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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
TriethylamineTriethylamineME543224--21.06102,12776
2,3-Diaminopropionic acid2,3-Diaminopropionic acidME543080--11.95105,06991
BenzaldehydeBenzaldehydeME543115--5.27107,04922
L-ProlineProlineME543170--1.14116,0707
Alpha-ketoisovaleric acidKetoisovaleric acidME543109--14.16117,05717
IndoleIndoleME543151--6.15118,06518
L-ValineValineME543173--1.33118,08638
Succinic acidSuccinic acidME543213--1.28119,0353
ErythroseErythroseME543137--4.68121,03965
PhenylacetaldehydePhenylacetaldehydeME543195--12.46121,06488
Benzoic acidBenzoic acidME543116--2.7123,04404
NiacinamideNiacinamideME543184--2.28123,0553
L-GlutamineGlutamineME543165--10.6129,06994
Pyroglutamic acidPyroglutamic acidME543205--1.71130,04991
N-AcetylputrescineN-AcetylputrescineME543181--1.13131,11799
CreatineCreatineME543123--1.15132,07716
3-Methylindole3-MethylindoleME543092--14.17132,08088
L-NorleucineNorleucineME543168--3.23132,10192
2-Hydroxycaproic acid2-Hydroxyhexanoic acidME543085--15.18133,08682
L-Malic acidMalic acidME543166--4.48135,03011
AdenineAdenineME543105--1.28136,06179
HypoxanthineHypoxanthineME543149--4.76137,04583
Threonic acidThreonic acidME543219--1.88137,04588
Phenylacetic acidPhenylacetic acidME543196--4.64137,06442
1-Methylnicotinamide1-Methyl nicotinamideME543076--9.66138,08079
Urocanic acidUrocanic acidME543231--4.51139,05029
2-Hydroxybutyric acid2-Hydroxybutyric acidME543084--21.11143,00172
AlloxanAlloxanME543107--0.79143,01848
L-Glutamic acidGlutamic acidME543164--6.25148,05131
Indole-3-carbinolIndole-3-carbinolME543152--5.27148,0761
Terephthalic acidTerephthalic acidME543217--20.33149,02327
Citramalic acidCitramalic acidME543121--8.56149,04487
Cinnamic acidtrans-Cinnamic acidME543119--5.27149,05978
Trans-Cinnamic acidtrans-Cinnamic acidME543221--14.2149,0601
L-MethionineMethionineME543167--5.28150,06286
Isoguanine-ME543158--24.17152,05686
GuanineGuanineME543145--4.47152,05689
2-Hydroxyadenine2-HydroxyadenineME543083--0.51152,05736
AcetaminophenAcetaminophenME543102--5.85152,07063
2-Phenylglycine2-PhenylglycineME543087--2.32152,07097
PhenylpropanolaminePhenylpropanolamineME543197--7.49152,1073
OxypurinolOxypurinolME543190--2.48153,04074
2-Hydroxy-3-methylbutyric acid2-Hydroxy-3-methylbutyric acidME543082--21.12157,01729
2,5-Furandicarboxylic acid2,5-Furandicarboxylic acidME543081--5.07157,01758
SuccinylacetoneSuccinylacetoneME543214--19.08159,06525
TryptamineTryptamineME543226--9.58161,09883
Indole-3-carboxylic acidIndole-3-carboxylic acidME543153--1.31162,05033
L(-)-Nicotine pestanalNicotineME543160--4.56163,12313
AcetylcysteineN-AcetylcysteineME543104--1.11164,02956
6-Dimethylaminopurine6-DimethylaminopurineME543099--1.16164,09194
m-Coumaric acidtrans-m-Coumaric acidME543175--2.7165,05465
RhamnoseRhamnoseME543207--8.4165,07612
L-PhenylalaninePhenylalanineME543169--5.27166,08632
3-Methoxyphenylacetic acid-ME543091--14.21167,07043
3-Phenoxypropionic acid-ME543093--2.31167,07966
Perillic acidPerillic acidME543194--0.3167,10524
PyridoxalPyridoxalME543202--4.77168,06333
1,3,5-Trimethoxybenzene1,3,5-TrimethoxybenzeneME543073--7169,07647
NorepinephrineNorepinephrineME543185--1.49170,08127
1-Methylhistidine1-MethylhistidineME543075--14.34170,09664
3,4-Dihydroxyphenylglycol3,4-DihydroxyphenylglycolME543090--2.31171,06313
DL-a-glycerophosphate-ME543134--23.28173,01221
Dehydroascorbic acidL-Dehydroascorbic acidME543126--0.35175,01856
Cis-Aconitic acidcis-Aconitic acidME543120--6.29175,0191
L-ArginineArginineME543162--1.1175,11921
Indoleacetic acidIndoleacetic acidME543154--10.27176,0707
D-Glucurono-6,3-lactoneGlucuronolactoneME543125--21.51177,03421
Ureidosuccinic acidN-Carbamoylaspartic acidME543227--12.92177,05476
2-Isopropylmalic acid2-Isopropylmalic acidME543086--8.56177,07649
GluconolactoneGluconolactoneME543139--1.43179,04865
5-Phenylvaleric acid5-Phenylvaleric acidME543097--13.23179,10676
GlucosamineGlucosamineME543140--7.24180,08081
L-TyrosineTyrosineME543172--2.69182,08125
o-Tyrosineo-TyrosineME543188--4.78182,08156
SorbitolSorbitolME543209--13.83183,08073
NormetanephrineNormetanephrineME543186--5.58184,09715
Indoleacrylic acidIndoleacrylic acidME543155--6.15188,07074
Glycyl-L-leucineGly-LeuME543144--15.26189,12759
Diaminopimelic acidDiaminopimelic acidME543132--10.26191,10462
5-Methoxytryptophol5-MethoxytryptopholME543096--9.84192,10176
Methylhippuric acidMethylhippuric acidME543178--7.6194,08148
4-Aminohippuric acid4-Aminohippuric acidME543094--5.03195,07425
CaffeineCaffeineME543118--6.74195,08777
Homoveratric acidHomoveratric acidME543148--7.89197,0785
L-DopaDOPAME543163--5.35198,07392
Syringic acidSyringic acidME543215--6.36199,05789
5-Dodecenoic acid5-Dodecenoic acidME543095--16.47199,16947
Asymmetric dimethylarginineDimethylarginineME543113--11.59203,1483
SpermineSpermineME543210--0.91203,22338
L-AcetylcarnitineCAR 2:0ME543161--1.26204,12318
L-TryptophanTryptophanME543171--6.15205,09718
Pantothenic acidPantothenic acidME543191--5.58220,11818
IbuprofenIbuprofenME543150--10.6229,12016
Traumatic acidTraumatic acidME543222--9.04229,14208
MelatoninMelatoninME543177--6.61233,1285
3,4,5-Trimethoxycinnamic acid3,4,5-Trimethoxycinnamic acidME543089--8.56239,08917
AnserineAnserineME543111--11.04241,12048
ThymidineThymidineME543220--8.71243,08762
UridineUridineME543228--12.92245,07853
BiotinBiotinME543117--7.16245,09616
N1-AcetylspermineN1-AcetylspermineME543182--14.42245,22692
IsovalerylcarnitineCAR 4:0;3MeME543159--6.58246,17015
Pyridoxal 5'-phosphatePyridoxal 5'-phosphateME543203--10.12248,03465
DeoxyadenosineDeoxyadenosineME543127--4.73252,1098
DiphenhydramineDiphenhydramineME543133--14.45256,17031
Glycerophosphocholinesn-Glycero-3-phosphocholineME543142--1.17258,11059
Alpha-Aspartyl-lysineAsp-LysME543108--12.65262,14407
Alpha-N-phenylacetyl-L-glutaminealpha-N-PhenylacetylglutamineME543110--1.13265,11214
DeoxyguanosineDeoxyguanosineME543130--4.64268,10415
MetoprololMetoprololME543179--11.67268,18894
InosineInosineME543156--13.82269,07843
EstroneEstroneME543138--14.49271,16741
DoxylamineDoxylamineME543135--11.99271,19048
Heptadecanoic acidMargaric acidME543147--24.3271,26384
DextromethorphanDextromethorphanME543131--14.45272,20131
Linoleic acidLinoleic acidME543174--16.83281,24783
Elaidic acidElaidic acidME543136--18.18283,26347
GuanosineGuanosineME543146--4.78284,09905
AspartameAspartameME543112--6.54295,12832
17a-Ethynylestradiol17alpha-Ethinyl estradiolME543079--14.75297,18303
7-Methylguanosine7-MethylguanosineME543101--6.17299,12724
SphinganineSphinganineME543211--11.94302,30586
QuercetinQuercetinME543206--1.71303,05752
GlutathioneGlutathioneME543141--1.41308,09143
Octadecanedioic acidOctadecanedioic acidME543189--18.43315,25376
Uridine 5'-monophosphateUMPME543229--1.68325,03925
Cyclic AMP3',5' cyclic AMPME543124--4.77330,06004
11a-Hydroxyprogesterone11alpha-HydroxyprogesteroneME543077--11.03331,21976
DeoxycorticosteroneDeoxy-corticosteroneME543129--11.3331,21987
17-Hydroxyprogesterone17alpha-HydroxyprogesteroneME543078--14.96331,22588
5-Thymidylic aciddTMPME543098--7.13345,04355
MedroxyprogesteroneMedroxyprogesteroneME543176--14.47345,24115
Adenosine monophosphateAMPME543106--6.19348,07147
Tricosanoic acidTricosylic acidME543223--5.22355,36576
CortisolCortisolME543122--14.15363,21541
TetrahydrocortisoneTetrahydrocortisoneME543218--14.6365,23101
Vitamin D3Vitamin D3ME543233--19.13385,35175
7-Ketocholesterol7-Oxo-cholesterolME543100--21.05401,34279
Nutriacholic acid7-Ketolithocholic acidME543187--20.32413,26774
Deoxycholic acid glycine conjugateGlycodeoxycholic acidME543128--17.3450,32076
VerapamilVerapamilME543232--14.66455,29924
Taurodeoxycholic acidTaurodeoxycholic acidME543216--15.21500,29547
1-Butanol1-ButanolME543074--16.4757,07012
PropanalPropanalME543199--0.7959,04934
TrimethylamineTrimethylamineME543225--1.0960,08105
Uridine diphosphate-N-acetylglucosamineUDP-N-acetylglucosamineME543230--20.44608,09591
Acetic acidAcetic acidME543103--8.961,02854
RutinRutinME543208--19.4611,17027
NADHNADHME543183--20.98666,13753
PC(16:0/16:0)PC 16:0/16:0ME543192--17.25734,5713
N,N-DimethylformamideN,N-DimethylformamideME543180--0.7874,06018
GlycineGlycineME543143--7.6176,03949
AzythromycinAzithromycinME543114--16.28771,48943
Protocatechuic acidProtocatechuic acidME543200--0.7978,02277
PC(18:1(9Z)/18:1(9Z))PC 18:1(9Z)/18:1(9Z)ME543193--13.54786,60146
PyridinePyridineME543201--18.4280,04961
PyrimidinePyrimidineME543204--1.1481,04499
2-Pyrrolidinone2-PyrrolidinoneME543088--1.1486,06022
Isobutyric acidIsobutyric acidME543157--5.2889,05977
Phosphoric acidPhosphoric acidME543198--1.2698,98419
SphingosineSphingosineME543212--17.59-


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