu
ME591396
259583
-
3055
-
benzoyl-O-glucose
-
ME591405
314421
-
2218
-
N-acetylproline
N-Acetyl-proline
ME591377
322640
-
1695
-
valylleucine
Val-Leu
ME591412
352039
-
3138
-
5-methylthioadenosine (MTA)
5'-Methylthioadenosine
ME591278
439176
C00170
2752
-
N-alpha-acetylornithine
N-Acetylornithine
ME591357
439232
C00437
2000
-
cysteinylglycine
Cys-Gly
ME591284
439498
C01419
2132
-
nicotinamide riboside
Nicotinamide riboside
ME591374
439924
C03150
2040
-
gamma-glutamylalanine
gamma-Glutamylalanine
ME591394
440103
C03738
1986
-
N6,N6,N6-trimethyllysine
N-6-Trimethyllysine
ME591274
440120
C03793
2825
-
tryptophan betaine
Lenticin
ME591390
442106
C09213
2673
-
homoserine lactone
Homoserine lactone
ME591352
445963
C19777
1980
-
N-methylproline
N-Methyl-proline
ME591397
643474
-
1335
-
trans-urocanate
Urocanic acid
ME591309
736715
C00785
2285
-
glycylvaline
Gly-Val
ME591359
2724807
-
2734
-
N-methylleucine
-
ME591384
2777993
-
2787
-
5-hydroxylysine
5-Hydroxylysine
ME591348
3032849
C16741
2790
-
cysteine-glutathione disulfide
S-Glutathionyl-cysteine
ME591381
3080690
R00900
2465
-
glycerophosphoserine*
sn-Glycero-3-phosphoserine
ME591431
3081457
-
577
-
histidine betaine (hercynine)*
Hercynine
ME591421
3083620
-
2094
-
phosphothreonine
-
ME591399
3246323
C12147
605
-
gamma-glutamyltryptophan
gamma-Glutamyltryptophan
ME591373
3989307
-
2975
-
3-amino-2-piperidone
3-Amino-2-piperidone
ME591435
5200225
-
2065
-
valylglutamine
Val-Gln
ME591418
5253209
-
2295
-
feruloylputrescine
Subaphylline
ME591428
5281796
C10497
2862
-
ergothioneine
Ergothioneine
ME591402
5351619
C05570
850
-
N,N-dimethylalanine
N,N-Dimethylalanine
ME591436
5488191
-
1370
-
phenylalanylalanine
Phe-Ala
ME591417
5488196
-
2909
-
5-methylthioribose
5-Methylthioribose
ME591400
6419710
-
790
-
phenylalanylglycine
Phe-Gly
ME591416
6992304
-
2898
-
gamma-glutamylmethionine
gamma-Glutamylmethionine
ME591375
7009567
-
2640
-
gamma-glutamylvaline
gamma-Glutamylvaline
ME591366
7015683
-
2700
-
gamma-glutamylhistidine
gamma-Glutamylhistidine
ME591339
7017195
-
2740
-
nicotianamine
(R,S,S)-Nicotianamine
ME591420
9882882
C05324
1800
-
procyanidin B1
Procyanidin B1
ME591378
11250133
-
1600
-
N-acetylmethionine sulfoxide
N-Acetylmethionine sulfoxide
ME591427
11902949
-
880
-
oxindolylalanine
Oxyindolylalanine
ME591440
20977764
-
2756
-
gamma-glutamylisoleucine*
gamma-Glutamylisoleucine
ME591382
22885096
-
2940
-
N-acetyl-1-methylhistidine*
N-Acetyl-3-methylhistidine
ME591422
53859791
-
2100
-
ascorbate (Vitamin C)
Vitamin C
ME591280
54670067
C00072,D00018
770
-
guanine
Guanine
ME591272
135398634
C00242
2032
-
1-methyladenine
1-Methyladenine
ME591268
135398646
C02216
2133
-
N2,N2-dimethylguanosine
N2,N2-Dimethylguanosine
ME591380
135501639
-
2210
-
3-S-cysteinyl-2-methylpropanoate*
S-(2-Carboxypropyl)cysteine
ME591438
-
-
2344
-
deoxymugineic acid
-
ME591393
-
-
1036
-
dimethylarginine (ADMA + SDMA)
Dimethylarginine
ME591392
-
C21189,C03626
2850
-
glutamine_degradant*
-
ME591383
-
-
1900
-
(N(1) + N(8))-acetylspermidine
Asparagine
ME591432
-
C00612,C01029
3080
-
N-acetylglucosamine/N-acetylgalactosamine
N-Acetylhexosamine
ME591429
-
C01074
715
-
N,N,N-trimethyl-alanylproline betaine (TMAP)
N,N,N-Trimethyl-alanylproline betaine
ME591433
-
-
2470
-
pipecolate
Pipecolic acid
ME591329
-
-
2200
-
proline
Proline
ME591303
-
C00148,C000763
1603
-
S-methylcysteine
Methylcysteine
ME591406
-
-
1955
-
Analysis: Reversed phase POSITIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
sphinganine
Sphinganine
ME591470
3126
C00836
1413
-
palmitoyl ethanolamide
Palmitoyl-EA
ME591474
4671
C16512
1643
-
oleanolate
Oleanolic acid
ME591493
10494
C17148
1644
-
heme
Heme
ME591484
26945
C00032
1124
-
alpha-tocopherol
alpha-Tocopherol
ME591473
86472
C02477
2522
-
delta-tocopherol
delta-Tocopherol
ME591480
92094
C14151
2259
-
phytosphingosine
Phytosphingosine
ME591472
122121
C12144
1367
-
palmitoylcholine
Palmitoylcholine
ME591505
151731
-
1482
-
5-Hydroxy-6,7,4'-trimethoxyflavone
-
ME591494
161271
-
1200
-
campesterol
Campesterol
ME591483
173183
C01789
2873
-
beta-sitosterol
Sitosterol
ME591479
222284
C01753
3054
-
pheophorbide A
Pheophorbide a
ME591486
253193
C18021
1562
-
luteolin
Luteolin
ME591488
5280445
C01514
735
-
stigmasterol
Stigmasterol
ME591478
5280794
C05442
2875
-
genistein
Genistein
ME591481
5280961
C06563
800
-
beta-cryptoxanthin
Cryptoxanthin
ME591489
5281235
C08591
2560
-
1,2-dilinolenoyl-galactosylglycerol (18:3/18:3)*
MGDG 18:3/0:0/18:3
ME591513
5282287
C13871
2046
-
alpha-tocotrienol
alpha-Tocotrienol
ME591490
5282347
C14153
1986
-
gamma-tocotrienol
gamma-Tocotrienol
ME591491
5282349
C14155
1918
-
linolenoyl ethanolamide
Linolenoyl-EA
ME591529
5283449
-
1488
-
1-palmitoyl-2-oleoyl-GPA (16:0/18:1)
PA 16:0/18:1
ME591475
5283523
C13889
3293
-
phytonadione (Vitamin K1)
Phylloquinone
ME591471
5284607
C02059
2932
-
glycitein
Glycitein
ME591482
5317750
C14536
700
-
1-palmitoyl-GPA (16:0)
LPA 16:0/0:0
ME591485
6419701
C04036
1625
-
sphingadienine
Sphingadienine
ME591521
6449795
-
1350
-
1,2-dilinoleoyl-galactosylglycerol (18:2/18:2)*
-
ME591515
6535011
-
2415
-
1,2-dilinolenoyl-GPA (18:3/18:3)*
PA 18:3/18:3
ME591504
9547161
-
2100
-
1-palmitoyl-2-linoleoyl-GPA (16:0/18:2)*
PA 16:0/18:2*
ME591496
9547167
-
2820
-
1-linolenoyl-digalactosylglycerol (18:3)*
DGMG 18:3/0:0*
ME591518
10349562
-
1399
-
N-palmitoyl-phytosphingosine (t18:0/16:0)
Cer 18:0;O3/16:0
ME591527
10506988
-
2632
-
1-linolenoyl-galactosylglycerol (18:3)*
MGMG 18:3/0:0*
ME591517
11497202
-
1455
-
dehydrophytosphingosine*
Dehydrophytosphingosine
ME591531
14757418
-
1302
-
1,2-dilinoleoyl-GPA (18:2/18:2)*
PA 18:2/18:2
ME591497
46891867
-
2530
-
1-linolenoyl-GPA (18:3)*
LPA 18:3/0:0*
ME591498
50990923
-
1477
-
1-palmitoyl-2-linoleoyl-GPG (16:0/18:2)
PG 16:0/18:2
ME591476
52927246
-
2730
-
1-linoleoyl-2-linolenoyl-GPA (18:2/18:3)*
PA 18:2/18:3*
ME591499
52928943
-
2300
-
1-oleoyl-2-linoleoyl-GPA (18:1/18:2)*
PA 18:1/18:2*
ME591501
52929548
C00416
2800
-
1-palmitoyl-2-linolenoyl-GPA (16:0/18:3)*
PA 16:0/18:3*
ME591500
52929561
-
2526
-
1,2-dilinolenoyl-digalactosylglycerol (18:3/18:3)
DGDG 18:3/18:3
ME591507
53480666
-
1941
-
linoleoylcholine*
alpha-Linoleoylcholine
ME591522
53481656
-
1388
-
oleoylcholine
Oleoylcholine
ME591506
59040790
-
1449
-
1-palmitoyl-2-oleoyl-GPG (16:0/18:1)
PG 16:0/18:1
ME591477
70789105
-
3206
-
pheophytin A
Pheophytin a
ME591487
135398712
C05797
3176
-
stigmastadienone
Spinasterone
ME591530
249915307
-
2688
-
1,2-dilinoleoyl-digalactosylglycerol (18:2/18:2)*
-
ME591510
-
-
2256
-
13-HODE + 9-HODE
HODE
ME591492
-
C14767,C14762
1386
-
1-linolenoyl-2-hexadecatrienoyl-digalactosylglycer...
DGDG 16:3_18:3
ME591516
-
-
1820
-
1-linolenoyl-2-hexadecatrienoyl-galactosylglycerol...
MGDG 16:3_18:3
ME591508
-
-
1911
-
1-linoleoyl-2-linolenoyl-digalactosylglycerol (18:...
DGDG 18:2_18:3
ME591509
-
-
2073
-
1-linoleoyl-2-linolenoyl-galactosylglycerol (18:2/...
MGDG 18:2_18:3
ME591514
-
-
2209
-
1-palmitoleoyl-2-linolenoyl-GPG (16:1/18:3)*
PG 16:1/18:3*
ME591502
-
-
2400
-
1-palmitoyl-2-linolenoyl-digalactosylglycerol (16:...
DGDG 16:0_18:3
ME591512
-
-
2278
-
1-palmitoyl-2-linolenoyl-galactosylglycerol (16:0/...
MGDG 16:0_18:3
ME591520
-
-
2455
-
1-palmitoyl-2-linoleoyl-digalactosylglycerol (16:0...
DGDG 16:0_18:2
ME591511
-
-
2498
-
1-palmitoyl-2-linoleoyl-galactosylglycerol (16:0/1...
MGDG 16:0_18:2
ME591519
-
-
2731
-
1-stearoyl-2-linoleoyl-GPG (18:0/18:2)*
PG 18:0/18:2
ME591503
-
-
3208
-
2-linolenoyl-digalactosylglycerol (18:3)*
DGMG 0:0/18:3*
ME591528
-
-
1374
-
2-linolenoyl-galactosylglycerol (18:3)*
MGMG 0:0/18:3*
ME591526
-
-
1432
-
carotene diol (1)
Carotene diol
ME591523
-
-
1720
-
carotene diol (2)
Carotene diol
ME591524
-
-
1904
-
carotene diol (3)
Carotene diol
ME591525
-
-
1948
-
gamma-tocopherol/beta-tocopherol
beta-tocopherol
ME591495
-
C14152,C02483
2384
-
Analysis: Reversed phase NEGATIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
3,4-dihydroxybenzoate
Protocatechuic acid
ME591582
72
C00230
729
-
3-phenylpropionate (hydrocinnamate)
Hydrocinnamic acid
ME591576
107
C05629
2860
-
4-hydroxybenzoate
4-Hydroxybenzoic acid
ME591589
135
C00156
820
-
butyrate/isobutyrate (4:0)
Butyric acid
ME591569
264
C00246
1062
-
citrate
Citric acid
ME591566
311
C00158
582
-
hydroquinone beta-D-glucopyranoside
Arbutin
ME591631
346
C06186
1520
-
caprylate (8:0)
Caprylic acid
ME591557
379
C06423
4362
-
glycerol
Glycerol
ME591571
753
C00116
758
-
indoleacetate
Indoleacetic acid
ME591597
802
C00954
2200
-
inositol hexakisphosphate
Inositol hexakisphosphate
ME591549
890
C01204
527
-
naringenin
Naringenin
ME591593
932
C00509
3437
-
oxaloacetate
Oxaloacetic acid
ME591550
970
C00036
575
-
oxalate (ethanedioate)
Oxalic acid
ME591588
971
C00209
603
-
4-hydroxyphenylpyruvate
4-Hydroxyphenylpyruvic acid
ME591568
979
C01179
1690
-
phosphopantetheine
Pantetheine 4'-phosphate
ME591581
987
C01134
1597
-
phenylpyruvate
Phenylpyruvic acid
ME591545
997
C00166
2515
-
phosphoethanolamine (PE)
Phosphoethanolamine
ME591560
1015
C00346
638
-
pyruvate
Pyruvic acid
ME591552
1060
C00022
732.4
-
thymine
Thymine
ME591554
1135
C00178
1654
-
gentisate
Gentisic acid
ME591583
3469
C00628
1459.8
-
kynurenate
Kynurenic acid
ME591540
3845
C01717
2224
-
phenyllactate (PLA)
Phenyllactic acid
ME591587
3848
C05607
2208
-
xanthurenate
Xanthurenic acid
ME591577
5699
C02470
1476
-
NAD+
NAD
ME591572
5892
C00006
1434
-
inosine
Inosine
ME591547
6021
C00294
1602.1
-
uridine
Uridine
ME591551
6029
C00299
1457.6
-
histidine
Histidine
ME591546
6274
C00135
755.9
-
pantothenate (Vitamin B5)
Pantothenic acid
ME591559
6613
C00864
1498.7
-
heptanoate (7:0)
Heptylic acid
ME591555
8094
C17714
3670
-
vanillate
Vanillic acid
ME591619
8468
C06672
1100
-
caproate (6:0)
Caproic acid
ME591556
8892
C01585
2713.7
-
catechin
Catechin
ME591573
9064
C06562,D00200
2429
-
3-(4-hydroxyphenyl)lactate (HPLA)
4-Hydroxyphenyllactic acid
ME591544
9378
C03672
1379
-
tyrosol
Tyrosol
ME591646
10393
C06044
2716
-
3-(4-hydroxyphenyl)propionate
Desaminotyrosine
ME591638
10394
C01744
1670
-
hexadecanedioate (C16)
Hexadecanedioic acid
ME591617
10459
C19615
4615
-
raffinose
Raffinose
ME591553
10542
C00492
978
-
syringic acid
Syringic acid
ME591628
10742
C10833
1450
-
coixol
-
ME591694
10772
-
3619
-
dihydroferulate
Dihydroferulic acid
ME591645
14340
-
1928
-
furaneol
Furaneol
ME591633
19309
-
2431
-
dodecadienoate (12:2)*
Dodecadienoic acid
ME591689
25480
-
5146
-
3-hydroxydecanoate
3-Hydroxydecanoic acid
ME591596
26612
-
4634.7
-
3-hydroxyoctanoate
3-Hydroxyoctanoic acid
ME591586
26613
C20793
3446
-
xanthosine
Xanthosine
ME591580
64959
C01762
1075
-
N-acetylvaline
N-Acetylvaline
ME591564
66789
-
1704
-
N-acetyltyrosine
N-Acetyltyrosine
ME591599
68310
-
1680
-
indole-3-carboxylate
Indole-3-carboxylic acid
ME591630
69867
C19837
1710
-
octadecanedioate (C18)
Octadecanedioic acid
ME591618
70095
-
5043
-
N-acetylleucine
N-Acetylleucine
ME591562
70912
C02710
2400
-
epicatechin
Epicatechin
ME591574
72276
C09728,C09727
2868
-
pinoresinol
Pinoresinol
ME591647
73399
C05366
4290
-
3-indoleglyoxylic acid
3-Indoleglyoxylic acid
ME591682
73863
-
2140
-
N-acetylphenylalanine
N-Acetylphenylalanine
ME591606
74839
C03519
2597
-
3-hydroxytyrosol
-
ME591561
82755
-
2248
-
1-stearoyl-GPA (18:0)
LPA 18:0/0:0
ME591622
89567
-
5829
-
2-aminoadipate
alpha-Aminoadipic acid
ME591548
92136
C00956
639.2
-
N6-acetyllysine
N6-Acetyllysine
ME591626
92832
C02727
1059
-
indolelactate
Indolelactic acid
ME591584
92904
C02043
2286
-
2'-AMP
Adenosine 2'-phosphate
ME591625
94136
C00946
1497.7
-
5,6-dihydrouridine
5,6-Dihydrouridine
ME591611
94312
-
1119
-
2'-O-methyluridine
2'-O-Methyluridine
ME591670
102212
-
1831
-
daidzin
Daidzin
ME591603
107971
C10216
3217
-
ethyl beta-glucopyranoside
Ethyl glucoside
ME591683
121667
-
1519
-
soyasaponin I
Soyasaponin I
ME591649
122097
C08983
5163
-
dihydrokaempferol
Aromadendrin
ME591627
122850
C00974
2510
-
3-hydroxyhexanoate
3S-Hydroxyhexanoic acid
ME591659
151492
-
1725
-
salidroside
4-Hydroxyphenyl-2-ethylglucopyranoside
ME591654
159278
C06046
2534
-
N6-carbamoylthreonyladenosine
N6-Carbamoyl-L-threonyladenosine
ME591610
161466
-
2164
-
2-hydroxy-3-methylvalerate
2-Hydroxy-3-methyl-pentanoic acid
ME591615
164623
-
1800
-
N6-succinyladenosine
Succinyladenosine
ME591621
165243
-
940
-
3-(3-amino-3-carboxypropyl)uridine*
3-(3-amino-3-carboxypropyl)uridine
ME591612
171198
-
1369
-
glycitin
Glycitin
ME591602
187808
C16195
3255
-
N-acetylisoleucine
N-Acetylisoleucine
ME591607
306109
-
2325
-
S-adenosylhomocysteine (SAH)
S-Adenosylhomocysteine
ME591543
439155
C00021
1832.4
-
pantetheine
Pantetheine
ME591614
439322
C00831
2765
-
soyasaponin II
Soyasaponin II
ME591650
443614
C12081
5175
-
5-methyluridine (ribothymidine)
Ribothymidine
ME591613
445408
-
1778.1
-
ferulate
trans-Ferulic acid
ME591616
445858
C01494
1755
-
N-acetylmethionine
N-Acetylmethionine
ME591563
448580
C02712
1787
-
O-sulfo-L-tyrosine
Sulfotyrosine
ME591653
514186
-
990
-
4-hydroxycinnamate
cis-p-Coumaric acid
ME591624
637542
C00811
1457
-
sinapate
Sinapic acid
ME591590
637775
C00482
1973
-
FMN
FMN
ME591579
643976
C00061
2390
-
caffeate
Caffeic acid
ME591592
689043
C01197
1165
-
cis-urocanate
Urocanic acid
ME591644
1549103
-
1200
-
6-oxopiperidine-2-carboxylate
6-oxopiperidine-2-carboxylic acid
ME591652
3014237
-
965
-
3-hydroxysebacate
3-Hydroxysebacic acid
ME591600
3017884
-
1282
-
2-oxindole-3-acetate
2-Oxindole-3-acetate
ME591642
3080590
-
2076
-
1-palmitoyl-GPG (16:0)*
LPG 16:0/0:0
ME591656
3300276
-
5570
-
1,1-kestotetraose
-
ME591639
3707011
-
1381
-
salicylate-glucoside
Salicin
ME591634
4596190
-
1643
-
sulfate*
Sulfate
ME591635
5152822
C00059
616
-
2-hydroxyarachidate*
2-Hydroxyeicosanoic acid
ME591678
5225199
-
5990
-
coniferin
Coniferin
ME591648
5280372
C00761
2607
-
apigenin
Apigenin
ME591594
5280443
C01477
3845
-
linoleate (18:2n6)
Linoleic acid
ME591542
5280450
C01595
5535
-
rutin
Rutin
ME591575
5280805
C05625
2770
-
coumaryl alcohol glucoside (1)
-
ME591696
5280847
C05855
2409
-
jasmonic acid
Jasmonic acid
ME591620
5281166
C08491
3530
-
daidzein
Daidzein
ME591604
5281708
C10208
3566
-
cis-4-decenoate (10:1n6)*
4Z-Decenoic acid
ME591637
5282726
-
4890
-
docosadienoate (22:2n6)
13Z,16Z-Docosadienoic acid
ME591601
5282807
C16533
6034
-
oleoyl ethanolamide
Oleoyl-EA
ME591567
5283454
-
6450
-
pantoate
(R)-Pantoic acid
ME591636
5289105
C00522
1143
-
tetradecadienoate (14:2)*
Tetradecadienoic acid
ME591681
5312409
-
5292
-
2-hydroxynervonate*
Hydroxynervonic acid
ME591676
5312783
-
6345
-
1-linoleoyl-digalactosylglycerol (18:2)*
-
ME591668
5317594
-
5820
-
1-linoleoyl-galactosylglycerol (18:2)*
-
ME591666
5320254
-
5966
-
tribuloside
-
ME591632
5320686
C17140
3933
-
20-hydroxyecdysone
20-Hydroxyecdysone
ME591598
5459840
C02633
4021
-
1-oleoylglycerophosphate (18:1)
-
ME591623
5497152
-
5615
-
dihomolinoleate (20:2n6)
11Z,14Z-Eicosadienoic acid
ME591570
6439848
C16525
5730
-
indoleacetylaspartate
-
ME591643
6921620
-
1685
-
octadecenedioate (C18:1-DC)
Octadecenedioic acid
ME591679
9543674
-
4875
-
feruloylquinate (5)
-
ME591701
9799386
C02572
2655
-
9,10-DiHOME
9,10-DiHOME
ME591541
9966640
C14828
5180
-
feruloylquinate (3)
-
ME591699
10133609
-
2341
-
12,13-DiHOME
12,13-DiHOME
ME591539
10236635
C14829
5137
-
1-palmitoyl-galactosylglycerol (16:0)*
1-Palmitoyl-galactosylglycerol
ME591667
10413348
-
6161
-
hexadecadienoate (16:2n6)
7Z,10Z-Hexadecadienoic acid
ME591665
13932172
-
5398
-
phenylacetylaspartate
-
ME591693
13958181
-
1441
-
galactosylglycerol
Galactosylglycerol
ME591640
16048618
C05401
795
-
soyasaponin III
Soyasaponin III
ME591651
21607811
C19865
5176
-
coumaroylquinate (4)
-
ME591674
40466964
-
1982
-
1-carboxyethylphenylalanine
1-Carboxyethylphenylalanine
ME591684
59100900
-
2844
-
hexadecatrienoate (16:3n3)
7,10,13-Hexadecatrienoic acid
ME591664
91820460
-
5330
-
gentisic acid-5-glucoside
Gentisic acid 5-glucoside
ME591660
101339724
-
1434
-
1-carboxyethylisoleucine
1-Carboxyethylisoleucine
ME591688
-
-
2628
-
1-carboxyethylleucine
1-Carboxyethylleucine
ME591687
-
-
2663
-
1-carboxyethyltyrosine
1-Carboxyethyltyrosine
ME591685
-
-
1846
-
1-carboxyethylvaline
1-Carboxyethylvaline
ME591686
-
-
2008
-
1-kestose
1-Kestose
ME591595
-
C03661
1054
-
1-linoleoyl-GPA (18:2)*
LPA 18:2/0:0
ME591662
-
-
5483
-
1-linoleoyl-GPG (18:2)*
LPG 18:2/0:0
ME591663
-
-
5516
-
1-oleoyl-GPG (18:1)*
LPG 18:1/0:0
ME591655
-
-
5610
-
1-oleoyl-sulfoquinovopyranosyl-glycerol (18:1)*
SQMG 18:1
ME591692
-
-
5580
-
1-palmitoyl-digalactosylglycerol (16:0)*
-
ME591669
-
-
5979
-
1-palmitoyl-sulfoquinovopyranosyl-glycerol (16:0)*
SQMG 16:0
ME591677
-
-
5543
-
2-methylcitrate/homocitrate
Homocitric acid
ME591661
-
C01251
575
-
2-palmitoyl-digalactosylglycerol (16:0)*
DGMG 0:0/16:0*
ME591691
-
-
5890
-
2-palmitoyl-galactosylglycerol (16:0)*
-
ME591690
-
-
6060
-
2-palmitoyl-GPG (16:0)*
LPG 0:0/16:0*
ME591657
-
-
5530
-
3-methyl-2-oxovalerate
3-Methyl-2-oxovaleric acid
ME591578
-
C00671,C06008,C03465
2064.2
-
5-oxoproline
Pyroglutamic acid
ME591558
-
C01879,C02237
738.5
-
abscisate
Abscisic acid
ME591591
-
C06082,C11060
3170
-
aconitate [cis or trans]
cis-Aconitic acid
ME591609
-
C02341,C004174
580
-
alpha-hydroxyisocaproate
2-Hydroxyisocaproic acid
ME591585
-
C03264
1840
-
coumaroylquinate (1)
-
ME591671
-
C10441
2480
-
coumaroylquinate (2)
-
ME591672
-
-
2345
-
coumaroylquinate (3)
-
ME591673
-
-
2152
-
coumaroylquinate (5)
-
ME591675
-
-
1934
-
digalactosylglycerol*
Galactosylglycerol
ME591641
-
-
781
-
erucate (22:1n9)
cis-Erucic acid
ME591565
-
C08316
6355.6
-
feruloylquinate (1)
-
ME591697
-
-
2166
-
feruloylquinate (2)
-
ME591698
-
-
2229
-
feruloylquinate (4)
3-O-Feruloylquinic acid
ME591700
-
-
2546
-
Isobar: hexose diphosphates
Fructose 1,6-bisphosphate
ME591629
-
C05378,C00354,C01231
551
-
linolenate (18:3n3 or 3n6)
Octadecatrienoic acid
ME591608
-
C06426,C06427
5450
-
methyl glucopyranoside (alpha + beta)
Methyl glucose
ME591658
-
-
1070
-
N-acetyltryptophan
N-Acetyl-tryptophan
ME591605
-
C03137
2630
-
octadecadienedioate (C18:2-DC)*
Octadecanedioic acid
ME591680
-
-
4676
-
syringin
Syringin
ME591695
-
C01533
2754
-
Analysis: HILIC NEGATIVE ION MODE
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
tartronate (hydroxymalonate)
Hydroxypropanedioic acid
ME591860
45
C02287
3700
-
alpha-ketoglutaramate*
2-Keto-glutaramic acid
ME591886
48
C00940
1916
-
3-methyl-2-oxobutyrate
Ketoisovaleric acid
ME591864
49
C00141
911
-
alpha-ketoglutarate
2-Oxoglutaric acid
ME591806
51
C00026
2700
-
2-isopropylmalate
2-Isopropylmalic acid
ME591855
77
C02504
2605
-
allantoic acid
Allantoic acid
ME591811
203
C00499
2960
-
salicylate
Salicylic acid
ME591826
338
C00805
802
-
malate
Malic acid
ME591822
525
C00497,C00149,C00711
3343.1
-
lactate
Lactic acid
ME591825
612
C00186
1469
-
dihydroorotate
4,5-Dihydroorotic acid
ME591835
648
C00337
1910
-
2,3-dihydroxyisovalerate
2,3-Dihydroxyisovaleric acid
ME591887
677
C04039
1050
-
glycolate (hydroxyacetate)
Glycolic acid
ME591810
757
C00160
1790.4
-
malonate
Malonic acid
ME591828
867
C00383
3447
-
myo-inositol
Myo-inositol
ME591820
892
C00137
3506.3
-
orotate
Orotic acid
ME591823
967
C00295
1638.1
-
phosphoenolpyruvate (PEP)
Phosphoenolpyruvic acid
ME591824
1005
C00074
4212
-
citramalate
Citramalic acid
ME591865
1081
C00815
3201
-
succinate
Succinic acid
ME591812
1110
C00042
3149
-
uracil
Uracil
ME591829
1174
C00106
1089.7
-
ribose
Ribose
ME591834
5779
C00121
1508.2
-
glucose
Glucose
ME591827
5793
C00031
2342
-
glucose 6-phosphate
Glucose 6-phosphate
ME591815
5958
C00092
4537
-
sucrose
Sucrose
ME591836
5988
C00089
3092
-
UMP
UMP
ME591832
6030
C00105
4150
-
quinate
Quinic acid
ME591856
6508
C00296
2432.9
-
pyridoxate
4-Pyridoxic acid
ME591869
6723
C00847
846
-
guanosine
Guanosine
ME591842
6802
C00387
2051.9
-
ribitol
Ribitol
ME591854
6912
C00532,C01904,C00474,C00379
1789.6
-
pentose acid*
Valeric acid
ME591908
7991
C00803
2180
-
UDP-glucose
UDP-glucose
ME591841
8629
C00029
3950
-
shikimate
Shikimic acid
ME591850
8742
C00493
2725
-
2,6-dihydroxybenzoic acid
2,6-Dihydroxybenzoic acid
ME591906
9338
-
729
-
methylsuccinate
Methylsuccinic acid
ME591846
10349
-
2800
-
4-hydroxybutyrate (GHB)
4-Hydroxybutyric acid
ME591875
10413
C00989
1765
-
galactitol (dulcitol)
Galactitol
ME591838
11850
C01697
2360
-
tricarballylate
1,2,3-Propanetricarboxylic acid
ME591847
14925
C19806
4200
-
UDP-galactose
UDP-galactose
ME591852
18068
C00052
4000
-
glucarate (saccharate)
Glucaric acid
ME591839
33037
C00818
3850
-
N-acetylaspartate (NAA)
N-Acetylaspartic acid
ME591858
65065
C01042
3143
-
arabinose
Arabinose
ME591831
66308
C00216
1804.5
-
2,4,6-trihydroxybenzoate
2,4,6-Trihydroxybenzoic acid
ME591880
66520
-
781
-
glucoheptose
-
ME591862
76599
-
2573
-
N-acetylalanine
N-Acetylalanine
ME591843
88064
C02847
1564.8
-
orotidine
Orotidine
ME591874
92751
-
2250
-
N2-acetyllysine
N(2)-Acetyllysine
ME591881
92907
C12989
3372.6
-
isocitric lactone
Isocitric acid lactone
ME591899
98259
-
2970
-
alpha-hydroxyisovalerate
2-Hydroxy-3-methylbutyric acid
ME591872
99823
-
1052
-
uridine 3'-monophosphate (3'-UMP)
3'-UMP
ME591807
101543
C01368
3800
-
cysteine s-sulfate
Cysteine-S-sulfate
ME591859
115015
C05824
2273
-
3-deoxyoctulosonate
-
ME591848
119228
C01187
2706.7
-
galactose 1-phosphate
Galactose 1-phosphate
ME591853
123912
C00446
4552
-
2-hydroxysebacate
2-Hydroxy-decanedioic acid
ME591905
128458
-
2358
-
xylose
Xylose
ME591830
135191
C00181
1727
-
3-hydroxyadipate
3-Hydroxy-adipic acid
ME591892
151913
-
3131
-
gulonate*
Gulonic acid
ME591876
152304
C00800
2750
-
glycerophosphoinositol*
sn-Glycero-3-phosphoinositol
ME591878
167572
-
3850
-
2,4-dihydroxybutyrate
2,4-Dihydroxybutanoic acid
ME591884
192742
-
1793
-
2-hydroxybehenate
2-Hydroxy behenic acid
ME591903
193484
-
722
-
2-hydroxyadipate
2-Hydroxyadipic acid
ME591871
193530
C02360
3000
-
erythritol
Erythritol
ME591861
222285
C00503
1491
-
2,3-dihydroxy-2-methylbutyrate
2,3-Dihydroxy-2-methylbutanoic acid
ME591901
301941
-
1318
-
N-acetylglucosamine 6-phosphate
N-Acetyl-glucosamine 6-phosphate
ME591845
439219
C00357
4114
-
galactinol
Galactinol
ME591863
439451
C01235
4656
-
3-dehydroshikimate
3-Dehydroshikimate
ME591879
439774
C02637
1962
-
inositol 1-phosphate (I1P)
Inositol 3-phosphate
ME591821
440194
C01177
4785
-
dehydroascorbate
Dehydroascorbic acid
ME591816
440667
C05422
1130
-
glucosamine-6-phosphate
Glucosamine 6-phosphate
ME591814
440997
C00352
4521.5
-
maleate
Maleic acid
ME591857
444266
C01384
2640
-
fumarate
Fumaric acid
ME591817
444972
C00122
3084
-
3-methylglutaconate
3E-Methylglutaconic acid
ME591888
1551553
-
2700
-
fructose
Fructose
ME591833
2723872
C00095
2065
-
erythronate*
Erythronic acid
ME591873
2781043
-
2186
-
mannonate*
Mannonic acid
ME591891
3246006
-
2736
-
linoleoyl ethanolamide
Linoleoyl-EA
ME591898
5283446
-
756
-
isocitrate
Isocitric acid
ME591844
5318532
C00451
4400
-
sedoheptulose
Glucoheptulose
ME591889
5459879
C02076
2255
-
ribonate
Ribonic acid
ME591866
5460677
C01685
2425
-
SQDG (18:3/16:0)
SQDG 16:0_18:3
ME591902
6450969
-
742
-
N-delta-acetylornithine
N(5)-Acetyl-ornithine
ME591893
9920500
C00437
2719.9
-
3-hydroxyisobutyrate
3-Hydroxyisobutyric acid
ME591808
11966314
C01188,C06001
1619
-
2R,3R-dihydroxybutyrate
4-Deoxyerythronic acid
ME591885
13120901
-
1543
-
3-hydroxysuberate
3-Hydroxysuberic acid
ME591870
22328017
-
3000
-
glycerophosphoglycerol
sn-Glycero-3-phosphoglycerol
ME591877
54575349
C03274
2430
-
protocatechuic acid-3-glucoside
-
ME591894
274340078
-
2674
-
3-hydroxy-3-methylglutarate
3-Hydroxymethylglutaric acid
ME591809
-
C03761
2850
-
3-hydroxybutyrate (BHBA)
3-Hydroxybutyric acid
ME591813
-
C03197,C01089
1480
-
3-methylglutarate/2-methylglutarate
Methylglutaric acid
ME591900
-
-
2832
-
allantoin
Allantoin
ME591837
-
C02350,C02348,C01551
1672
-
arabitol/xylitol
Arabitol
ME591897
-
C00542,C01904,C00379
1932.4
-
arabonate/xylonate
Arabinonic acid/Xylonic acid
ME591895
-
C00502,C05411
2700
-
chiro-inositol
1D-chiro-Inositol
ME591883
-
C19891
3191.2
-
galactonate
Galactonic acid
ME591868
-
C15930,C00880
3085
-
gluconate
Gluconic acid
ME591818
-
C00257
2922
-
glucuronate
Glucuronic acid
ME591849
-
C16245
3233.3
-
glutarate (C5-DC)
Glutaric acid
ME591819
-
C00489
2900
-
glycerate
Glyceric acid
ME591840
-
C00258
2070.4
-
lyxonate
D-Lyxonic acid
ME591904
-
-
2350
-
mannitol/sorbitol
Sorbitol
ME591882
-
C00392,C00794
2320
-
melilotoside (1)
-
ME591907
-
-
2161
-
ribulose/xylulose
Xylulose
ME591896
-
-
1400
-
tartarate
Tartaric acid
ME591851
-
C00552,C00898,C02107
3500
-
threonate
Threonic acid
ME591867
-
C01620
2384
-
UDP-N-acetylglucosamine/galactosamine
UDP-N-acetylhexosamine
ME591890
-
C00203,C00043
3665
-
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