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Analysis: HILIC POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID
PubChem
Compound_ID
Kegg Id Retention
time/index
m/z ratio
1,7-Dimethyluric acid1,7-Dimethyluric acidME367011--3.46197.0667
1-Carboxymethylmetronidazole1-CarboxymethylmetronidazoleME367004--5.86186.0492
1-Methyladenosine1-MethyladenosineME367005--7.55282.1191
1-Methylguanine1-MethylguanineME367009--5.13166.0721
1-Methyl nicotinamide1-Methyl nicotinamideME366954--8.11137.0708
2-Aminobenzoic acid2-Aminobenzoic acidME366931--1.75138.0548
2-Methylguanosine2-MethylguanosineME367006--4.90298.1140
2'-O-Methyladenosine2'-O-MethyladenosineME367012--4.47282.1197
3-Amino-isobutanoic acid3-Amino-isobutanoic acidME366925--7.67104.0706
3-Dehydroxycarnitine3-DehydroxycarnitineME367013--8.72146.1176
3-Guanidinopropanoic acid3-Guanidinopropanoic acidME367026--7.37132.0767
3-Hydroxyanthranilic acid3-Hydroxyanthranilic acidME366934--1.82154.0497
3-Methylhistidine3-MethylhistidineME367007--9.85170.0922
4-Acetamidobutanoic acid4-Acetamidobutanoic acidME367015--3.36146.0810
4-Hydroxy-3-methylacetophenone4-Hydroxy-3-methylacetophenoneME367014--1.65151.0751
5-Acetylamino-6-amino-3-methyluracil5-Acetylamino-6-amino-3-methyluracilME367018--2.13199.0826
5-Hydroxyindoleacetic acid5-Hydroxyindoleacetic acidME366924--1.86192.0652
5-Hydroxylysine5-HydroxylysineME367019--9.22163.1074
5-Methylcytidine5-MethylcytidineME367016--5.88258.1085
5-Methylcytosine5-MethylcytosineME367017--6.16126.0662
6,8-Dihydroxypurine6,8-DihydroxypurineME367020--4.14153.0405
7-Methylguanine7-MethylguanineME367021--5.62166.0721
AcetaminophenAcetaminophenME367022--1.88152.0706
AcetylcholineAcetylcholineME366941--8.06146.1173
AdenosineAdenosineME366946--4.85268.1035
AdrenochromeAdrenochromeME367023--9.53180.0655
AgmatineAgmatineME367024--9.09131.1291
Ala-AlaAla-AlaME367031--7.78161.0918
AlanineAlanineME366902--7.6890.0555
AllantoinAllantoinME366930--3.40159.0513
alpha-Hydroxymetoprololalpha-HydroxymetoprololME367079--6.72284.1850
alpha-N-Phenylacetylglutaminealpha-N-PhenylacetylglutamineME367088--4.48265.1177
AnserineAnserineME366957--10.43241.1291
ArginineArginineME366911--9.07175.1187
AsparagineAsparagineME366908--7.80133.0606
Aspartic acidAspartic acidME366906--8.15134.0448
AtenololAtenololME367025--6.83267.1699
BetaineBetaineME366937--8.85118.0864
BilirubinBilirubinME367027--1.58585.2695
BiliverdinBiliverdinME367080--1.88583.2542
BiopterinBiopterinME367081--5.00238.0930
BiotinBiotinME367028--3.75245.0951
CadaverineCadaverineME367029--9.25103.1233
CaffeineCaffeineME367082--2.77195.0874
CAR(10:0)CAR 10:0ME366969--7.06316.2475
CAR(10:2)CAR 10:2ME366970--7.24312.2162
CAR(12:0)CAR 12:0ME366971--6.89344.2789
CAR(12:1)CAR 12:1ME366972--6.93342.2631
CAR(14:0)CAR 14:0ME366973--6.75372.3102
CAR(14:1)CAR 14:1ME366974--6.76370.2945
CAR(14:2)CAR 14:2ME366975--6.81368.2787
CAR(16:0)CAR 16:0ME366976--6.63400.3414
CAR(16:0(OH))CAR 16:0;OHME366977--7.06416.3364
CAR(18:0)CAR 18:0ME366978--6.52428.3729
CAR(18:1)CAR 18:1ME366979--9.57426.3578
CAR(18:1(OH))CAR 18:1;OHME366980--6.99442.3521
CAR(18:2)CAR 18:2ME366981--6.60424.3412
CAR(2:0)CAR 2:0ME366959--8.58204.1227
CAR(20:0)CAR 20:0ME366982--6.45456.4040
CAR(20:4)CAR 20:4ME366983--6.23448.3414
CAR(3:0)CAR 3:0ME366960--8.23218.1383
CAR(4:0)CAR 4:0ME366962--7.94232.1539
CAR(4:0(OH))CAR 4:0;OHME366963--8.76248.1488
CAR(5:0)CAR 5:0ME366964--7.72246.1695
CAR(5:1)CAR 5:1ME366965--7.79244.1539
CAR(8:0)CAR 8:0ME366967--7.23288.2162
CAR(9:0)CAR 9:0ME366968--7.12302.2320
CAR(DC3:0(2Me))CAR DC3:0;2MeME366961--8.50262.1280
CAR(DC5:0)CAR DC5:0ME366966--8.25276.1438
CarnitineCarnitineME366958--8.73162.1122
CholineCholineME366938--8.15104.1073
Choline phosphateCholine phosphateME366939--12.55184.0733
CitrullineCitrullineME366922--8.25176.1027
CotinineCotinineME366952--4.93177.1020
CreatineCreatineME366943--8.20132.0766
CreatinineCreatinineME366944--6.34114.0664
CytidineCytidineME367030--5.68244.0924
CytosineCytosineME366947--6.04112.0508
DeoxyadenosineDeoxyadenosineME366950--5.06252.1086
DeoxycytidineDeoxycytidineME366951--5.84228.0974
DeoxyguanosineDeoxyguanosineME367032--5.21268.1034
DethiobiotinDethiobiotinME367033--3.62215.1387
DimethylarginineDimethylarginineME366927--9.73203.1503
EctoineEctoineME367034--8.81143.0813
gamma-Aminobutyric acidgamma-Aminobutyric acidME366926--7.51104.0710
Glutamic acidGlutamic acidME366907--7.49148.0602
GlutamineGlutamineME366909--7.91147.0762
GlycineGlycineME366901--7.7976.0400
Gly-GlyGly-GlyME367035--8.19133.0608
Guanidoacetic acidGuanidoacetic acidME367036--7.75118.0613
GuanineGuanineME367037--5.25152.0567
GuanosineGuanosineME367038--5.10284.0983
HistamineHistamineME366933--9.12112.0872
HistidineHistidineME366910--9.48156.0768
HydroxyprolineHydroxyprolineME366920--7.77132.0654
HypoxanthineHypoxanthineME367040--4.65137.0456
Imidazoleacetic acidImidazoleacetic acidME367041--8.06127.0502
Imidazolepropionic acidImidazolepropionic acidME367084--7.34141.0656
IndoleIndoleME367042--1.66118.0653
InosineInosineME367043--4.72269.0875
IsoleucineIsoleucineME366915--7.02132.1019
IsoxanthopterinIsoxanthopterinME367044--4.09180.0513
Kynurenic acidKynurenic acidME366932--5.13190.0495
LeucineLeucineME366914--6.89132.1019
Leu-GlyLeu-GlyME367085--7.27189.1231
L-HistidinolL-HistidinolME367039--8.95142.0974
Linoleoyl-EALinoleoyl-EAME367046--1.88324.2891
LPC(0:0/16:0)LPC 0:0/16:0ME366985--7.71496.3389
LPC(0:0/18:2)LPC 0:0/18:2ME366992--7.71520.3391
LPC(14:0)LPC 14:0ME366984--7.83468.3073
LPC(16:1)LPC 16:1ME366986--7.77494.3230
LPC(18:0)LPC 18:0ME366988--7.58524.3703
LPC(18:1)LPC 18:1ME366989--7.63522.3546
LPC(18:3)LPC 18:3ME366993--7.70518.3210
LPC(20:1)LPC 20:1ME366994--7.54550.3845
LPC(20:3)LPC 20:3ME366995--7.60546.3523
LPC(20:4)LPC 20:4ME366996--6.65544.3388
LPC(P-16:0)/LPC(O-16:1)LPC P-16:0 or LPC O-16:1ME366987--7.55480.3441
LPC(P-18:0)/LPC(O-18:1)_ALPC P-18:0 or LPC O-18:1ME366990--7.75508.3742
LPC(P-18:0)/LPC(O-18:1)_BLPC P-18:0 or LPC O-18:1ME366991--7.42508.3740
LPE(16:0)LPE 16:0ME366997--6.21454.2920
LPE(18:0)_ALPE 18:0ME366998--6.14482.3233
LPE(18:0)_BLPE 18:0ME366999--7.77482.3231
LPE(18:1)LPE 18:1ME367000--6.16480.3073
LPE(18:2)LPE 18:2ME367001--6.18478.2915
LPE(18:3)LPE 18:3ME367002--6.22476.2765
L-UrobilinL-UrobilinME367045--6.53595.3479
LysineLysineME366912--9.30147.1126
MetforminMetforminME367086--7.16130.1087
MethionineMethionineME366905--6.93150.0581
Methionine sulfoxideMethionine sulfoxideME366956--8.54166.0530
MethylguanidineMethylguanidineME367008--6.7174.0720
Methylimidazoleacetic acidMethylimidazoleacetic acidME367087--8.78141.0659
Methyl N-methylanthranilateMethyl N-methylanthranilateME367047--1.69166.0863
Myristoleic acidMyristoleic acidME367048--1.60227.2006
N1-AcetylspermidineN1-AcetylspermidineME367060--9.78188.1755
N1-AcetylspermineN1-AcetylspermineME367061--10.98245.2331
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME367059--4.17153.0656
N1,N12-DiacetylspermineN1,N12-DiacetylspermineME367062--10.34287.2435
N2,N2-DimethylguanosineN2,N2-DimethylguanosineME367063--5.20312.1295
N6-AcetyllysineN6-AcetyllysineME367064--8.27189.1230
N-6-TrimethyllysineN-6-TrimethyllysineME367065--11.17189.1594
N-AcetylarginineN-AcetylarginineME367053--8.07217.1291
N-Acetyl-D-galactosamineN-Acetyl-D-galactosamineME367054--5.25222.0972
N-Acetyl-D-tryptophanN-Acetyl-D-tryptophanME367056--2.78247.1072
N-AcetylglutamineN-AcetylglutamineME367049--6.80189.0867
N-AcetylhistamineN-AcetylglutamineME367055--7.63154.0972
N-AcetylleucineN-AcetylleucineME367050--2.56174.1123
N-AcetylputrescineN-AcetylputrescineME367051--7.82131.1178
N-AcetylserotoninN-AcetylserotoninME367052--2.44219.1125
NiacinamideNiacinamideME366936--3.63123.0554
Nicotinic acidNicotinic acidME367066--3.54124.0394
N-Methyl-prolineN-Methyl-prolineME367057--8.50130.0862
N-MethylserotoninN-MethylserotoninME367058--6.22191.1176
N-Oleoyl glycineN-Oleoyl glycineME367067--2.14340.2841
OrnithineOrnithineME366921--9.31133.0972
PantothenolPantothenolME367068--3.73206.1384
PhenylalaninePhenylalanineME366916--6.65166.0863
phenylalanine-d8 [iSTD]-ME366900--6.64174.1362
PhytosphingosinePhytosphingosineME367069--5.83318.3003
Pipecolic acidPipecolic acidME366953--7.86130.0862
PiperinePiperineME367089--1.85286.1432
ProlineProlineME366919--7.98116.0708
PseudouridinePseudouridineME367070--3.92245.0763
PterinPterinME367071--4.62164.0567
PutrescinePutrescineME366955--9.2989.1079
PyridoxaminePyridoxamineME367072--9.26169.0970
PyridoxinePyridoxineME367073--6.06170.0812
QuinineQuinineME367090--6.30325.1904
RibothymidineRibothymidineME367074--2.85259.0925
SerineSerineME366903--7.53106.0502
SM(d18:1/16:0)SM 18:1;O2/16:0ME367003--7.20703.5734
sn-Glycero-3-phosphocholinesn-Glycero-3-phosphocholineME366940--10.35258.1096
SpermidineSpermidineME366942--10.55146.1652
SphinganineSphinganineME367075--5.73302.3047
SphingosineSphingosineME367091--5.71300.2891
Symmetric dimethyl-arginineSymmetric dimethyl-arginineME366928--9.65203.1503
TarginineTarginineME366929--9.29189.1343
TaurineTaurineME366923--5.91126.0219
ThreonineThreonineME366904--7.50120.0656
ThymidineThymidineME366948--2.80243.0976
trans-3-Hydroxycotininetrans-3-HydroxycotinineME367083--4.84193.0969
TrigonellineTrigonellineME367092--8.73138.0550
Trimethylamine N-oxideTrimethylamine N-oxideME366945--8.0176.0764
TrimethylbenzeneTrimethylbenzeneME367010--1.65121.1013
TryptamineTryptamineME367093--6.05161.1071
TryptophanTryptophanME366918--6.44205.0972
TyrosineTyrosineME366917--6.73182.0812
Ureidopropionic acidUreidopropionic acidME366935--4.00133.0607
Uric acidUric acidME367076--4.15169.0353
Urocanic acidUrocanic acidME367077--4.43139.0500
ValineValineME366913--7.27118.0863
valine-d8 [iSTD]-ME366899--7.31126.1365
XanthineXanthineME367078--3.60153.0405
XanthosineXanthosineME366949--4.20285.0830


Analysis: Reversed phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID
PubChem
Compound_ID
Kegg Id Retention
time/index
m/z ratio
7-dehydro-desmosterol7-Dehydro-desmosterolME367146--6.62383.3311
CE(14:0)CE 14:0ME367156--11.67619.5429
CE(16:0)CE 16:0ME367158--12.09647.5745
CE(16:1)CE 16:1ME367157--11.77645.5585
CE(18:0)CE 18:0ME367162--12.50675.6055
CE(18:1)CE 18:1ME367161--12.17673.5898
CE(18:2)CE 18:2ME367160--11.86671.5740
CE(18:3)CE 18:3ME367159--11.58669.5584
CE(20:3)CE 20:3ME367165--11.95697.5897
CE(20:4)CE 20:4ME367164--11.70695.5740
CE(20:5)CE 20:5ME367163--11.42693.5582
CE(22:4)CE 22:4ME367168--12.07723.6053
CE(22:5)CE 22:5ME367167--11.81721.5894
CE(22:6)CE 22:6ME367166--11.56719.5741
Cer(d18:1/16:0)Cer 18:1;O2/16:0ME367142--8.26538.5200
Cer(d18:1/22:0)Cer 18:1;O2/22:0ME367143--9.64622.6136
Cer(d18:1/24:0)Cer 18:1;O2/24:0ME367144--10.06650.6448
Cer(d18:1/24:1)Cer 18:1;O2/24:1ME367145--9.69648.6295
DG(30:0)DG 30:0ME367173--8.63563.4652
DG(32:0)DG 32:0ME367176--9.10591.4963
DG(32:1)DG 32:1ME367175--8.77589.4808
DG(32:2)DG 32:2ME367174--8.45587.4652
DG(34:0)DG 34:0ME367180--9.53619.5276
DG(34:1)DG 34:1ME367179--9.22617.5119
DG(34:2)DG 34:2ME367178--8.92615.4962
DG(34:3)DG 34:3ME367177--8.63613.4807
DG(36:0)DG 36:0ME367184--9.95647.5589
DG(36:1)DG 36:1ME367183--9.65645.5432
DG(36:2)DG 36:2ME367182--9.34643.5274
DG(36:3)DG 36:3ME367181--9.04641.5118
DG(36:4)DG 36:4ME367185--8.74639.4962
DG(38:5)DG 38:5ME367186--9.01665.5123
linoleoyl-EALinoleoyl-EAME367140--4.81324.2899
LPC(14:0)LPC 14:0ME367095--4.32468.3092
LPC(16:0)LPC 16:0ME367097--4.81496.3405
LPC(16:1)LPC 16:1ME367096--4.47494.3248
LPC(18:0)LPC 18:0ME367100--5.38524.3717
LPC(18:1)LPC 18:1ME367099--4.99522.3560
LPC(18:2)LPC 18:2ME367098--4.64520.3405
LPC(20:3)LPC 20:3ME367101--4.81518.3222
LPE(16:0)LPE 16:0ME367103--4.82454.2932
LPE(16:1)LPE 16:1ME367102--4.51452.2773
LPE(18:0)LPE 18:0ME367106--5.38482.3247
LPE(18:1)LPE 18:1ME367105--4.99480.3089
LPE(18:2)LPE 18:2ME367104--4.66478.2936
LPE(20:0)LPE 20:0ME367107--5.09510.3561
LPE(22:0)LPE 22:0ME367108--5.70538.3873
MG(14:1)MG 14:1ME367169--4.49323.2196
MG(16:1)MG 16:1ME367170--4.89339.2508
MG(18:0)MG 18:0ME367171--5.79381.2977
MG(22:1)MG 22:1ME367172--6.86435.3447
oleoyl-EAOleoyl-EAME367141--5.16326.3056
palmitoyl-EAPalmitoyl-EAME367139--4.97300.2899
PC(12:0/12:0)PC 12:0/12:0ME367094--6.45622.4446
PC(30:0)PC 30:0ME367109--8.09706.5380
PC(32:0)PC 32:0ME367111--8.58734.5697
PC(32:1)PC 32:1ME367110--8.26732.5540
PC(34:0)PC 34:0ME367115--9.03762.6007
PC(34:1)PC 34:1ME367114--8.71760.5855
PC(34:2)PC 34:2ME367113--8.40758.5695
PC(34:3)PC 34:3ME367112--8.11756.5530
PC(36:1)PC 36:1ME367120--9.16788.6167
PC(36:2)PC 36:2ME367119--8.87786.6012
PC(36:3)PC 36:3ME367118--8.60784.5851
PC(36:4)_APC 36:4ME367116--8.23782.5700
PC(36:4)_BPC 36:4ME367117--8.43782.5690
PC(38:3)PC 38:3ME367123--9.04812.6169
PC(38:4)PC 38:4ME367122--8.89810.6003
PC(38:6)PC 38:6ME367121--8.37806.5693
PC(P-34:0)/PC(O-34:1)PC P-34:0 or PC O-34:1ME367125--9.02746.6060
PC(P-34:1)/PC(O-34:2)PC P-34:1 or PC O-34:2ME367124--9.03744.5947
PC(P-34:2)/PC(O-34:3)PC P-34:2 or PC O-34:3ME367126--8.71742.5742
PE(32:0)PE 32:0ME367128--7.82692.5220
PE(32:1)PE 32:1ME367127--8.25690.5073
PE(34:0)PE 34:0ME367130--8.34720.5546
PE(34:2)PE 34:2ME367129--8.40716.5229
PE(36:0)PE 36:0ME367133--8.76748.5854
PE(36:2)PE 36:2ME367132--8.84744.5542
PE(36:3)PE 36:3ME367131--8.56742.5384
PE(P-34:1)/PE(O-34:2)PE P-34:1 or PE O-34:2ME367134--9.01702.5423
PE(P-34:2)/PE(O-34:3)PE P-34:2 or PE O-34:3ME367135--8.72700.5264
PE(P-36:2)/PE(O-36:3)PE P-36:2 or PE O-36:3ME367136--9.16728.5593
PS(36:1)PS 36:1ME367137--8.81790.5630
SM(d18:1/14:0)SM 18:1;O2/14:0ME367147--7.65675.5435
SM(d18:1/16:0)SM 18:1;O2/16:0ME367149--8.13703.5750
SM(d18:1/16:1)SM 18:1;O2/16:1ME367148--7.80701.5592
SM(d18:1/18:0)SM 18:1;O2/18:0ME367150--8.63731.6069
SM(d18:1/20:0)SM 18:1;O2/20:0ME367151--9.16759.6379
SM(d18:1/22:0)SM 18:1;O2/22:0ME367153--9.55787.6688
SM(d18:1/22:1)SM 18:1;O2/22:1ME367152--9.25785.6534
SM(d18:1/24:0)SM 18:1;O2/24:0ME367155--9.98815.7005
SM(d18:1/24:1)SM 18:1;O2/24:1ME367154--9.59813.6846
sphingosineSphingosineME367138--4.23300.2899
TG(42:0)TG 42:0ME367187--10.92745.6318
TG(44:0)TG 44:0ME367190--11.28773.6632
TG(44:1)TG 44:1ME367189--11.01771.6474
TG(44:2)TG 44:2ME367188--10.79769.6318
TG(45:0)TG 45:0ME367191--11.45787.6778
TG(45:1)TG 45:1ME367192--11.18785.6632
TG(46:0)TG 46:0ME367197--11.62801.6946
TG(46:1)TG 46:1ME367196--11.37799.6789
TG(46:2)TG 46:2ME367195--11.12797.6636
TG(46:3)TG 46:3ME367194--10.87795.6478
TG(46:4)TG 46:4ME367193--10.60793.6320
TG(47:0)TG 47:0ME367199--11.78815.7101
TG(47:1)TG 47:1ME367198--11.54813.6944
TG(48:0)TG 48:0ME367204--11.95829.7258
TG(48:1)TG 48:1ME367203--11.70827.7105
TG(48:2)TG 48:2ME367202--11.46825.6946
TG(48:3)TG 48:3ME367201--11.20823.6789
TG(48:4)TG 48:4ME367200--10.95821.6632
TG(49:0)TG 49:0ME367208--12.13843.7416
TG(49:1)TG 49:1ME367207--11.87841.7259
TG(49:2)TG 49:2ME367206--11.62839.7110
TG(49:3)TG 49:3ME367205--11.38837.6946
TG(50:0)TG 50:0ME367214--12.32857.7571
TG(50:1)TG 50:1ME367213--12.05855.7417
TG(50:2)TG 50:2ME367212--11.79853.7255
TG(50:3)TG 50:3ME367211--11.55851.7102
TG(50:4)TG 50:4ME367210--11.29849.6948
TG(50:5)TG 50:5ME367209--11.04847.6789
TG(51:0)TG 51:0ME367218--12.49871.7731
TG(51:1)TG 51:1ME367217--12.21869.7573
TG(51:2)TG 51:2ME367216--11.95867.7414
TG(51:3)TG 51:3ME367215--11.72865.7274
TG(52:0)TG 52:0ME367226--12.68885.7888
TG(52:1)TG 52:1ME367225--12.40883.7729
TG(52:2)TG 52:2ME367224--12.15881.7573
TG(52:3)TG 52:3ME367223--11.89879.7415
TG(52:4)TG 52:4ME367222--11.64877.7259
TG(52:5)TG 52:5ME367221--11.40875.7103
TG(52:6)TG 52:6ME367220--11.15873.6948
TG(52:7)TG 52:7ME367219--10.92871.6791
TG(53:2)TG 53:2ME367228--12.32895.7721
TG(53:3)TG 53:3ME367227--12.07893.7570
TG(54:1)TG 54:1ME367237--12.78911.8045
TG(54:2)TG 54:2ME367236--12.50909.7884
TG(54:3)TG 54:3ME367235--12.27907.7725
TG(54:4)TG 54:4ME367234--11.99905.7571
TG(54:5)TG 54:5ME367233--11.74903.7415
TG(54:6)TG 54:6ME367232--11.49901.7247
TG(54:7)TG 54:7ME367231--11.40899.7099
TG(54:8)TG 54:8ME367230--11.00897.6949
TG(54:9)TG 54:9ME367229--10.95895.6786
TG(55:2)TG 55:2ME367239--12.69923.8060
TG(55:3)TG 55:3ME367238--12.42921.7891
TG(56:1)TG 56:1ME367247--13.20939.8363
TG(56:2)TG 56:2ME367246--12.89937.8172
TG(56:3)TG 56:3ME367245--12.59935.8045
TG(56:4)TG 56:4ME367244--12.33933.7888
TG(56:5)TG 56:5ME367243--12.07931.7724
TG(56:6)TG 56:6ME367242--11.95929.7563
TG(56:7)TG 56:7ME367241--11.70927.7422
TG(56:8)TG 56:8ME367240--11.46925.7261
TG(58:6)TG 58:6ME367248--12.16957.7879


Analysis: HILIC NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID
PubChem
Compound_ID
Kegg Id Retention
time/index
m/z ratio
2,6-Diaminopimelic acid2,6-Diaminopimelic acidME367319--5.05189.0881
2-Hydroxy-3-methyl-pentanoic acid2-Hydroxy-3-methyl-pentanoic acidME367277--3.40131.0714
2-Hydroxyglutaric acid2-Hydroxyglutaric acidME367333--7.00147.0299
3-Indolepropionic acid3-Indolepropionic acidME367312--4.45188.0717
3-Methyladipic acid/Pimelic acid-ME367326--6.75159.0663
3-Methylxanthine3-MethylxanthineME367275--3.15165.0418
4,5-Dihydroorotic acid4,5-Dihydroorotic acidME367306--4.10157.0255
4-Hydroxybenzaldehyde4-HydroxybenzaldehydeME367267--2.45121.0295
4-Hydroxybenzeneacetonitrile4-HydroxybenzeneacetonitrileME367254--1.20132.0455
4-Hydroxystyrene4-HydroxystyreneME367253--1.20119.0502
4-Methylcatechol4-MethylcatecholME367255--1.30123.0452
4-Pyridoxic acid4-Pyridoxic acidME367288--3.65182.0459
AdenineAdenineME367266--2.25134.0472
Adipic acidAdipic acidME367329--6.80145.0506
Aminoadipic acidAminoadipic acidME367322--5.25160.0615
Aspartic acidAspartic acidME367321--5.25132.0302
Azelaic acidAzelaic acidME367332--6.95187.0976
Benzoic acidBenzoic acidME367300--4.00121.0295
BilirubinBilirubinME367342--14.60583.2562
BiotinBiotinME367307--4.10243.0809
Butyric acidButyric acidME367287--3.6587.0452
Caproic acidCaproic acidME367281--3.50115.0765
Caprylic acidCaprylic acidME367279--3.40143.1078
Chenodeoxycholic acid/Deoxycholic acid-ME367302--4.00391.2854
Cholic acidCholic acidME367304--4.05407.2803
Citric acid/Isocitric acidCitric acid/Isocitric acidME367340--9.00191.0197
CorticosteroneCorticosteroneME367252--1.15345.2071
CystathionineCystathionineME367324--5.35221.0602
CytidineCytidineME367265--2.20242.0782
Eicosapentaenoic acidEPAME367274--3.10301.2173
Erythronic acidErythronic acidME367309--4.40135.0299
FMNFMNME367261--1.60375.1310
Folic acidFolic acidME367341--10.15440.1324
Fumaric acid/Maleic acid-ME367334--7.05115.0037
Gentisic acidGentisic acidME367315--4.60153.0193
GluconolactoneGluconolactoneME367256--1.30177.0405
Glucose/Fructose/GalactoseHexoseME367263--1.85179.0561
Glucuronic acidGlucuronic acidME367318--5.00193.0354
Glutamic acidGlutamic acidME367320--5.20146.0459
Glyceric acidGlyceric acidME367305--4.10105.0193
Glycocholic acidGlycocholic acidME367299--3.90464.3018
Glycocholic acid-d4 [iSTD]-ME367249--3.35271.0616
Glycodeoxycholic acid/Glycochenodeoxycholic acidGlycodeoxycholic acid/Glycochenodeoxycholic acidME367293--3.80448.3068
GuanineGuanineME367270--2.80150.0421
GuanosineGuanosineME367271--3.00282.0844
Hippuric acidHippuric acidME367297--3.90178.0510
Homovanillic acidHomovanillic acidME367310--4.40181.0506
Hydrocinnamic acidHydrocinnamic acidME367286--3.60149.0608
HypoxanthineHypoxanthineME367278--3.40135.0312
Indolelactic acidIndolelactic acidME367311--4.40204.0666
InosineInosineME367276--3.35267.0735
Isovaleric acidIsovaleric acidME367284--3.55101.0608
Lactic acidLactic acidME367294--3.8589.0244
Lactose/Sucrose/Trehalose-ME367268--2.45341.1089
Linoleoyl-EALinoleoyl-EAME367251--1.10322.2752
Lithocholic acidLithocholic acidME367292--3.80145.0983
Malic acidMalic acidME367331--6.95133.0142
MalondialdehydeMalondialdehydeME367291--3.7571.0139
Malonic acidMalonic acidME367317--5.00103.0037
Myo-inositolMyo-inositolME367269--2.70179.0561
N6-AcetyllysineN6-AcetyllysineME367273--3.10187.1088
N-AcetylalanineN-AcetylalanineME367296--3.90130.0510
N-AcetyltyrosineN-AcetyltyrosineME367301--4.00222.0772
Nicotinic acidNicotinic acidME367303--4.05122.0248
Orotic acidOrotic acidME367313--4.50155.0098
Oxalic acidOxalic acidME367336--7.4088.9880
Oxoglutaric acidOxoglutaric acidME367335--7.35145.0142
Pantothenic acidPantothenic acidME367298--3.90218.1034
Phenylacetic acidPhenylacetic acidME367289--3.70135.0452
Phenyllactic acidPhenyllactic acidME367272--3.05164.0717
Propionic acidPropionic acidME367295--3.9073.0295
PyrocatecholPyrocatecholME367258--1.40109.0295
Quinic acidQuinic acidME367308--4.30191.0561
Quinolinic acidQuinolinic acidME367337--7.45166.0146
RibothymidineRibothymidineME367260--1.55257.0779
Salicyluric acidSalicyluric acidME367325--6.10194.0459
Sebacic acidSebacic acidME367328--6.75201.1132
Shikimic acidShikimic acidME367314--4.55173.0455
SorbitolSorbitolME367264--2.00181.0718
Suberic acidSuberic acidME367327--6.75173.0819
Succinic acidSuccinic acidME367330--6.90117.0193
TaurineTaurineME367285--3.60124.0074
Taurocholic acidTaurocholic acidME367283--3.50514.2844
Taurohyodeoxycholic acid/Tauroursodeoxycholic acidTauroursodeoxycholic acidME367280--3.40498.2895
Tetrahydroharman-3-carboxylic acidTetrahydroharman-3-carboxylic acidME367290--3.70229.0983
ThreonineThreonineME367282--3.50118.0510
ThymineThymineME367257--1.35125.0357
Thymine-d4 [iSTD]-ME367250--3.90468.3269
UracilUracilME367259--1.50111.0200
Uric acidUric acidME367323--5.25167.0211
UridineUridineME367262--1.75243.0623
Vitamin CVitamin CME367339--8.90175.0248
XanthineXanthineME367316--4.95151.0261
Xanthurenic acidXanthurenic acidME367338--8.30204.0302


Analysis: Reversed phase NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID
PubChem
Compound_ID
Kegg Id Retention
time/index
m/z ratio
10Z-Heptadecenoic acid10Z-Heptadecenoic acidME367368--14.46267.2325
11Z,14Z-Eicosadienoic acid11Z,14Z-Eicosadienoic acidME367382--15.13307.2638
12,13-DiHOME12,13-DiHOMEME367344--9.82313.2381
13-HODEalpha-Artemisic acidME367346--11.27295.2274
1,7-Dimethyluric acid1,7-Dimethyluric acidME367424--0.86195.0513
17-Methyloctadecanoic acidXi-17-Methyloctadecanoic acidME367378--16.12297.2793
20-Hydroxyecdysone20-HydroxyecdysoneME367423--2.37525.3061
2-Hydroxymyristic acid2-Hydroxymyristic acidME367364--12.18243.1959
2-Hydroxypalmitic acid2-Hydroxy palmitic acidME367370--13.63271.2275
3-Hydroxydecanoic acid3-Hydroxydecanoic acidME367356--8.15187.1328
3-Hydroxyoctanoic acid3-Hydroxyoctanoic acidME367353--5.54159.1027
3-Methyladipic acid3-Methyladipic acidME367417--1.25159.0650
4-Hydroxystyrene4-HydroxystyreneME367418--2.19119.0488
5,6-DiHETE5,6-DiHETEME367347--10.98335.2225
5-Dodecenoic acid5-Dodecenoic acidME367357--11.33197.1536
7-Ketodeoxycholic acid7-Ketodeoxycholic acidME367397--8.01405.2639
9,10-DiHOME9,10-DiHOMEME367345--10.01313.2381
Adrenic acidAdrenic acidME367388--14.78331.2638
alpha-CEHCalpha-CEHCME367420--7.72277.1440
alpha-Linolenic acidalpha-Linolenic acidME367371--13.44277.2169
alpha-Muricholic acidalpha-Muricholic acidME367398--7.79407.2787
Arachidic acidArachidic acidME367384--16.72311.2952
Arachidonic acidArachidonic acidME367380--14.00303.2327
Azelaic acidAzelaic acidME367413--3.79187.0964
Capric acidCapric acidME367354--10.63171.1391
Caproic acidCaproic acidME367349--5.83115.0750
CarnosolCarnosolME367421--10.43329.1752
Chenodeoxycholic acidChenodeoxycholic acidME367394--10.19391.2846
Cholic acidCholic acidME367399--8.78407.2796
CinnamoylglycineCinnamoylglycineME367422--3.14204.0666
cis-Erucic acidcis-Erucic acidME367389--16.69337.3108
Deoxycholic acidDeoxycholic acidME367395--10.39391.2849
DHADHAME367386--13.79327.2327
Dodecanedioic acidDodecanedioic acidME367362--7.68229.1445
DPADPAME367387--14.14329.2481
Eicosanedioic acidEicosanedioic acidME367390--12.98341.2697
Eicosapentaenoic acidEPAME367379--13.31301.2169
Eicosatrienoic acidEicosatrienoic acidME367381--14.49305.2483
Eicosenoic acidcis-Gondoic acidME367383--15.86309.2795
Glucose/Fructose/GalactoseHexoseME367426--0.68179.0549
Glycochenodeoxycholic acidGlycochenodeoxycholic acidME367401--8.89448.3063
Glycocholic acidGlycocholic acidME367404--7.76464.3009
Glycodeoxycholic acidGlycodeoxycholic acidME367402--9.12448.3063
Glycolithocholic acidGlycolithocholic acidME367400--10.51432.3111
Glycoursodeoxycholic acidGlycoursodeoxycholic acidME367403--7.73448.3061
Heptylic acidHeptylic acidME367350--7.46129.0906
Hexadecanedioic acidHexadecanedioic acidME367375--10.44285.2066
Hydrocinnamic acidHydrocinnamic acidME367351--5.85149.0594
Hyodeoxycholic acid/Ursodeoxycholic acid-ME367396--8.90391.2846
Indoleacetic acidIndoleacetic acidME367355--3.90174.0548
Lauric acidLauric acidME367358--12.26199.1692
Levulinic acidLevulinic acidME367348--0.88115.0386
Linoleic acidLinoleic acidME367372--14.17279.2327
Lithocholic acidLithocholic acidME367393--12.06375.2896
L-UrobilinL-UrobilinME367435--6.22593.3327
Mandelic acidMandelic acidME367352--1.83151.0401
Margaric acidMargaric acidME367369--15.37269.2482
Maslinic acidMaslinic acidME367392--11.46471.3471
Myristic acidMyristic acidME367361--13.68227.2009
Myristoleic acidMyristoleic acidME367360--12.61225.1851
N-AcetylalanineN-AcetylalanineME367427--0.86130.0510
N-AcetyltyrosineN-AcetyltyrosineME367419--0.97222.0765
N-FormylmethionineN-FormylmethionineME367425--1.01176.0374
Nonadeca-10Z-enoic acidNonadeca-10Z-enoic acidME367376--15.46295.2637
Nonadecylic acidNonadecylic acidME367377--16.26297.2794
Oleanolic acidOleanolic acidME367391--13.54455.3524
Oleic acidOleic acidME367373--14.98281.2484
OxypurinolOxypurinolME367428--0.70151.0248
Palmitic acidPalmitic acidME367366--14.86255.2325
Palmitoleic acidPalmitoleic acidME367365--13.89253.2168
Palmitoyl-EAPalmitoyl-EAME367429--13.37344.2800
Pentadecylic acidPentadecylic acidME367363--14.31241.2166
PGE2-d4 [iSTD]-ME367343--7.73355.2421
Phenyllactic acidPhenyllactic acidME367430--2.19165.0544
p-Hydroxyphenylacetic acidp-Hydroxyphenylacetic acidME367431--1.29151.0387
Phytanic acidPhytanic acidME367385--16.07311.2951
PorphobilinogenPorphobilinogenME367432--0.86225.0873
Pregnenolone sulfatePregnenolone sulfateME367433--8.42395.1891
RibothymidineRibothymidineME367434--0.85257.0776
SaccharinSaccharinME367412--0.97181.9906
Salicylic acidSalicylic acidME367411--2.89137.0230
Salicyluric acidSalicyluric acidME367414--1.91194.0449
Sebacic acidSebacic acidME367415--5.80201.1122
Stearic acidStearic acidME367374--15.82283.2639
Tauro-alpha-muricholic acid/Tauro-beta-muricholic ...Tauromuricholic acidME367409--6.12514.2833
Taurochenodeoxycholic acidTaurochenodeoxycholic acidME367406--8.03498.2888
Taurocholic acidTaurocholic acidME367410--7.12514.2834
Taurodeoxycholic acidTaurodeoxycholic acidME367407--8.28498.2889
Taurohyodeoxycholic acid/Tauroursodeoxycholic acidTauroursodeoxycholic acidME367408--7.00498.2886
Taurolithocholic acidTaurolithocholic acidME367405--9.44482.2929
Tetradecanedioic acidTetradecanedioic acidME367367--9.10257.1753
Undecanedioic acidUndecanedioic acidME367359--6.83215.1280
WarfarinWarfarinME367416--8.71307.0976


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