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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
12-Hydroxydodecanoic acid12-Hydroxy lauric acidME45580079034C08317--
1-Aminocyclopropanecarboxylic acid1-Aminocyclopropanecarboxylic acidME455764535C01234--
1-Methyladenosine1-MethyladenosineME45575527476C02494--
2-acetomido-deoxy-glucosylamine-ME455765-NA--
2-Aminophenol2-AminophenolME455721-C01987--
2-deoxy-d-glucose2-Deoxy-glucoseME455766-NA--
3-Hydroxyanthranilic acid3-Hydroxyanthranilic acidME45572386C00632--
3-Methoxytyramine3-MethoxytyramineME4557241669C05587--
3-Methylhistamine3-MethylhistamineME455677-C15526--
3-Methylhistidine3-MethylhistidineME45576964969C01152--
4-Guanidinobutanoic acid4-Guanidinobutanoic acidME455679500C01035--
4-Hydroxy-L-prolinecis-4-HydroxyprolineME45577169248C01015--
4-hydroxy-phenylglycine4-HydroxyphenylglycineME455770-NA--
4-Hydroxyphenylpyruvic acid4-Hydroxyphenylpyruvic acidME455722979C01179--
4-Trimethylammoniobutanoic acid3-DehydroxycarnitineME455752134C05543--
5-amino-5-hydroxybenzoic acid-ME455768-NA--
5-Aminolevulinic acid5-Amino-levulinic acidME455773137C00430--
5-Aminopentanoic acid5-Aminopentanoic acidME455680138C00431--
5-Hydroxyindoleacetic acid5-Hydroxyindoleacetic acidME4557261826C05635--
5-Methylcytosine5-MethylcytosineME45577465040C02376--
AdenineAdenineME455727190C00147--
AdenosineAdenosineME45575660961C00212--
adipic acidAdipic acidME455776-NA--
AllantoinAllantoinME455712204C01551--
Aminoadipic acidAminoadipic acidME455681469C00956--
Beta-Alaninebeta-AlanineME455682239C00099--
BetaineBetaineME455683247C00719--
BiotinBiotinME455713171548C00120--
CarnosineCarnosineME455684439224C00386--
CholineCholineME455714305C00114--
CiliatineCiliatineME455710339C03557--
CitrullineCitrullineME4556859750C00327--
CreatineCreatineME455686586C00300--
CreatinineCreatinineME455715588C00791--
Cysteic acidCysteic acidME45578425701C00506--
CytidineCytidineME4557576175C00475--
CytosineCytosineME455728597C00380--
D-GalactosamineGalactosamineME455761739C02262--
Diaminopimelic acidDiaminopimelic acidME45576799290C00666--
DiethanolamineDiethanolamineME4557168113C06772--
DihydrouracilDihydrouracilME455775649C00429--
EpinephrineEpinephrineME4557295816C00788--
formyl-methionyl_peptide-ME455777-NA--
GalactitolGalactitolME45575311850C01697--
Glucose 1-phosphateGlucose 1-phosphateME455778439165C00103--
Glyceraldehyde-3P-diethyl-acetal-ME455779-NA--
Glycero-3-phosphocholinesn-Glycero-3-phosphocholineME455780-NA--
Glycerol-3-phosphatesn-Glycero-3-phosphateME455781-NA--
GlycineGlycineME455687750C00037--
Guanidoacetic acidGuanidoacetic acidME455688763C00581--
GuanineGuanineME455730764C00242--
GuanosineGuanosineME4557586802C00387--
HistamineHistamineME455731774C00388--
Homogentisic acidHomogentisic acidME455732780C00544--
HydroxykynurenineHydroxykynurenineME45567689C02794--
HypoxanthineHypoxanthineME455733790C00262--
Imidazoleacetic acidImidazoleacetic acidME45577296215C02835--
Indole-3-methyl acetateIndole-3-methyl acetateME45578874706NA--
Indoleacetic acidIndoleacetic acidME455782802C00954--
InosineInosineME4557596021C00294--
Kynurenic acidKynurenic acidME4557833845C01717--
L-ArabitolL-ArabitolME455762439255C00532--
L-ArginineArginineME4556896322C00062--
L-AsparagineAsparagineME4556906267C00152--
L-Aspartic acidAspartic acidME4556915960C00049--
L-CystathionineCystathionineME455692439258C00542--
L-Dihydroorotic acid4,5-Dihydroorotic acidME455717439216C00337--
L-DopaDOPAME4556786047C00355--
Leukotriene B4 ethanolamideLTB4 ethanol amideME4557875283127NA--
L-Glutamic acidGlutamic acidME45578533032C00025--
L-GlutamineGlutamineME4556935961C00064--
L-HistidineHistidineME4556946274C00135--
L-HistidinolL-HistidinolME455734165271C00860--
L-KynurenineKynurenineME455695161166C00328--
L-LysineLysineME4556965962C00047--
L-MethionineMethionineME4556976137C00073--
L-Norvaline2S-Aminopentanoic acidME4556987019097C01826--
L-PhenylalaninePhenylalanineME4557006140C00079--
L-Pipecolic acidPipecolic acidME455786439227C00408--
L-ProlineProlineME455701145742C00148--
L-SerineSerineME4557025951C00065--
L-ThreonineThreonineME4557036288C00188--
L-TryptophanTryptophanME4557046305C00078--
L-TyrosineTyrosineME4557056057C00082--
LumichromeLumichromeME4557355326566C01727--
L-ValineValineME4557066287C00183--
N6-Acetyl-L-lysineN6-AcetyllysineME45579392832C02727--
N6,N6,N6-Trimethyl-L-lysineN-6-TrimethyllysineME455798440120C03793--
N-Acetyl-4-O-acetylneuraminic acid-ME455789440197C04015--
N-Acetylglutamic acidN-Acetylglutamic acidME455792185C00624--
N-Acetyl-L-alanineN-AcetylalanineME45579088064NA--
N-Acetyl-L-aspartic acidN-Acetylaspartic acidME45579165065C01042--
N-Acetyl-L-phenylalanineN-AcetylphenylalanineME45579474839C03519--
N-acetyl-l-tryptophanN-Acetyl-tryptophanME455707-C03137--
N-AcetylmannosamineN-Acetyl-mannosamineME45576311096158C00645--
N-AcetylputrescineN-AcetylputrescineME455795122356C02714--
N-AcetylserineN-AcetylserineME45579665249NA--
N-FormylglycineN-FormylglycineME45570875606CA1268--
NiacinamideNiacinamideME455736936C00153--
Nicotinic acidNicotinic acidME455737938C00253--
N-MethyltryptamineN-MethyltryptamineME4557976088C06213--
NorepinephrineNorepinephrineME455738439260C00547--
Oleic acidOleic acidME455754445639C00712--
OrnithineOrnithineME4556996262C00077--
Orotic acidOrotic acidME455801967C00295--
O-Succinyl-L-homoserineo-SuccinylhomoserineME455799-C01118--
Pantothenic acidPantothenic acidME4558026613C00864--
PhenylacetaldehydePhenylacetaldehydeME455739998C00601--
PhosphorylcholineCholine phosphateME4557181014C00588--
p-Hydroxyphenylacetic acid4-Hydroxyphenylacetic acidME455725127C00642--
PurinePurineME4557401044C15587--
PutrescinePutrescineME4557191045C00134--
PyridoxaminePyridoxamineME4557411052C00534--
PyridoxinePyridoxineME4557421054C00314--
Pyrrole-2-carboxylic acidPyrrole-2-carboxylic acidME45570912473C05942--
RiboflavinRiboflavinME455743493570C00255--
SerotoninSerotoninME4558035202C00780--
SpermidineSpermidineME4557201102C00315--
TheobromineTheobromineME4557445429C07480--
ThymineThymineME4557451135C00178--
trans-Cinnamic acidtrans-Cinnamic acidME455746444539C00423--
TrigonellineTrigonellineME4557475570C01004--
UracilUracilME4557481174C00106--
Ureidopropionic acidUreidopropionic acidME455711111C02642--
Uric acidUric acidME4557491175C00366--
UridineUridineME4557606029C00299--
Urocanic acidUrocanic acidME455750736715C00785--
XanthineXanthineME4557511188C00385--


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
2-Deoxy-D-Glucose2-Deoxy-glucoseME45580682756C00586--
2-Methyl-2-oxovaleric acid-ME455863-NA--
2-Methyl-3-ketovaleric acid2-Methyl-3-ketovaleric acidME455862189028NA--
3-(2-Hydroxyphenyl)propanoic acid3-(2-Hydroxyphenyl)propanoic acidME455808873C01198--
3,4-Dihydroxymandelic acid3,4-Dihydroxymandelic acidME45586885782C05580--
3-Dehydroshikimate3-DehydroshikimateME455810439774C02637--
3-Hydroxybenzoic acid3-Hydroxybenzoic acidME4558117420C00587--
3-Hydroxycapric acid10-Hydroxydecanoic acidME45580426612C02774--
3-Hydroxysuberic acid3-Hydroxysuberic acidME45588922328017NA--
3-Methyldioxyindole3-MethyldioxyindoleME455813151066C05834--
3-Methylglutaric acidMethylglutaric acidME455860-NA--
3-Oxoadipic acid-ME45586493C00846--
4-Hydroxy-L-prolinecis-4-HydroxyprolineME45586169248C01015--
5-Hydroxymethyluracil5-HydroxymethyluracilME45581578168C03088--
AcetylglycineN-AcetylglycineME45588210972NA--
AdenineAdenineME455817190C00147--
AllantoinAllantoinME455818204C01551--
Aminoadipic acidAminoadipic acidME455819469C00956--
Azelaic acidAzelaic acidME455865-NA--
Caffeic acidCaffeic acidME4558241549111C01481--
CiliatineCiliatineME455805339C03557--
Citramalic acidCitramalic acidME455826441696C00815--
CitrullineCitrullineME4558279750C00327--
Cortisol 21 acetic acidCortisol 21-acetateME455866-NA--
Cysteic acidCysteic acidME45587725701C00506--
Cytidine 2',3'-cyclic phosphate2',3' cyclic CMPME45586753481030C00127--
D-GlucoseGlucoseME4558715793C00221--
D-Glucuronic acidGlucuronic acidME45587394715C00191--
Diaminopimelic acidDiaminopimelic acidME45585999290C00666--
D-MaltoseMaltoseME45584510991489C00208--
Fumaric acidFumaric acidME455830444972C00122--
Gluconic acidGluconic acidME45587010690C00257--
Glucose 6-phosphateGlucose 6-phosphateME4558725958C00092--
Glyceraldehyde 3P diethyl acetal-ME455874-NA--
Glyceric acidGlyceric acidME455831439194C00258--
GuanineGuanineME455832764C00242--
Hippuric acidHippuric acidME455833464C01586--
Homogentisic acidHomogentisic acidME455835780C00544--
Hydroxyphenyllactic acidHydroxyphenyllactic acidME4558099378C03672--
HypoxanthineHypoxanthineME455837790C00262--
Indoxyl sulfateIndoxyl sulfateME45587510258NA--
InosineInosineME4558386021C00294--
Isocitric acidIsocitric acidME4558761198C00311--
L-ArabitolL-ArabitolME455820439255C00532--
L-ArginineArginineME4558216322C00062--
L-AsparagineAsparagineME4558226267C00152--
L-Aspartic acidAspartic acidME4558235960C00049--
L-CystathionineCystathionineME455828439258C00542--
L-DopaDOPAME4558076047C00355--
L-Glutamic acidGlutamic acidME45587833032C00025--
L-HistidineHistidineME4558346274C00135--
L-HomoserineHomoserineME45583612647C00263--
L-KynurenineKynurenineME455840161166C00328--
L-Lactic acidLactic acidME45584161503C00256--
L-LysineLysineME4558425962C00047--
L-Malic acidMalic acidME455843222656C00149--
L-MethionineMethionineME4558476137C00073--
L-PhenylalaninePhenylalanineME4558496140C00079--
L-Pipecolic acidPipecolic acidME455879439227C00408--
L-SerineSerineME4558505951C00065--
L-TryptophanTryptophanME4558556305C00078--
L-TyrosineTyrosineME4558566057C00082--
Malonic acidMalonic acidME455844867C00383--
MannitolMannitolME4558466251C00392--
Monoethyl malonic acidMonoethyl malonic acidME45586970615NA--
N6-Acetyl-L-lysineN6-AcetyllysineME45588392832C02727--
N6-(delta2-Isopentenyl)-adenineN6-IsopentenyladenineME45583992180C04083--
N-Acetyl-4-O-acetylneuraminic acid-ME455880440197C04015--
N-Acetyl-L-aspartic acidN-Acetylaspartic acidME45588165065C01042--
N-Acetyl-L-methionineN-AcetylmethionineME4558846180C02712--
N-AcetylserineN-AcetylserineME45588565249NA--
N-AcetylserotoninN-AcetylserotoninME455886903C00978--
NorepinephrineNorepinephrineME455848439260C00547--
O-Succinyl-L-homoserineo-SuccinylhomoserineME455887-C01118--
Pantothenic acidPantothenic acidME4558886613C00864--
Pyroglutamic acidPyroglutamic acidME4558167405C01879--
Succinic acidSuccinic acidME4558511110C00042--
TaurineTaurineME4558521123C00245--
ThymidineThymidineME4558535789C00214--
trans-Aconitic acidtrans-Aconitic acidME455854444212C02341--
trans-Cinnamic acidtrans-Cinnamic acidME455825444539C00423--
trans-Ferulic acidtrans-Ferulic acidME455829445858C01494--
Ureidopropionic acidUreidopropionic acidME455814111C02642--
UridineUridineME4558576029C00299--
Vanillylmandelic acidVanillylmandelic acidME455812736172C05584--
XanthineXanthineME4558581188C00385--


Analysis: HILIC POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-Aminocyclopropanecarboxylic acid1-Aminocyclopropanecarboxylic acidME455890535C01234--
1-Naphthylamine1-NaphthylamineME4558918640C14790--
2-Hydroxypyridine2-HydroxypyridineME4558938871C02502--
3-Aminoisobutanoic acid3-Aminoisobutanoic acidME45589464956C05145--
3-Methyladenine3-MethyladenineME4558961673C00913--
3-Methyldioxyindole3-MethyldioxyindoleME455895151066C05834--
4-Guanidinobutanoic acid4-Guanidinobutanoic acidME455898500C01035--
4-Hydroxy-L-prolinecis-4-HydroxyprolineME45589969248C01015--
4-Trimethylammoniobutanoic acid3-DehydroxycarnitineME455923134C05543--
5-Aminopentanoic acid5-Aminopentanoic acidME455901138C00431--
5'-Deoxyadenosine5'-DeoxyadenosineME455902439182C05198--
5-Methylcytosine5-MethylcytosineME45597365040C02376--
5'-Methylthioadenosine5'-MethylthioadenosineME455903439176C00170--
AdenineAdenineME455909190C00147--
AdenosineAdenosineME45591060961C00212--
Aminoadipic acidAminoadipic acidME455912469C00956--
BetaineBetaineME455915247C00719--
BiotinBiotinME455916171548C00120--
CarnosineCarnosineME455918439224C00386--
CitrullineCitrullineME4559199750C00327--
CreatineCreatineME455920586C00300--
CreatinineCreatinineME455921588C00791--
CytidineCytidineME4559226175C00475--
DeoxyadenosineDeoxyadenosineME45589213730C00559--
DeoxycytidineDeoxycytidineME45592413711C00881--
DeoxyuridineDeoxyuridineME45592513712C00526--
DiethanolamineDiethanolamineME4559268113C06772--
DihydrouracilDihydrouracilME455900649C00429--
EthanolamineEthanolamineME455927700C00189--
GlucosamineGlucosamineME455928439213C00329--
Glycerophosphocholinesn-Glycero-3-phosphocholineME45593071920C00670--
GlycineGlycineME455931750C00037--
GuanineGuanineME455932764C00242--
GuanosineGuanosineME4559336802C00387--
HistamineHistamineME455934774C00388--
HypoxanthineHypoxanthineME455937790C00262--
Imidazoleacetic acidImidazoleacetic acidME45597296215C02835--
InosineInosineME4559386021C00294--
Kynurenic acidKynurenic acidME4559713845C01717--
L-AcetylcarnitineCAR 2:0ME4559051C02571--
L-AlanineAlanineME4559115950C00041--
L-ArginineArginineME4559136322C00062--
L-AsparagineAsparagineME4559146267C00152--
L-CarnitineCarnitineME4559172724480C00318--
L-Glutamic acidGlutamic acidME45597533032C00025--
L-GlutamineGlutamineME4559295961C00064--
L-HistidineHistidineME4559356274C00135--
L-HistidinolL-HistidinolME455936165271C00860--
Linolenic acidOctadecatrienoic acidME455974-NA--
L-IsoleucineIsoleucineME4559396306C00407--
L-LeucineLeucineME4559416106C00123--
L-LysineLysineME4559425962C00047--
L-MethionineMethionineME4559436137C00073--
L-PhenylalaninePhenylalanineME4559506140C00079--
L-ProlineProlineME455951145742C00148--
L-SerineSerineME4559565951C00065--
L-ThreonineThreonineME4559616288C00188--
L-TryptophanTryptophanME4559656305C00078--
L-TyrosineTyrosineME4559676057C00082--
L-ValineValineME4559706287C00183--
MethylguanidineMethylguanidineME45594410111C02294--
N6-(delta2-Isopentenyl)-adenineN6-IsopentenyladenineME45594092180C04083--
N-Acetyl-L-methionineN-AcetylmethionineME4559066180C02712--
N-Acetyl-L-phenylalanineN-AcetylphenylalanineME45590774839C03519--
N-AcetylputrescineN-AcetylputrescineME455908122356C02714--
N-Alpha-acetyllysineN(2)-AcetyllysineME455945192590C12989--
NiacinamideNiacinamideME455946936C00153--
Nicotinic acidNicotinic acidME455947938C00253--
N,N,N-Trimethyl-lysineN-6-TrimethyllysineME455976-NA--
Oleic acidOleic acidME455948445639C00712--
OrnithineOrnithineME4559496262C00077--
Pantothenic acidPantothenic acidME4559776613C00864--
Picolinic acidPicolinic acidME4559781018C10164--
PropanalPropanalME455979527C00479--
PterinPterinME45595273000C00715--
PurinePurineME4559531044C15587--
Pyroglutamic acidPyroglutamic acidME4559047405C01879--
RiboflavinRiboflavinME455954493570C00255--
SalicylateSalicylic acidME455955-C00805--
SerotoninSerotoninME4559575202C00780--
SpermidineSpermidineME4559581102C00315--
Succinic acidSuccinic acidME4559591110C00042--
TaurineTaurineME4559601123C00245--
TrigonellineTrigonellineME4559625570C01004--
TrimethylamineTrimethylamineME4559631146C00565--
TryptamineTryptamineME4559641150C00398--
TyramineTyramineME4559665610C00483--
UracilUracilME4559681174C00106--
Ureidopropionic acidUreidopropionic acidME455897111C02642--
Urocanic acidUrocanic acidME455969736715C00785--


Analysis: HILIC NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2',4'-Dihydroxyacetophenone2',4'-DihydroxyacetophenoneME4559806990C03663--
2,5-DihydroxybenzoateGentisic acidME455981-C00628--
2-Acetamido-2-deoxy-beta-glucosyl-ME456031-NA--
2-Aminoisobutyric acidAminoisobutyric acidME4559826119C03665--
2-Deoxy-D-Glucose2-Deoxy-glucoseME45598382756C00586--
3-(2-Hydroxyphenyl)propanoic acid3-(2-Hydroxyphenyl)propanoic acidME455987873C01198--
3,4-Dihydroxybenzeneacetic acid3,4-Dihydroxybenzeneacetic acidME455986547C01161--
3-Aminoisobutanoic acid3-Aminoisobutanoic acidME45598864956C05145--
3-Hydroxybenzoic acid3-Hydroxybenzoic acidME4559897420C00587--
3-Hydroxyphenylacetic acid3-Hydroxyphenylacetic acidME455990-C05593--
3-Methoxytyramine3-MethoxytyramineME4559911669C05587--
3-Methyldioxyindole3-MethyldioxyindoleME455992151066C05834--
4-Acetamidobutanoic acid4-Acetamidobutanoic acidME45599318189C02946--
AdenineAdenineME455997190C00147--
AdenosineAdenosineME45599860961C00212--
Alpha-D-GlucoseGlucoseME45599979025C00267--
Aminoadipic acidAminoadipic acidME456000469C00956--
Azelaic acidAzelaic acidME456035-NA--
Benzoic acidBenzoic acidME456002243C00180--
Benzyl alcoholBenzyl alcoholME456036-NA--
Citraconic acidCitraconic acidME455984643798C02226--
CitrullineCitrullineME4560039750C00327--
Clyclohexane-1,2-Dioltrans-Cyclohexane-1,2-diolME456005-C03739--
CortisoneCortisoneME456004225609C00762--
Cysteic acidCysteic acidME45604025701C00506--
Deoxycholic acidDeoxycholic acidME456006222528C04483--
GuanineGuanineME456009764C00242--
Homovanillic acidHomovanillic acidME4560111738C05582--
Imidazoleacetic acidImidazoleacetic acidME45603496215C02835--
Indoleacetic acidIndoleacetic acidME456038802C00954--
Indoxyl sulfateIndoxyl sulfateME45603910258NA--
InosineInosineME4560126021C00294--
Kynurenic acidKynurenic acidME4560333845C01717--
L-ArginineArginineME4560016322C00062--
L-Glutamic acidGlutamic acidME45604133032C00025--
L-GlutamineGlutamineME4560085961C00064--
L-HistidineHistidineME4560106274C00135--
L-Lactic acidLactic acidME45601361503C00256--
L-MethionineMethionineME4560146137C00073--
L-SerineSerineME4560205951C00065--
L-ThreonineThreonineME4560236288C00188--
L-TyrosineTyrosineME4560266057C00082--
Maleic acidMaleic acidME456042-NA--
Monoethyl malonic acidMonoethyl malonic acidME45603770615NA--
myo-InositolMyo-inositolME456015892C00137--
N-Acetyl-L-phenylalanineN-AcetylphenylalanineME45599674839C03519--
OrnithineOrnithineME4560166262C00077--
Orotic acidOrotic acidME456043967C00295--
p-Aminobenzoic acidp-Aminobenzoic acidME4559944876C00568--
p-Hydroxyphenylacetic acid4-Hydroxyphenylacetic acidME456032127C00642--
Pipecolic acidPipecolic acidME456044849C00408--
Protocatechuic acidProtocatechuic acidME45598572C00230--
PterinPterinME45601773000C00715--
Pyroglutamic acidPyroglutamic acidME4559957405C01879--
RibitolRibitolME4560186912C00474--
SalicylamideSalicylamideME4560195147CA1193--
Succinic acidSuccinic acidME4560211110C00042--
TaurineTaurineME4560221123C00245--
ThymidineThymidineME4560245789C00214--
ThymineThymineME4560251135C00178--
trans-Ferulic acidtrans-Ferulic acidME456007445858C01494--
UracilUracilME4560271174C00106--
Urocanic acidUrocanic acidME456028736715C00785--
XanthineXanthineME4560291188C00385--
XanthosineXanthosineME45603064959C01762--


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