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


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