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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
Pyrogallol1,2,3-TrihydroxybenzeneME516269--2.73127.04
2,4-Diaminobutyric acid2,4-Diaminobutyric acidME516169--2.1119.11
2-Methylhippuric acid2-Methylhippuric acidME516268--7.71194.08
cAMP3',5' cyclic AMPME516249--3.26330.22
3-Guanidinopropionic acid 3-Guanidinopropanoic acidME516236--1.06132.14
Indole-3-propionic acid3-Indolepropionic acidME516201--11.38190.22
3-Phenylpropionylglycine3-PhenylpropionylglycineME516175--9.11208.24
p-Hydroxyphenylpyruvate4-Hydroxyphenylpyruvic acidME516265--9.23181.05
5-Aminolevulinic acid5-Amino-levulinic acidME516231--1.04132.07
5-Dodecenoic acid5-Dodecenoic acidME516274--13.23199.17
5-Hydroxy-L-tryptophan5-Hydroxy-tryptophanME516242--3.89221.23
5-Methylcytidine5-MethylcytidineME516183--1.61258.25
6-Aminocaproic acid6-Aminocaproic acidME516196--1.05132.11
AcetylcholineAcetylcholineME516173--1.06147.13
AdenineAdenineME516264--2.84136.1
AdenosineAdenosineME516213--2.86268.25
Adenylosuccinic acidAdenylsuccinic acidME516233--3.99464.08
AlanineAlanineME516261--1.0790.1
Aminoadipic acidAminoadipic acidME516279--1.08162.08
Adenosine 5'-monophosphateAMPME516239--1.42348.07
Arachidonic acidArachidonic acidME516276--14.1305.25
L-ArginineArginineME516224--0.95175.21
L-AsparagineAsparagineME516177--1.58133.06
L-Aspartic acidAspartic acidME516193--1.18134.11
ATPATPME516209--3.11508.01
BetaineBetaineME516219--0.99118.16
BiotinBiotinME516212--7.46245.32
Palmitoyl-l-carnitineCAR 16:0ME516235--13.3400.34
AcetylcarnitineCAR 2:0ME516238--1.51204.21
HexanoylcarnitineCAR 6:0ME516234--8.7260.1
CholesterolCholesterolME516197--12.79387.3
CholineCholineME516251--0.96105.1
L-CitrullineCitrullineME516176--0.98176.2
Cytidine monophosphateCMPME516211--1.19324.21
CreatineCreatineME516252--1.06132.08
CyanocobalaminCyanocobalaminME516250--6.78678.5
L-Cysteic acidCysteic acidME516185--0.96170.17
CytidineCytidineME516217--1.37244.23
CytosineCytosineME516258--0.76112.05
DaidzeinDaidzeinME516237--11.65255.07
2'-Deoxycytidine 5'-monophosphatedCMPME516246--1.1308.07
Dehydrocholic acidDehydrocholic acidME516271--12.15403.25
2-DeoxyadenosineDeoxyadenosineME516210--3.16252.1
DeoxycytidineDeoxycytidineME516204--1.49228.23
2-DeoxyguanosineDeoxyguanosineME516203--3.76268.27
2'-DeoxyuridineDeoxyuridineME516199--2.74229.2
2'-Deoxyguanosine 5'-monophosphatedGMPME516245--1.66348.07
DopamineDopamineME516205--1.73154.15
Gamma-Aminobutyric acidgamma-Aminobutyric acidME516187--0.98104.13
GlucosamineGlucosamineME516259--0.75180.09
L-GlutamineGlutamineME516283--0.79147.08
Reduced glutathioneGlutathioneME516208--1.78308.09
Guanosine 5'-monophosphateGMPME516260--1.46364.07
Guanidineacetic acidGuanidoacetic acidME516184--1.35118.12
Hippuric acidHippuric acidME516195--7.01180.16
HistamineHistamineME516222--0.76112.09
L-HistidineHistidineME516189--1.35156.16
L-HomocysteineHomocysteineME516214--2.05136.05
HypoxanthineHypoxanthineME516253--1.64137
Inosine-5'-monophosphateIMPME516215--1.46349.06
Indole-3-acetic acidIndoleacetic acidME516221--10.03176.1
3-Indoleacrylic acidIndoleacrylic acidME516267--10.89188.07
Indolepyruvic acidIndolepyruvateME516266--8.41204.07
InosineInosineME516256--3.27269.09
IsoleucineIsoleucineME516171--2.48132.18
Isonicotinic acidIsonicotinic acidME516206--1.61124.12
L-KynurenineKynurenineME516179--4.27209.22
L-LeucineLeucineME516191--2.42132.18
LipoamideLipoamideME516240--9.8206.35
L-LysineLysineME516225--0.79147.2
L-MethionineMethionineME516190--1.55150.22
N-Acetyl-L-cysteineN-AcetylcysteineME516207--2.01164.2
N-AcetylglutamineN-AcetylglutamineME516218--1.44189.19
N-Acetyl-L-methionineN-AcetylmethionineME516181--6.16192.26
Nicotinic acidNicotinic acidME516180--1.6124.12
L-NorleucineNorleucineME516174--2.45132.1
NormetanephrineNormetanephrineME516178--1.3184.1
NorvalineNorvalineME516280--1.34118.09
L-OrnithineOrnithineME516284--2.18133.1
Oxidized glutathioneOxidized glutathioneME516243--1.76613.2
Pelargonic acidPelargonic acidME516277--12.31159.14
L-PhenylalaninePhenylalanineME516192--4.48166.2
Phosphoenolpyruvic acidPhosphoenolpyruvic acidME516270--1.49168.99
Pipecolic acidPipecolic acidME516282--1.39130.09
L-ProlineProlineME516188--1.06116.14
PutrescinePutrescineME516227--1.7789.08
PyridoxalPyridoxalME516186--1.49168.13
Pyridoxal 5'-phosphatePyridoxal 5'-phosphateME516220--1.68248.15
Pyroglutamic acidPyroglutamic acidME516281--1.39130.05
S-(5'-Adenosyl)-L-homocysteineS-AdenosylhomocysteineME516248--1.87385.1
Salicyluric acidSalicyluric acidME516278--8.35196.06
SarcosineSarcosineME516202--1.0390.06
SerotoninSerotoninME516228--3.86177.19
Beta-SitosterolSitosterolME516198--13.14415.72
SpermidineSpermidineME516254--0.77146.17
SphinganineSphinganineME516241--13.04302.52
Taurohyodeoxycholic acidTaurohyodeoxycholic acidME516273--11.8500.31
Taurolithocholic acidTaurolithocholic acidME516272--14.43484.31
ThiamineThiamineME516255--1266.12
ThymineThymineME516226--2.73127.12
Trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME516200--2.22132.14
TrimethoprimTrimethoprimME516216--6.05291.3
Trimethylamine N-oxideTrimethylamine N-oxideME516182--176.15
TryptamineTryptamineME516223--6.46161.23
TryptophanTryptophanME516263--5.87205.1
Uridine 5'-monophosphateUMPME516247--1.17325.05
UracilUracilME516262--1.91113.1
L-ValineValineME516194--1.34118.09
2-Aminoimidazole-ME516172--1.4584.06
3-Isobutyl-1-methylxanthine-ME516244--10.12223.25
5-aminosalicylic acid-ME516232--2.91154.15
Ethyl 4-hydroxybenzoate-ME516257--12.38167.18
Ethylmethylacetic acid-ME516275--2.1103.08
Eupatorin-ME516170--13.27345.33
Fmoc-cys(tbu)-OH-ME516229--13.3400.16
L-Carnitine hydrochloride-ME516230--0.99162.1


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
3-Hydroxyphenylpropionic acid3-(3-Hydroxyphenyl)propanoic acidME516318--7.08165.05
3-Hydroxybenzoic acid3-Hydroxybenzoic acidME516292--6.46137.02
4-Hydroxybenzoic acid4-Hydroxybenzoic acidME516297--6.46137.02
AllantoinAllantoinME516303--1.01157.03
Azelaic acidAzelaic acidME516298--9.8187.1
CinnamoylglycineCinnamoylglycineME516287--9.53204.06
Cis-Aconitic acidcis-Aconitic acidME516307--1.73173
Citraconic acidCitraconic acidME516290--1.73129.09
Citramalic acidCitramalic acidME516321--2.15147.03
CitrateCitric acidME516285--1.63191.11
2'-DeoxyinosineDeoxyinosineME516306--3.88251.1
Docosahexaenoic acidDocosahexaenoic acidME516319--14.98327.23
dUMPdUMPME516304--1.47307.03
Flavin adenine dinucleotideFADME516309--6.23784.15
D-FructoseFructoseME516312--1.51179.05
FumarateFumaric acidME516310--1.84115
Gluconic acidGluconic acidME516314--1195.05
GlucoseGlucoseME516315--1.51179.05
D-Glucose 6-phosphateGlucose 6-phosphateME516308--1.02259.02
Glutaric acidGlutaric acidME516322--3.74131.03
Indoxyl sulfateIndoxyl sulfateME516305--6.59212
Isocitric acidIsocitric acidME516288--1.64191.02
L-LactateLactic acidME516294--1.5189.02
Maleic acidMaleic acidME516299--1.88115
Malic acidMalic acidME516311--1.25133.01
Malonic acidMalonic acidME516296--2.29103
Methylmalonic acidMethylmalonic acidME516291--2.11117.02
N-Acetylglutamic acidN-Acetylglutamic acidME516302--1.83188.05
N-Acetyl-L-tryptophanN-Acetyl-tryptophanME516300--9.06245.09
Oxalic acidOxalic acidME516295--1.5189
Phenyllactic acidPhenyllactic acidME516320--8.52165.05
Sebacic acidSebacic acidME516301--11.11201.1
Succinic acidSuccinic acidME516313--2.09117.02
Taurochenodeoxycholic acidTaurochenodeoxycholic acidME516289--12.39498.29
Taurocholic acidTaurocholic acidME516286--10.94514.28
UridineUridineME516293--1.88243.1
2-hydroxy-2-phenylpropanoic acid-ME516316--6.91165.05
p-Hydroxyphenylpropionic acid-ME516317--6.91165.05


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