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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
Isopropyl alcoholIsopropanolME705386--0.3161.0652
Urocanic acidUrocanic acidME705471--0.61139.05027
4-Hydroxyprolinecis-4-HydroxyprolineME705309--0.79132.06571
Indoleacetic acidIndoleacetic acidME705381--10.11176.07085
3,5-Dimethoxyphenol-ME705298--10.12155.07066
Indolelactic acidIndolelactic acidME705383--10.2206.08166
1,11-Undecanedicarboxylic acidTridecanedioic acidME705283--10.23245.16514
All-trans-retinoic acidRetinoic acidME705326--10.31301.21232
ThymidineThymidineME705460--10.37243.08799
Azelaic acidAzelaic acidME705334--10.45211.09454
Indole-3-carboxylic acidIndole-3-carboxylic acidME705380--10.55162.05531
PropanalPropanalME705435--10.6959.04954
N,N-DimethylanilineN,N-DimethylanilineME705408--10.79122.09639
Traumatic acidTraumatic acidME705462--10.86229.14151
IndoleIndoleME705378--10.92118.0651
Sebacic acidSebacic acidME705451--10.92225.10037
AndrostenedioneAndrostenedioneME705329--11.01309.17983
SuccinylacetoneSuccinylacetoneME705458--11.1159.0655
TryptophanolTryptophanolME705464--11.16144.08069
Quinaldic acidQuinaldic acidME705443--11.2174.05831
3-Cresotinic acid-ME705300--11.27153.05489
5-Hydroxyindoleacetic acid5-Hydroxyindoleacetic acidME705313--11.38192.06599
Propionic acidPropionic acidME705436--1.1575.04445
UreaUreaME705467--11.6761.04006
2-Phenylbutyric acid2-Phenylbutyric acidME705295--11.73165.09126
DiacetylDiacetylME705352--11.9787.04453
L-GlutamineGlutamineME705393--12.44129.06971
Coproporphyrin ICoproporphyrin IME705342--12.46328.14166
Phenylacetic acidPhenylacetic acidME705427--12.46137.05984
2-Phenylaminoadenosine2-PhenylaminoadenosineME705294--12.82359.14924
AnserineAnserineME705331--12.87241.12029
4-Ethylbenzoic acid4-Ethylbenzoic acidME705307--12.91151.0755
PhosphonoacetatePhosphonoacetateME705431--1.3271.00065
Benzoic acidBenzoic acidME705336--1.3762.02405
SphinganineSphinganineME705456--14.04302.30579
PhosphocreatinePhosphocreatineME705430--14.12212.0379
1,3,7-Trimethyluric acid1,3,7-Trimethyluric acidME705285--14.4211.08692
Alpha-Aspartyl-lysineAsp-LysME705327--14.42262.14411
UridineUridineME705469--14.89245.07869
SpermineSpermineME705455--1.49203.22338
Ureidosuccinic acidN-Carbamoylaspartic acidME705468--14.9177.05475
DigoxinDigoxinME705353--15.1391.22005
2,4-Diaminobutyric acid2,4-Diaminobutyric acidME705288--15.21119.08544
Pregnenolone sulfatePregnenolone sulfateME705434--15.21397.20119
Stearic acidStearic acidME705457--15.57285.27941
InosineInosineME705384--15.73269.07872
EthanolamineEthanolamineME705359--15.8362.06046
(R)-Lipoic acidLipoic acidME705282--1.59207.05116
2-Hydroxycaproic acid2-Hydroxyhexanoic acidME705292--16.65133.08597
AndrosteroneAndrosteroneME705330--17.92291.23229
Isobutyric acidIsobutyric acidME705385--17.9789.06005
Homogentisic acidHomogentisic acidME705373--1.87169.05868
Shikimic acidShikimic acidME705453--1.9175.0579
2-Furoylglycine2-FuroylglycineME705291--1.92170.04283
L-ArginineArginineME705389--1.98175.11913
MaltitolMaltitolME705406--1.99367.12104
L-HistidineHistidineME705394--2156.07697
L-ValineValineME705403--2.03118.08603
Homo-L-arginineHomoarginineME705371--2.04189.13497
L-CarnitineCarnitineME705391--2.04162.11263
Glycerophosphocholinesn-Glycero-3-phosphocholineME705363--2.07258.11024
D-AlanineD-AlanineME705346--2.0890.0552
2-Pyrrolidinone2-PyrrolidinoneME705296--2.0986.06044
SaccharopineSaccharopineME705448--2.1277.13985
L-Glutamic acidGlutamic acidME705392--2.11148.06049
CiticolineCDP-cholineME705341--2.18489.11498
L-ProlineProlineME705400--2.18116.07056
SorbitolSorbitolME705454--2.19183.08648
TiglylglycineTiglylglycineME705461--22.12158.08137
N-Acetyl-L-alanineN-AcetylalanineME705410--22.16132.06555
Adipic acidAdipic acidME705324--2.24129.05452
GlycerolGlycerolME705362--2.2693.05477
Phosphoric acidPhosphoric acidME705432--2.2698.98433
5-Hydroxymethyl-4-methyluracil5-Hydroxymethyl-4-methyluracilME705314--2.29157.06092
Asymmetric dimethylarginineDimethylarginineME705333--2.3203.15054
HomocitrullineHomocitrullineME705372--2.31190.11903
N-Acetylneuraminic acidN-Acetylneuraminic acidME705413--2.53310.11431
Nicotinamide ribotideNicotinamide ribotideME705418--2.56335.06401
AcrylamideAcrylamideME705320--2.5772.04489
N-AcetylputrescineN-AcetylputrescineME705414--2.57131.11788
GlycylprolineGly-ProME705365--2.58173.09235
Cytidine monophosphateCMPME705344--2.69324.05949
N-Acetyl-D-glucosamineN-AcetylglucosamineME705409--2.71222.09762
2,5-Furandicarboxylic acid2,5-Furandicarboxylic acidME705289--2.74157.0109
L-KynurenineKynurenineME705395--2.81209.09257
NiacinamideNiacinamideME705417--2.82123.05523
Aminoadipic acidAminoadipic acidME705328--2.83162.07613
DL-2-aminooctanoic acid2-Aminocaprylic acidME705357--2.98160.13338
ADPADPME705325--3428.03683
HydroquinoneHydroquinoneME705374--3.12111.04398
PyrimidinePyrimidineME705439--3.1281.04511
Pipecolic acidPipecolic acidME705433--3.13130.08621
N6-Acetyl-L-lysineN6-AcetyllysineME705415--3.19189.12361
Uridine 5'-monophosphateUMPME705470--3.19325.04341
Guanosine 5'-diphosphateGDPME705369--3.2444.03172
3-Hexenedioic acid3-Hexenedioic acidME705301--3.26145.04963
CytosineCytosineME705345--3.28112.05044
7-Methylguanosine7-MethylguanosineME705318--3.31299.12867
CytidineCytidineME705343--3.36244.09309
ImidazoleImidazoleME705377--3.3969.04572
DihydrothymineDihydrothymineME705354--3.44129.06591
TrimethylamineTrimethylamineME705463--3.4860.0812
Adenosine monophosphateAMPME705322--3.53348.07035
Dimethyl sulfoneDimethyl sulfoneME705355--3.5495.02424
D-Lactic acidD-Lactic acidME705347--3.5491.03943
L-MethionineMethionineME705397--3.55150.05808
L-LysineLysineME705396--3.56147.11295
GluconolactoneGluconolactoneME705361--3.57179.04848
NaproxenNaproxenME705416--3.57231.09864
PyridinePyridineME705438--3.5780.04992
S-AdenosylhomocysteineS-AdenosylhomocysteineME705447--3.58385.12958
4-Aminophenol4-AminophenolME705306--3.59110.06035
Acetic acidAcetic acidME705319--3.661.02885
GuanineGuanineME705367--3.62152.05686
Pyroglutamic acidPyroglutamic acidME705440--3.62130.04987
L-ThreonineThreonineME705401--3.64120.06551
OxypurinolOxypurinolME705421--3.66153.04079
Xanthurenic acidXanthurenic acidME705473--3.72206.04827
Mevalonic acidMevalonic acidME705407--3.74149.08093
UracilUracilME705466--3.82113.03448
m-Coumaric acidtrans-m-Coumaric acidME705405--3.85165.05458
Phenylpropiolic acidPhenylpropiolic acidME705429--3.87147.04406
N-Acetylglutamic acidN-Acetylglutamic acidME705412--3.92190.07139
3-NitrotyrosineNitrotyrosineME705303--3.99227.06635
RibothymidineRibothymidineME705446--5.23259.09275
3,4-Dihydroxyphenylglycol3,4-DihydroxyphenylglycolME705297--5.3171.06306
Paracetamol sulfateParacetamol sulfateME705425--5.3232.02694
4-Pyridoxic acid4-Pyridoxic acidME705310--5.93184.059
WarfarinWarfarinME705472--5.94309.11174
DeoxyguanosineDeoxyguanosineME705349--6.03268.1041
4-Aminohippuric acid4-Aminohippuric acidME705305--6.1195.0768
p-Aminobenzoic acidp-Aminobenzoic acidME705422--6.14138.05446
GuanosineGuanosineME705368--6.2284.0994
HypoxanthineHypoxanthineME705376--6.21137.04581
Propranolol-ME705437--6.24260.16006
Guanosine monophosphateGMPME705370--6.25364.06578
LoratadineLoratadineME705404--6.27383.14666
PhenylacetylglycinePhenylacetylglycineME705428--6.31194.08159
Adenylsuccinic acidAdenylsuccinic acidME705323--6.4464.08177
o-Tyrosineo-TyrosineME705420--6.46182.08155
L-PhenylalaninePhenylalanineME705399--6.81166.08632
p-CresolP-CresolME705423--6.81131.04925
Cinnamic acidtrans-Cinnamic acidME705340--6.82149.05995
CarnosineCarnosineME705338--6.83227.1045
DeoxycytidineDeoxycytidineME705348--6.87228.09957
5-Hydroxy-L-tryptophan5-Hydroxy-tryptophanME705312--7221.09268
SalicinSalicinME705449--7.01287.10661
RanitidineRanitidineME705444--7.02315.15707
Glycyl-L-leucineGly-LeuME705364--7.07189.12382
Pantothenic acidPantothenic acidME705424--7.09220.11849
Dimethylprotoporphyrin IX dimethyl ester-ME705356--7.1591.29804
NormetanephrineNormetanephrineME705419--7.1184.09741
DeoxyinosineDeoxyinosineME705350--7.29253.10111
2,3-Diaminopropionic acid2,3-Diaminopropionic acidME705287--7.3105.07009
5'-Methylthioadenosine5'-MethylthioadenosineME705311--7.34298.09735
UmbelliferoneUmbelliferoneME705465--7.34163.04282
AdenineAdenineME705321--7.35136.06191
Sulfolithocholic acidLithocholic acid sulfateME705459--7.51457.26526
ScopolamineScopolamineME705450--7.54304.15105
3-Methylindole3-MethylindoleME705302--7.61132.08092
Indoleacrylic acidIndoleacrylic acidME705382--7.61188.07079
L-TryptophanTryptophanME705402--7.61205.09754
L-Aspartyl-L-phenylalanineAsp-PheME705390--7.81281.11393
ChlorpheniramineChlorphenamineME705339--7.84275.1247
2-Aminobenzoic acid2-Aminobenzoic acidME705290--7.88138.05515
DoxylamineDoxylamineME705358--7.91271.17671
PyruvaldehydePyruvaldehydeME705442--7.9273.02875
5-Methoxytryptophan5-MethoxytryptophanME705316--7.95235.1089
L-AcetylcarnitineCAR 2:0ME705388--7.96204.12363
HydroxykynurenineHydroxykynurenineME705375--7.99225.08765
N-Acetyl-L-tyrosineN-AcetyltyrosineME705411--8224.09241
AspartameAspartameME705332--8.02295.12945
Kynurenic acidKynurenic acidME705387--8.15190.05036
Flavin mononucleotideFMNME705360--8.2457.11293
GuaifenesinGuaifenesinME705366--8.25199.08701
1,3-Dimethyluracil1,3-DimethyluracilME705286--8.27141.06599
1,3,5-Trimethoxybenzene1,3,5-TrimethoxybenzeneME705284--8.29169.07625
RiboflavinRiboflavinME705445--8.34377.14626
3-Aminoisobutanoic acid3-Aminoisobutanoic acidME705299--8.42104.06215
2-Hydroxyphenethylamine2-HydroxyphenethylamineME705293--8.64138.0915
PhenylacetaldehydePhenylacetaldehydeME705426--8.64121.06469
BiotinBiotinME705337--8.7245.09601
3a,6b,7b-Trihydroxy-5b-cholanoic acidbeta-Muricholic acidME705304--8.77409.29275
L-NorleucineNorleucineME705398--8.87132.10202
DextromethorphanDextromethorphanME705351--9.06272.2083
5-Hydroxytryptophol5-HydroxytryptopholME705315--9.25160.07599
BenzocaineBenzocaineME705335--9.27166.08659
Pyrrole-2-carboxylic acidPyrrole-2-carboxylic acidME705441--9.82112.03926
Indole-3-carbinolIndole-3-carbinolME705379--9.83148.07583
4-Hydroxycyclohexylcarboxylic acid4-Hydroxycyclohexylcarboxylic acidME705308--9.88145.07604
SerotoninSerotoninME705452--9.91177.10064
5-Methoxytryptophol5-MethoxytryptopholME705317--9.95192.1023


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