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Analysis: UPLC UNSPECIFIED ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
Adenosine monophosphateAMPME5580846083C000202.33348.1
Pyruvic acidPyruvic acidME5581931060C000228.36887
L-glutamic acidGlutamic acidME55806833032C000253.284148.1
Oxoglutaric acid2-Oxoglutaric acidME55819951C000269.469145
Acetic acidAcetic acidME558260176C000333.47659
GlycineGlycineME558128750C000371.4176
L-alanineAlanineME5580745950C000411.70190
Succinic acidSuccinic acidME5582321738118C000425.994117
L-lysineLysineME5580635962C000470.823147.1
L-aspartic acidAspartic acidME5580955960C000494.659134
L-arginineArginineME5580656322C000620.849175.1
L-glutamineGlutamineME5580675961C000641.524147.1
L-serineSerineME5580775951C000651.433106
L-methionineMethionineME5581496137C000733.646150.1
OrnithineOrnithineME5580666262C000770.791133.1
L-tryptophanTryptophanME5581666305C000784.93205.1
L-phenylalaninePhenylalanineME5582506140C000794.75166.1
L-tyrosineTyrosineME5580906057C000823.358182.1
Beta-alaninebeta-AlanineME558073239C000991.64890
Fumaric acidFumaric acidME558113444972C001226.666117
L-leucineLeucineME5581556106C001234.328130.1
L-histidineHistidineME5580646274C001350.819156.1
N-acetyl-d-glucosamineN-Acetyl-D-glucosamineME558160439174C001403.808220.1
Alpha-ketoisovaleric acidKetoisovaleric acidME55812249C001419.35117
L-prolineProlineME558135145742C001482.387116.1
L-malic acidMalic acidME558104222656C001495.693135
L-asparagineAsparagineME5580926267C001523.409133.1
4-hydroxybenzoic acid4-Hydroxybenzoic acidME558101135C001565.22139
Citric acidCitric acidME558190311C001587.579191
Glycolic acidGlycolic acidME558132757C001602.71575
Propanoic acidPropionic acidME5581611032C001634.39873
Phenylpyruvic acidPhenylpyruvic acidME558125997C0016610.03165
Nonadeca-10z-enoic acidNonadeca-10Z-enoic acidME5582365312513C0017413.323295.3
Benzoic acidBenzoic acidME558109243C001806.349123
D-xyloseXyloseME558156135191C001813.902149.1
L-valineValineME5581436287C001833.284116.1
L-lactic acidLactic acidME558085107689C001863.36189
L-threonineThreonineME5580786288C001881.822120.1
D-gluconolactoneGluconolactoneME5581317027C001981.886177
D-maltose and alpha-lactose-ME558147-C00208/C002433.286341.1
Oxalic acidOxalic acidME558253971C002096.44589
SarcosineSarcosineME5580721088C002131.55590
Arachidonic acidArachidonic acidME558226444899C0021912.511303.2
D-glucoseGlucoseME55814664689C002213.37179.1
Protocatechuic acidProtocatechuic acidME55809372C002304.655155
KetoleucineKetoleucineME55812370C0023310.014131.1
Butyric acidButyric acidME558167264C002465.43687.1
Palmitic acidPalmitic acidME558258985C0024912.98255.2
Nicotinic acidNicotinic acidME558086938C002534.027124
Glyceric acidGlyceric acidME558134439194C002582.359105
N-acetylneuraminic acidN-Acetylneuraminic acidME558142445063C002702.237308.1
CreatineCreatineME558079586C003001.97132.1
D-xyluloseL-RibuloseME55815712358757C003104.186149.1
Isocitric acidIsocitric acidME5581911198C003117.274191
CarnitineCarnitineME55823710917C003181.688162.1
CitrullineCitrullineME5581309750C003271.723176.1
Gamma-aminobutyric acidgamma-Aminobutyric acidME558076119C003341.767104.1
Malonic acidMalonic acidME558170867C003835.942103
CarnosineCarnosineME558071439224C003860.823227.1
L-isoleucineIsoleucineME5581546306C004074.154130.1
L-pipecolic acidPipecolic acidME558137439227C004082.74128.1
Cis-aconitic acidcis-Aconitic acidME558183643757C004176.14173
5-aminolevulinic acid5-Amino-levulinic acidME558145137C004303.375130.1
Glutaric acidGlutaric acidME558114743C004896.329133
L-cystineCystineME55806967678C004912.391241
Shikimic acidShikimic acidME5581408742C004932.774173.1
RhamnoseRhamnoseME55815825310C005074.259163.1
Guanidoacetic acidGuanidoacetic acidME558129763C005811.656116.1
P-hydroxyphenylacetic acid4-Hydroxyphenylacetic acidME558164127C006424.947151
3-methyl-2-oxovaleric acid3-Methyl-2-oxovaleric acidME55812447C006719.915131.1
Cholic acidCholic acidME558208221493C0069510.291407.3
Oleic acidOleic acidME558234445639C0071213.054281.3
Valeric acidValeric acidME5581747991C008036.6101.1
Citramalic acidCitramalic acidME5582331081C008155.96147
Glucaric acidGlucaric acidME55809633037C008185.004211
Tartaric acidTartaric acidME558172444305C008985.188149
Indoleacetic acidIndoleacetic acidME558112802C009546.725176.1
Hydroxypropionic acidHydroxypropionic acidME55808168152C010132.93391
DimethylglycineDimethylglycineME558075673C010261.679104.1
N-acetyl-l-aspartic acidN-Acetylaspartic acidME55810565065C010425.623176
TrehaloseTrehaloseME5582577427C0108310.626341.1
3-hydroxybutyric acid3-Hydroxybutyric acidME55814892135C010893.575103
4-hydroxyphenylpyruvic acid4-Hydroxyphenylpyruvic acidME558119979C011798.689181
AnserineAnserineME558070112072C012620.828241.1
Maleic acidMaleic acidME558177444266C013846.513115
Gallic acidGallic acidME558089370C014243.184171
Stearic acidStearic acidME5582595281C0153013.599283.3
Decanoic acidCapric acidME5582102969C0157111.019171.1
Caproic acidCaproic acidME5581878892C015857.764115.1
Hippuric acidHippuric acidME558103464C015865.664180.1
Linoleic acidLinoleic acidME5582245280450C0159512.589279.2
Nonanoic acidPelargonic acidME5582568158C0160110.555157.1
Phthalic acidPhthalic acidME5581821017C016066.676165
Threonic acidThreonic acidME5580805460407C016202.049137
But-2-enoic acidCrotonic acidME558097637090C017715.19187
Pyroglutamic acidPyroglutamic acidME5581447405C018793.286128
Glycocholic acidGlycocholic acidME55820910140C019219.825464.3
Mandelic acidMandelic acidME558169439616C019845.833151
Methylmalonic acidMethylmalonic acidME558126487C021705.997119
Glutaconic acidGlutaconic acidME5581535280498C022143.776129
Citraconic acidCitraconic acidME558178643798C022266.849129
D-fructoseFructoseME558159439709C023363.829179.1
Trans-aconitic acidAcetylcholineME558115444212C023416.235175
L-homocitrullineHomocitrullineME55808365072C024272.272190.1
Chenodeoxycholic acidChenodeoxycholic acidME55824910133C0252810.969391.3
Taurolithocholic acidTaurolithocholic acidME55820253477716C0259210.3482.3
D-2-hydroxyglutaric acidD-2-Hydroxyglutaric acidME558127439391C026305.959149
Isobutyric acidIsobutyric acidME5581686590C026325.24587.1
Pimelic acidPimelic acidME558184385C026566.852159.1
Methionine sulfoxideMethionine sulfoxideME558243158980C029891.71164
PalmitoylcarnitineCAR 16:0ME55823911953816C0299011.66400.3
8,11,14-eicosatrienoic acidDihomo-gamma-linolenic acidME5582275280581C0324212.729305.3
Hydroxyphenyllactic acidHydroxyphenyllactic acidME5580949378C036724.683183.1
Lithocholic acidLithocholic acidME5582169903C0399011.638375.3
Alpha-n-phenylacetyl-l-glutaminealpha-N-PhenylacetylglutamineME55817192258C041488.802265.1
Deoxycholic acidDeoxycholic acidME558261222528C0448311.143391.3
Taurocholic acidTaurocholic acidME5581896675C051227.61514.3
L-alpha-aminobutyric acid2S-Aminobutyric acidME55813364956C051452.25104.1
Fructose 1,6-bisphosphateFructose 1,6-bisphosphateME55825410267C053787.677339
Taurodeoxycholic acidTaurodeoxycholic acidME5581942733768C054639.16498.3
Glycodeoxycholic acidGlycodeoxycholic acidME55821322833539C0546410.854448.3
Taurochenodeoxycholic acidTaurochenodeoxycholic acidME558195387316C054658.8498.3
Glycochenodeoxycholic acidGlycochenodeoxycholic acidME55821212544C0546610.626448.3
Homovanillic acidHomovanillic acidME5581621738C055824.685181.1
Hydrocinnamic acidHydrocinnamic acidME558117107C056297.585151.1
Coumaric acid and 4-hydroxycinnamic acid-ME558111-C05838/C008116.127165
Ortho-hydroxyphenylacetic acid-ME55810211970C058525.819153
Pyrrole-2-carboxylic acidPyrrole-2-carboxylic acidME55809812473C059425.393112
2-hydroxybutyric acid2-Hydroxybutyric acidME558151440864C059844.325103
Adipic acidAdipic acidME558180196C061046.504145.1
Octanoic acidCaprylic acidME558201379C064239.883143.1
Myristic acidMyristic acidME55821811005C0642412.349227.2
Alpha-linolenic acidalpha-Linolenic acidME5582235280934C0642712.197277.2
Eicosapentaenoic acid epaEPAME558225446284C0642812.2301.2
Docosahexaenoic acid dhaDHAME558228445580C0642912.381327.2
Phenylacetic acidPhenylacetic acidME558110999C070866.774137.1
Ursodeoxycholic acidUrsodeoxycholic acidME55820531401C0788010.061391.3
Azelaic acidAzelaic acidME5581202266C082617.773189.1
Isovaleric acidIsovaleric acidME55817310430C082626.368101.1
Sebacic acidSebacic acidME5581215192C082778.336203.1
Suberic acidSuberic acidME55825510457C082787.272173.1
Palmitoleic acidPalmitoleic acidME558221445638C0836212.451253.2
Petroselinic acid6-Octadecylenic acidME55823511634C0836313.157281.3
Ricinoleic acidRicinoleic acidME5582155282942C0836511.49297.3
BenzamideBenzamideME5582522331C0981510.65122.1
Picolinic acidPicolinic acidME5581001018C101645.753124
3,4-dihydroxyhydrocinnamic acid3,4-Dihydroxyhydrocinnamic acidME558091348154C104473.264183.1
Glycolithocholic acidGlycolithocholic acidME55821772222C1130110.62512.3
Muro-cholic acidMurideoxycholic acidME5582035283821C155159.74391.3
Taurohyocholic acidTaurohyocholic acidME558265131750644C155166.78514.3
Docosapentaenoic acid dpaDPAME5582295497182C1651312.6329.3
Adrenic acidAdrenic acidME5582315497181C1652712.921331.3
Pentadecanoic acidPentadecylic acidME55822013849C1653712.669241.2
Tridecanoic acidTridecylic acidME55821412530C1707612.034213.2
A-muricholic acid and b-muricholic acidMuricholic acidME5581985283852C176479.22407.3
Isolithocholic acidIsolithocholic acidME558211164853C1765811.248375.3
Heptanoic acidHeptylic acidME5581928094C177148.92129.1
Ethylmethylacetic acid-ME5581078314C183196.174101.1
2-hydroxy-3-methylbutyric acid2-Hydroxy-3-methylbutyric acidME55809999823NA5.338119.1
2-phenylpropionate2-PhenylpropanoateME55811610296NA7.583151.1
3- 3-hydroxyphenyl -3-hydroxypropanoic acid3-(3-Hydroxyphenyl)-3-hydroxypropanoic acidME558163102959NA4.65181.1
3-hydroxyisovaleric acid3-Hydroxyisovaleric acidME55815269362NA4.293117.1
3-indolepropionic acid3-Indolepropionic acidME5581183744NA7.264190.1
3-methyladipic acid3-Methyladipic acidME5581856999745NA7.002159.1
AcetylglycineN-AcetylglycineME55813610972NA2.849116
Alpha-hydroxyisobutyric acid2-Hydroxyisobutyric acidME55815011671NA3.91103
Docosapentaenoic acid 22n-6Docosapentaenoic acid (22n-6)ME5582306441454NA12.748329.3
Erythronic acidErythronic acidME5581382781043NA2.05135
Glycohyocholic acidGlycohyocholic acidME55826371361462NA9.149464.6
Glycoursodeoxycholic acidGlycoursodeoxycholic acidME55820012310288NA9.453448.3
GlycylprolineGly-ProME5580823013625NA2.702173.1
Hyodeoxycholic acidHyodeoxycholic acidME5582069963687NA10.2391.3
Isocaproic acidIsocaproic acidME55818612587NA7.592115.1
LinoleylcarnitineCAR 18:2ME5582416450015NA11.44424.3
MalonylcarnitineCAR DC3:0ME55823891825606NA4.978248.1
MethylcysteineMethylcysteineME55808724417NA3.169136
Methylglutaric acidMethylglutaric acidME55818112284NA6.737145.1
Methylmalonylcarnitine c4dcCAR DC3:0;2MeME558244-NA5.36262.1
Methylsuccinic acidMethylsuccinic acidME5581796950476NA6.342131
N-acetylglutamineN-AcetylglutamineME558141182230NA2.792187.1
N-acetylserineN-AcetylserineME55813965249NA2.659146.1
N-methylnicotinamideN-MethylnicotinamideME55817564950NA6.774135.1
Oleylcarnitine c18:1CAR 18:1ME55824046907933NA11.76426.4
Phenyllactic acidPhenyllactic acidME5581763848NA6.703165.1
StearylcarnitineCAR 18:0ME55824252922056NA11.71428.4
Taurohyodeoxycholic acidTaurohyodeoxycholic acidME558262119046NA7.38498.7
Tauroursodeoxycholic acidTauroursodeoxycholic acidME55818812443252NA7.28498.3
10-trans-heptadecenoic acid-ME5582225312434-12.829267.4
2,2-dimethyladipic acid-ME558247--6.84173.1
2-methyl-4-pentenoic acid2-Methyl-4-pentenoic acidME558108549519-6.546115.1
2-phenylglycine2-PhenylglycineME5580883866-4.087152.1
3-aminosalicylic acid3-Aminosalicylic acidME55816568443-4.949152
3-dhca3-Dehydrocholic acidME5581975283956-9.979405.3
7-dhca7-Ketodeoxycholic acidME558196188292-9.059405.3
7ketolca-ME55824853477693-10.352389.3
9-pentadecenoic acid-ME5582196365140-12.148239.2
Bhyodeoxycholic acidIsohyodeoxycholic acidME5582049963687-10.2391.3
Hyocholic acidHyocholic acidME558207131750324-9.825407.3
Indole-3-methyl acetateIndole-3-methyl acetateME55810674706-6.463190.1
N-acetyltryptophanN-Acetyl-tryptophanME558251700653-6.867247.1
NorcaNorcholic acidME558245158738-9.49393.5
Nordca23-Nordeoxycholic acidME558246193905-10.74377.5
Tauro-a-muricholic acid and tauro-b-muricholic aci...Tauromuricholic acidME558264--6.38514.3
W-muricholic acidomega-Muricholic acidME558266131750324-9.825407.3


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