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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
Sebacic acidSebacic acidME768826--14.35102.06759
TriethylamineTriethylamineME768844--2.02102.12772
Succinic acid semialdehydeSuccinic acid semialdehydeME768832--4.96103.03884
2,3-Diaminopropionic acid2,3-Diaminopropionic acidME768659--9.11105.06626
D-SerineD-SerineME768714--6.78106.04937
BenzaldehydeBenzaldehydeME768700--7.1107.04936
PyrocatecholPyrocatecholME768818--13.11111.04426
CytosineCytosineME768712--4.87112.05044
HistamineHistamineME768740--1.77112.08675
UracilUracilME768848--3113.03451
CreatinineCreatinineME768708--1.37114.06619
L-ProlineProlineME768769--5.45116.07056
Isocaproic acidIsocaproic acidME768750--8.18117.09106
IndoleIndoleME768746--5.13118.06504
L-ValineValineME768770--1.55118.08619
N-Methyl-a-aminoisobutyric acidN-Methyl-alpha-aminoisobutyric acidME768787--4.96118.0862
Methylmalonic acidMethylmalonic acidME768777--5.88119.03507
PhenylacetaldehydePhenylacetaldehydeME768806--2.11121.06466
Benzoic acidBenzoic acidME768701--3.21123.04402
NiacinamideNiacinamideME768794--1.59123.05522
3-Methylhistamine3-MethylhistamineME768666--1.75126.10236
ThymineThymineME768838--5.22127.05026
Pyrrolidonecarboxylic acidPyroglutamic acidME768820--4.97130.04977
Pyroglutamic acidPyroglutamic acidME768819--3.23130.0499
Pipecolic acidPipecolic acidME768811--5.45130.08619
2-Methyl-3-ketovaleric acid2-Methyl-3-ketovaleric acidME768662--6.07131.07004
N-Acetyl-L-alanineN-AcetylalanineME768781--1.62132.06543
5-Aminolevulinic acid5-Amino-levulinic acidME768674--4.94132.06553
CreatineCreatineME768707--1.27132.07683
3-Methylindole3-MethylindoleME768667--6.14132.08069
L-NorleucineNorleucineME768767--9.07132.10191
L-LeucineLeucineME768764--3.15132.10194
L-IsoleucineIsoleucineME768762--2.72132.10195
Methylsuccinic acidMethylsuccinic acidME768778--4.72133.04957
Ureidopropionic acidUreidopropionic acidME768850--6.24133.06133
Leucinic acidLeucinic acidME768771--2.31133.08593
2-Ethyl-2-hydroxybutyric acid2-Ethyl-2-hydroxybutyric acidME768660--0.35133.08594
L-Aspartic acidAspartic acidME768757--2.22134.04477
L-Malic acidMalic acidME768765--4.75135.03003
AdenineAdenineME768686--5.29136.0616
HypoxanthineHypoxanthineME768744--4.7137.04573
Phenylacetic acidPhenylacetic acidME768807--12.14137.05958
N-MethylnicotinamideN-MethylnicotinamideME768789--1.25137.07092
TyramineTyramineME768847--5.83138.09141
Urocanic acidUrocanic acidME768854--2.08139.05031
O-PhosphoethanolaminePhosphoethanolamineME768797--12.92142.0265
3-Hexenedioic acid3-Hexenedioic acidME768665--1.96145.04851
4-Guanidinobutanoic acid4-Guanidinobutanoic acidME768672--14.94146.09377
Methylglutaric acidMethylglutaric acidME768776--13.08147.06522
2,2-Dimethylsuccinic acid2,2-Dimethylsuccinic acidME768657--12.12147.06526
L-Glutamic acidGlutamic acidME768761--1.38148.06061
N-Methyl-D-aspartic acidN-Methyl-D-aspartic acidME768788--5.39148.06146
Indole-3-carbinolIndole-3-carbinolME768747--9.62148.07608
L-MethionineMethionineME768766--2.05150.05759
6-(Methylamino) purine6-MethyladenineME768679--1.38150.07611
Hydrocinnamic acidHydrocinnamic acidME768742--13.1151.07557
ThymolThymolME768839--10.03151.11166
2-Hydroxyadenine2-HydroxyadenineME768661--4.71152.05671
PhenylpropanolaminePhenylpropanolamineME768809--6.14152.10706
XanthineXanthineME768855--4.99153.04077
p-OctopamineOctopamineME768800--6.46154.08644
TiglylglycineTiglylglycineME768840--10.85158.08131
SuccinylacetoneSuccinylacetoneME768833--4.73159.06401
IsovalerylglycineIsovalerylglycineME768753--6.53160.09693
DL-2-aminooctanoic acid2-Aminocaprylic acidME768724--1.64160.13336
Hydroxyoctanoic acidHydroxyoctanoic acidME768743--15.3161.11741
Aminoadipic acidAminoadipic acidME768693--2.04162.07609
TryptophanolTryptophanolME768846--8.88162.09142
L-CarnitineCarnitineME768759--1.23162.11258
L(-)-Nicotine pestanalNicotineME768754--5.17163.12305
PterinPterinME768814--4.94164.0568
m-Coumaric acidtrans-m-Coumaric acidME768772--3.2165.05494
L-FucoseFucoseME768760--1.43165.07581
2-Phenylbutyric acid2-Phenylbutyric acidME768663--13165.09095
3-Phenylbutyric acid3-Phenylbutyric acidME768669--15.38165.09108
7-Methylguanine7-MethylguanineME768680--5.31166.07196
L-PhenylalaninePhenylalanineME768768--5.12166.0863
7-Methylxanthine7-MethylxanthineME768681--4.84167.0564
Perillic acidPerillic acidME768804--15.34167.10652
Uric acidUric acidME768851--2.18169.03552
PyridoxinePyridoxineME768817--6.53170.07985
Cis-Aconitic acidcis-Aconitic acidME768704--2.14175.02384
D-ArginineD-ArginineME768713--1.2175.11897
5-Hydroxytryptophol5-HydroxytryptopholME768675--7.27178.08612
5-Phenylvaleric acid5-Phenylvaleric acidME768678--14.98179.10716
Hippuric acidHippuric acidME768739--6.95180.06558
GlucosamineGlucosamineME768732--5.46180.08811
o-Tyrosineo-TyrosineME768798--5.39182.08135
SorbitolSorbitolME768827--4183.08538
GalactitolGalactitolME768730--3.45183.08554
NormetanephrineNormetanephrineME768795--5.43184.09784
Indoleacrylic acidIndoleacrylic acidME768748--6.67188.0708
N6-Acetyl-L-lysineN6-AcetyllysineME768791--1.32189.12357
N-Acetylglutamic acidN-Acetylglutamic acidME768783--2.39190.07149
HomocitrullineHomocitrullineME768741--13.82190.12034
5-Methoxytryptophol5-MethoxytryptopholME768677--9.55192.10261
Quinic acidQuinic acidME768822--4.56193.07209
PhenylacetylglycinePhenylacetylglycineME768808--5.07194.07995
Alpha-hydroxyhippuric acidalpha-Hydroxyhippuric acidME768692--6.43196.06039
Asymmetric dimethylarginineDimethylarginineME768698--1.38203.15035
SpermineSpermineME768828--0.83203.22321
L-AcetylcarnitineCAR 2:0ME768755--1.98204.12312
Xanthurenic acidXanthurenic acidME768856--3.94206.04537
IbuprofenIbuprofenME768745--10.38207.13996
N-Acetyl-L-phenylalanineN-AcetylphenylalanineME768782--8.9208.09643
L-KynurenineKynurenineME768763--1.47209.08999
Glucaric acidGlucaric acidME768731--1.55211.04401
1,3,7-Trimethyluric acid1,3,7-Trimethyluric acidME768652--4.54211.08284
N-AcetylserotoninN-AcetylserotoninME768786--6.05219.11074
Pantothenic acidPantothenic acidME768801--1.48220.11802
3-NitrotyrosineNitrotyrosineME768668--2.23227.06641
DeoxycytidineDeoxycytidineME768719--5.29228.09924
Traumatic acidTraumatic acidME768842--9.84229.14346
MelatoninMelatoninME768775--6.52233.12729
5-Methoxytryptophan5-MethoxytryptophanME768676--6.15235.10871
SalbutamolSalbutamolME768825--10.81240.15924
CytidineCytidineME768710--1.9244.09287
UridineUridineME768852--9.1245.07572
N1-AcetylspermineN1-AcetylspermineME768790--1.08245.23389
IsovalerylcarnitineCAR 4:0;3MeME768752--6.51246.17016
DeoxyadenosineDeoxyadenosineME768717--5.67252.10879
DeoxyinosineDeoxyinosineME768720--4.83253.09346
TriamtereneTriamtereneME768843--5.05254.11389
DaidzeinDaidzeinME768715--9.31255.0657
ThiamineThiamineME768837--1.27266.12142
AtenololAtenololME768699--10.24267.1711
AdenosineAdenosineME768687--5.28268.10407
MetoprololMetoprololME768779--11.41268.18863
InosineInosineME768749--4.7269.08812
NaringeninNaringeninME768793--7.88273.07792
SaccharopineSaccharopineME768824--1.05277.13739
Glycerophosphocholinesn-Glycero-3-phosphocholineME768734--1.01280.0922
L-Aspartyl-L-phenylalanineAsp-PheME768758--6.14281.11291
1-Methyladenosine1-MethyladenosineME768653--5.14282.1195
Oleic acidOleic acidME768799--0.36283.26332
Elaidic acidElaidic acidME768725--11.21283.26333
GuanosineGuanosineME768736--4.7284.09901
Stearic acidStearic acidME768831--12.52285.27909
AndrostenedioneAndrostenedioneME768694--0.86287.19822
EstriolEstriolME768727--11.81289.17913
TestosteroneTestosteroneME768836--11.93289.21611
EpicatechinEpicatechinME768726--5.87291.08454
AndrosteroneAndrosteroneME768695--15.33291.23206
AspartameAspartameME768697--5.36295.12804
5'-Methylthioadenosine5'-MethylthioadenosineME768673--5.87298.09692
SphingosineSphingosineME768830--13.28300.29069
All-trans-retinoic acidRetinoic acidME768691--11.4301.2169
SphinganineSphinganineME768829--12.3302.30464
8,11,14-Eicosatrienoic acidDihomo-gamma-linolenic acidME768682--0.86307.26082
DCMPdCMPME768716--6.71308.06703
GlutathioneGlutathioneME768733--2.04308.09068
TolnaftateTolnaftateME768841--9.11308.11198
N-Acetylneuraminic acidN-Acetylneuraminic acidME768785--5.79310.11311
PregnenolonePregnenoloneME768812--14.31317.24779
Cytidine monophosphateCMPME768711--1.7324.05924
Uridine 5'-monophosphateUMPME768853--2.26325.04336
Cyclic AMP3',5' cyclic AMPME768709--4.74330.05961
17-Hydroxyprogesterone17alpha-HydroxyprogesteroneME768655--0.31331.22447
11a-Hydroxyprogesterone11alpha-HydroxyprogesteroneME768654--16.61331.22529
Deoxyadenosine monophosphatedAMPME768718--12.81332.07304
MaltitolMaltitolME768773--1.42345.1393
MedroxyprogesteroneMedroxyprogesteroneME768774--11.84345.24102
Cortexolone11-DeoxycortisolME768705--10.88347.22211
2'-Deoxyguanosine 5'-monophosphatedGMPME768656--1.41348.07015
Adenosine monophosphateAMPME768688--2.03348.07048
CortisolCortisolME768706--6.68363.21447
Guanosine monophosphateGMPME768738--2.05364.06537
3b-Hydroxy-5-cholenoic acid3beta-Hydroxy-5-cholenoic acidME768671--14.79375.28994
RiboflavinRiboflavinME768823--6.79377.14559
N-AcetyllactosamineN-AcetyllactosamineME768784--5.69384.15142
Nutriacholic acid7-Ketolithocholic acidME768796--13.6391.28501
Pregnenolone sulfatePregnenolone sulfateME768813--12.58397.20061
3a,6b,7b-Trihydroxy-5b-cholanoic acidbeta-Muricholic acidME768670--8.72409.29352
ADPADPME768690--5.08428.03614
Guanosine 5'-diphosphateGDPME768737--4.32444.03206
Flavin mononucleotideFMNME768729--6.5457.1137
Sulfolithocholic acidLithocholic acid sulfateME768834--12.97457.25933
Adenylsuccinic acidAdenylsuccinic acidME768689--4.9464.08158
Glycocholic acidGlycocholic acidME768735--16.56466.31387
Taurodeoxycholic acidTaurodeoxycholic acidME768835--7.34500.3083
DGTPdGTPME768721--15.27508.0062
AcetoneAcetoneME768684--0.3159.04926
TrimethylamineTrimethylamineME768845--1.9760.08088
UreaUreaME768849--11.9461.03976
Isopropyl alcoholIsopropanolME768751--7.0861.06484
EthanolamineEthanolamineME768728--8.7162.06028
AcrylamideAcrylamideME768685--13.5672.04427
PyruvaldehydePyruvaldehydeME768821--15.473.02839
ButanoneButanoneME768703--15.9973.0651
PC(16:0/16:0)PC 16:0/16:0ME768802--13.49734.56981
N,N-DimethylformamideN,N-DimethylformamideME768780--2.7174.06024
NADPHNADPHME768792--6.78746.09152
DigoxinDigoxinME768723--8.88781.44311
PC(18:1(9Z)/18:1(9Z))PC 18:1(9Z)/18:1(9Z)ME768803--20.36786.60232
PyridinePyridineME768816--2.0580.04966
2-Pyrrolidinone2-PyrrolidinoneME768664--7.7886.06029
DiacetylDiacetylME768722--14.3787.04423
AcetoinAcetoinME768683--8.5789.05987
PutrescinePutrescineME768815--8.2389.10741
L-AlanineAlanineME768756--6.7290.0545
Beta-Alaninebeta-AlanineME768702--5.4390.05519
2,3-Butanediol2,3-ButanediolME768658--8.0491.07549
AnilineAnilineME768696--4.8394.06526
PhenolPhenolME768805--7.1295.04938
Phosphoric acidPhosphoric acidME768810--1.4198.98365


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