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Analysis: GCxGC TOF POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
Acetic acidAcetic acidME238666176C00033--
Adipic acidAdipic acidME238687196C06104--
AllantoinAllantoinME238765204C01551--
Benzoic acidBenzoic acidME238716243C00180--
Butyric acidButyric acidME238665264C00246--
CadaverineCadaverineME238722273C01672--
Carbamic acidCarbamic acidME238728277C01563--
Citric acidCitric acidME238741311C00158--
CoumarinCoumarinME238775323C05851--
Salicylic acidSalicylic acidME238781338C00805--
1,3-Diaminopropane1,3-DiaminopropaneME238738428C00986--
Pyrrolidonecarboxylic acidPyroglutamic acidME238699499C02237--
PropalPropanalME238727527C00479--
CreatinineCreatinineME238767588C00791--
DihydrouracilDihydrouracilME238740649C00429--
EthanolamineEthanolamineME238746700C00189--
EthanolEthanolME238669702C00469--
Glutaric acidGlutaric acidME238693743C00489--
GlycineGlycineME238743750C00037--
GlycerolGlycerolME238671753C00116--
Glyoxylic acidGlyoxylic acidME238742760C00048--
Indoleacetic acidIndoleacetic acidME238755802C00954--
Methionine sulfoxideMethionine sulfoxideME238782847---
Pipecolic acidPipecolic acidME238668849C00408--
Malonic acidMalonic acidME238696867C00383--
Oxalic acidOxalic acidME238723971C00209--
Palmitic acidPalmitic acidME238681985C00249--
Phenylacetic acidPhenylacetic acidME238679999C07086--
2-Hydroxyphenethylamine2-HydroxyphenethylamineME2387091000C02735--
Phosphoric acidPhosphoric acidME2387191004C00009--
Phthalic acidPhthalic acidME2387181017C01606--
Propionic acidPropionic acidME2386821032C00163--
PurinePurineME2387121044C15587--
PutrescinePutrescineME2387141045C00134--
PyridoxinePyridoxineME2386831054C00314--
SarcosineSarcosineME2387621088C00213--
Succinic acidSuccinic acidME2387591110C00042--
TaurineTaurineME2387581123C00245--
TrimethylamineTrimethylamineME2387061146C00565--
Trimethyl sulfoniumTrimethyl sulfoniumME2387891147C01008--
UreaUreaME2386841176C00086--
Azelaic acidAzelaic acidME2386982266C08261--
1-HexadecanolCetyl alcoholME2387862682C00823--
Capric acidCapric acidME2386882969C01571--
KetamineKetamineME2387943821C07525--
Dodecanoic acidLauric acidME2386923893C02679--
Stearic acidStearic acidME2387025281C01530--
D-RiboseRiboseME2387635779C00121--
D-GlucoseGlucoseME2386705793C00031--
4-Hydroxyprolinecis-4-HydroxyprolineME2387745810C01157--
CarbacholCarbacholME2387915831---
L-AlanineAlanineME2387475950C00041--
L-SerineSerineME2387535951C00065--
L-Aspartic acidAspartic acidME2386785960C00049--
L-GlutamineGlutamineME2387695961C00064--
L-LysineLysineME2387515962C00047--
SucroseSucroseME2387605988C00089--
UridineUridineME2387646029C00299--
L-TyrosineTyrosineME2386736057C00082--
L-LeucineLeucineME2387716106C00123--
AnilineAnilineME2387856115C00292--
L-MethionineMethionineME2387726137C00073--
L-PhenylalaninePhenylalanineME2386746140C00079--
OrnithineOrnithineME2387566262C00077--
L-AsparagineAsparagineME2387496267C00152--
L-ValineValineME2387056287C00183--
L-ThreonineThreonineME2386766288C00188--
L-TryptophanTryptophanME2387076305C00078--
L-IsoleucineIsoleucineME2387506306C00407--
L-ArginineArginineME2387666322C00062--
EthylamineEthylamineME2387326341C00797--
Acrylic acidAcrylic acidME2387366581C00511--
GuanosineGuanosineME2387446802C00387--
Methyl benzoateMethyl benzoateME2388077150---
Ethyl benzoateEthyl benzoateME2388067165C01839--
DimethylureaN,N-DimethylureaME2387967293C16364--
Pyroglutamic acidPyroglutamic acidME2387617405C01879--
Terephthalic acidTerephthalic acidME2387247489C06337--
1-Butylamine1-ButylamineME2388008007---
Heptanoic acidHeptylic acidME2386948094C17714--
1-Hexanol1-HexanolME2387318103C00854--
Pelargonic acidPelargonic acidME2387038158C01601--
N-DodecaneN-DodecaneME2388018182C08374--
1-Undecanol1-UndecanolME2387908184---
TetradecanolTetradecanolME2387888209---
Caproic acidCaproic acidME2386898892C01585--
Heptadecanoic acidMargaric acidME23872110465---
Myristic acidMyristic acidME23870011005C06424--
Prenol3-Methyl-2-buten-1-olME23873411173C01390--
Butyl propioteButyl propanoateME23879811529---
OctadecaneOctadecaneME23880511635---
Phenylglyoxylic acidPhenylglyoxylic acidME23877811915C02137--
2-Pyrrolidinone2-PyrrolidinoneME23871712025C11118--
TridecaneTridecaneME23880912388C13834--
NocosaneNonacosaneME23881012409C08384--
Isocaproic acidIsocaproic acidME23869512587---
DocosanolBehenyl alcoholME23873312620---
3-Methyl-3-buten-1-ol3-Methyl-3-buten-1-olME23873512988---
Pentadecanoic acidPentadecylic acidME23870113849C16537--
UndecaneUndecaneME23880214257---
Alpha-Tocopherolalpha-TocopherolME23878014985C02477--
Gamma-Tocopherolgamma-TocopherolME23871514986---
PseudouridinePseudouridineME23869715047C02067--
N-DecaneN-DecaneME23880315600---
D-MannoseMannoseME23867718950C00159--
LevamisoleLevamisoleME23879326879C07070--
TetradecalMyristaldehydeME23880831291---
L-Glutamic acidGlutamic acidME23874533032C00025--
Allyl propioteAllyl propanoateME23879761319---
1,5-Anhydrosorbitol1,5-AnhydrosorbitolME23872564960C07326--
L-CystineCystineME23875467678C00491--
Hydroxypropionic acidHydroxypropionic acidME23877368152C01013--
D-AlanineD-AlanineME23877671080C00133--
Alpha-LactoseLactoseME23875284571C00243--
D-Malic acidD-Malic acidME23880492824C00497--
Aminomalonic acidAminomalonic acidME238710100714C00872--
PaliperidonePaliperidoneME238795115237---
L-ProlineProlineME238675145742C00148--
N-Alpha-acetyllysineN(2)-AcetyllysineME238686192590C12989--
ErythritolErythritolME238726222285C00503--
D-Ribose 5-phosphateRibose 5-phosphateME238777439167C00117--
N-Acetyl-D-glucosamineN-AcetylglucosamineME238757439174C00140--
D-GalactoseGalactoseME238672439357C00984--
D-FructoseFructoseME238770439709C02336--
ArabinofuranoseArabinofuranoseME238729440921C06115--
Arachidonic acidArachidonic acidME238708444899C00219--
Docosahexaenoic acidDocosahexaenoic acidME238720445580C06429--
Elaidic acidElaidic acidME238690445639C00712--
Methyl propenyl ketoneMethyl propenyl ketoneME238711637920---
Citraconic acidCitraconic acidME238691643798C02226--
PropylthiouracilPropylthiouracilME238792657298C07569--
Alpha-Linolenic acidalpha-Linolenic acidME2387135280934C06427--
AesculetinAesculetinME2387995281416C09263--
Palmitelaidic acidPalmitelaidic acidME2387305282745---
OleamideOleamideME2387835283387C19670--
D-XyluloseL-RibuloseME2387795289590C00310--
3-Hexenedioic acid3-Hexenedioic acidME2386855351896---
L-IditolL-IditolME2387875460044C01507--
Ribonic acidRibonic acidME2387045460677C01685--
N-Methyl-a-aminoisobutyric acidN-Methyl-alpha-aminoisobutyric acidME2387846951124---
D-MaltoseMaltoseME23874810991489C00208--
CholesterolCholesterolME23866711025495C00187--
Ascorbic acidVitamin CME23873954670067C00072--
1-phthylamine1-NaphthylamineME238812-C14790--
D-Phenyllactic acidL-3-Phenyllactic acidME238768-C05607--
D-PinitolPinitolME238737-C03844--
LumichromeLumichromeME238811-C01727--
myo-InositolMyo-inositolME238680-C00137--


Analysis: GC Orbitrap POSITIVE ION MODE/Orbitrap

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
L-AcetylcarnitineCAR 2:0ME2388491C02571--
3-Methyl-2-oxovaleric acid3-Methyl-2-oxovaleric acidME23885047C03465--
Benzoic acidBenzoic acidME238842243C00180--
Citric acidCitric acidME238815311C00158--
OctaneOctaneME238854356C01387--
Hippuric acidHippuric acidME238836464C01586--
Aminoadipic acidAminoadipic acidME238851469C00956--
GlyceraldehydeGlyceraldehydeME238840751C02154--
HypoxanthineHypoxanthineME238818790C00262--
Oxalic acidOxalic acidME238844971C00209--
Oxidized glutathioneOxidized glutathioneME238861975C00127--
PhenylethylaminePhenylethylamineME2388461001C05332--
TaurineTaurineME2388281123C00245--
XanthineXanthineME2388311188C00385--
CaffeineCaffeineME2388562519C07481--
DiazinonDiazinonME2388853017C14324--
EtodolacEtodolacME2388743308C06991--
IrbesartanIrbesartanME2388753749C07469--
PantoprazolePantoprazoleME2388634679C11806--
Stearic acidStearic acidME2388375281C01530--
SulpirideSulpirideME2388705355---
TimololTimololME2388695478C07141--
DexamethasoneDexamethasoneME2388785743C15643--
D-GlucoseGlucoseME2388165793C00031--
EpinephrineEpinephrineME2388145816C00788--
DAspartic acidME2388525893C00003--
NorspermidineNorspermidineME2388665942C03375--
L-AlanineAlanineME2388195950C00041--
L-SerineSerineME2388235951C00065--
L-Aspartic acidAspartic acidME2388255960C00049--
L-LysineLysineME2388225962C00047--
SucroseSucroseME2388295988C00089--
L-LeucineLeucineME2388356106C00123--
OxacillinOxacillinME2388736196C07334--
L-ValineValineME2388386287C00183--
L-TryptophanTryptophanME2388396305C00078--
L-ArginineArginineME2388336322C00062--
2-Methylpropal2-MethylpropanalME2388816561C03219--
Methyl benzoateMethyl benzoateME2388867150---
Pyroglutamic acidPyroglutamic acidME2388307405C01879--
IsopropylbenzeneIsopropylbenzeneME2388877406C14396--
Gamma-terpinenegamma-TerpineneME2388647461C09900--
4-Methoxyphenylacetic acid4-Methoxyphenylacetic acidME2388597690---
DecalCapraldehydeME2388658175C12307--
fcillinNafcillinME2388728982C07250--
Heptadecanoic acidMargaric acidME23884310465---
Prenol3-Methyl-2-buten-1-olME23884711173C01390--
3,3-Dimethylhexane3,3-DimethylhexaneME23888311233---
ErythromycinErythromycinME23886812560C01912--
6-Undecanone6-UndecanoneME23888013561---
UndecaneUndecaneME23888414257---
Gamma-Tocopherolgamma-TocopherolME23884114986---
D-MannoseMannoseME23882118950C00159--
L-NorleucineNorleucineME23885521236C01933--
1-Nonene1-NoneneME23888231285C08452--
L-Glutamic acidGlutamic acidME23881733032C00025--
AtorvastatinAtorvastatinME23886260823C06834--
ValsartanValsartanME23886760846---
CapecitabineCapecitabineME23887760953C12650--
L-CystineCystineME23882667678C00491--
L-Lactic acidLactic acidME238824107689C00186--
AspartameAspartameME238857134601C11045--
L-ProlineProlineME238820145742C00148--
AtazavirAtazanavirME238876148192---
DaruvirDarunavirME238879213039---
RitovirRitonavirME238871392622C07240--
IsomaltoseIsomaltoseME238845439193C00252--
Diaminopimelic acidDiaminopimelic acidME238853439283C00666--
MelibioseMelibioseME238848440658C05402--
Elaidic acidElaidic acidME238834445639C00712--
p-Menthan-4-olp-Menthan-4-olME238888574674---
RanitidineRanitidineME2388583001055D00673--
Thiamine monophosphateThiamine monophosphateME2388603382778C01081--
3-Hexenedioic acid3-Hexenedioic acidME2388325351896---
CholesterolCholesterolME23881311025495C00187--
1-phthylamine1-NaphthylamineME238889-C14790--
myo-InositolMyo-inositolME238827-C00137--


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