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Analysis: CE POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1,3-Diaminopropane1,3-DiaminopropaneME535990-C00986--
1-Aminocyclopropane-1-carboxylate1-Aminocyclopropanecarboxylic acidME535944-C01234--
1-Methyladenosine1-MethyladenosineME535895-C02494--
1-Methylhistamine1-MethylhistamineME535890-C05127--
1-Methylnicotinamide1-Methyl nicotinamideME535896-C02918--
2,4-Diaminobutyrate2,4-Diaminobutyric acidME535992-C03283--
2AB2S-Aminobutyric acidME535950-C02356--
2-Aminophenol2-AminophenolME535954-C01987--
2'-DeoxyguanosineDeoxyguanosineME535994-C00330--
2'-DeoxyinosineDeoxyinosineME535997-C05512--
2-Deoxystreptamine2-DeoxystreptamineME535995-C02627--
2-Guanidinobenzimidazole2-GuanidinobenzimidazoleME536017-C10898--
3-Aminoisobutyrate3-Aminoisobutanoic acidME535961-C05145--
3-Hydroxyanthranilate3-Hydroxyanthranilic acidME536025-C00632--
3-Methylguanine3-MethylguanineME535893-C02230--
3-Methylhistidine3-MethylhistidineME535898-C01152--
4-(beta-Acetylaminoethyl)imidazoleN-AcetylhistamineME535951-C05135--
4-HydroxymethylimidazoleImidazole-4-methanolME536024-C05562--
4-Methyl-5-thiazoleethanol5-(2-Hydroxyethyl)-4-methylthiazoleME535888-C04294--
5-Aminolevulinate5-Amino-levulinic acidME535946-C00430--
5-Aminovalerate5-Aminopentanoic acidME535955-C00431--
5'-Deoxyadenosine5'-DeoxyadenosineME535998-C05198--
5-Hydroxylysine5-HydroxylysineME536027-C16741--
5-Methylcytosine5-MethylcytosineME535892-C02376--
5-Methylthioadenosine5'-MethylthioadenosineME535996-C00170--
5-OxoprolinePyroglutamic acidME535913-C01879--
6-Hydroxynicotinate6-Hydroxynicotinic acidME536023-C01020--
7,8-Dihydrobiopterin7,8-DihydrobiopterinME535999-C02953--
7-Methylguanine7-MethylguanineME535894-C02242--
AcetylcholineAcetylcholineME535947-C01996--
AdenineAdenineME535967-C00147--
AdenosineAdenosineME535978-C00212--
ADMADimethylarginineME535960-C03626--
AgmatineAgmatineME535952-C00179--
AlaAlanineME536000-C00041--
Ala-AlaAla-AlaME535958-C00993--
AllantoinAllantoinME535942-C01551--
AlliinAlliinME535948-C08265--
alpha-AminoadipateAminoadipic acidME535953-C00956--
ArgArginineME535989-C00062--
AsnAsparagineME536011-C00152--
AspAspartic acidME536022-C00049--
BenzamidineBenzamidineME535964-C01784--
beta-Alabeta-AlanineME535900-C00099--
beta-ImidazolelactateImidazolelactic acidME535881-C05568--
BetaineBetaineME535968-C00719--
Betaine aldehydeBetaine aldehydeME535966-C00576--
BetonicineBetonicineME535969-C08269--
CadaverineCadaverineME535977-C01672--
CanavanineCanavanineME535984-C00308--
CarnitineCarnitineME535981-C00318--
CarnosineCarnosineME535973-C00386--
CastanospermineCastanospermineME535982-C02256--
CholineCholineME535970-C00114--
CitrullineCitrullineME535974-C00327--
CreatineCreatineME535971-C00300--
CreatinineCreatinineME535980-C00791--
CysCysteineME535975-C00097--
CystathionineCystathionineME535976-C02291--
CystineCystineME535983-C00491--
CytidineCytidineME535972-C00475--
CytosineCytosineME535979-C00380--
DiethanolamineDiethanolamineME535988-C06772--
DihydrouracilDihydrouracilME535987-C00429--
DOPADOPAME535986-C00355--
DopamineDopamineME535993-C03758--
EctoineEctoineME536003-C06231--
GABAgamma-Aminobutyric acidME535956-C00334--
gamma-Butyrobetaine3-DehydroxycarnitineME535985-C01181--
gamma-Guanidinobutyrate4-Guanidinobutanoic acidME536010-C01035--
GlnGlutamineME536007-C00064--
GluGlutamic acidME536008-C00025--
GlucosaminateGlucosaminic acidME536014-C03752--
Glu-GluGlu-GluME536013-C01425--
GlyGlycineME536004-C00037--
Gly-GlyGly-GlyME536012-C02037--
Gly-LeuGly-LeuME536015-C02155--
GuanidinoacetateGuanidoacetic acidME536009-C00581--
GuanidinosuccinateGuanidinosuccinic acidME536016-C03139--
GuanineGuanineME536005-C00242--
GuanosineGuanosineME536006-C00387--
HisHistidineME536018-C00135--
HistamineHistamineME536026-C00388--
HistidinolL-HistidinolME536028-C00860--
HomoserineHomoserineME536019-C00263--
HydroxyprolineHydroxyprolineME536020-C01015--
HypoxanthineHypoxanthineME536021-C00262--
IleIsoleucineME536030-C00407--
Imidazole-4-acetateImidazoleacetic acidME536032-C02835--
Indole-3-acetamide1H-Indole-3-acetamideME535879-C02693--
InosineInosineME536029-C00294--
Isoamylamine3-Methyl-1-butylamineME535880-C02640--
Isobutylamine-ME535882-C02787--
IsopropanolamineIsopropanolamineME536031-C05771--
KynurenineKynurenineME535883-C00328--
LeuLeucineME535884-C00123--
LysLysineME535885-C00047--
MetMethionineME535887-C00073--
N1,N12-DiacetylspermineN1,N12-DiacetylspermineME536002-C03413--
N1,N8-DiacetylspermidineN1,N8-DiacetylspermidineME536001----
N6,N6,N6-TrimethyllysineN-6-TrimethyllysineME535903-C03793--
N-AcetylglucosamineN-Acetyl-D-glucosamineME535878-C00140--
N-AcetylhistidineN-AcetylhistidineME535949-C02997--
N-AcetylornithineN-AcetylornithineME535933-C00437--
N-AcetylputrescineN-AcetylputrescineME535945-C02714--
N-AcetylvalineN-AcetylvalineME535962----
N-alpha-Benzenolarginine ethylesterBz-Arg-OEtME535965-C01670--
N-epsilon-AcetyllysineN6-AcetyllysineME535959-C02727--
N-MethylalanineN-MethylalanineME535891-C02721--
N-MethylglutamateN-Methyl-glutamic acidME535897-C01046--
N,N-DimethylglycineDimethylglycineME535991-C01026--
NoradrenalineXi-NorepinephrineME535901-C00547--
NornicotineNornicotineME535902-C06524--
o-AcetylcarnitineCAR 2:0ME535957-C02571--
O-AcetylserineO-AcetylserineME535911-C00979--
OphthalmateOphthalmic acidME535905----
OrnithineOrnithineME535904-C00077--
p-Aminobenzoatep-Aminobenzoic acidME535943-C00568--
PhePhenylalanineME535906-C00079--
PhenethylaminePhenylethylamineME535909-C05332--
PhosphorylcholineCholine phosphateME535914-C00588--
PipecolatePipecolic acidME535910-C00408--
ProProlineME535907-C00148--
Proline betaineProline betaineME535925-C10172--
Purine ribosideNebularineME535915-C01736--
Putrescine(1,4-Butanediamine)PutrescineME535963-C00134--
PyridoxalPyridoxalME535908-C00250--
PyridoxaminePyridoxamineME535917-C00534--
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME535916-C00647--
PyridoxinePyridoxineME535912-C00314--
SAHS-AdenosylhomocysteineME535922-C00021--
SAM+S-AdenosylmethionineME535889-C00019--
SDMASymmetric dimethylarginineME535924----
SerSerineME535918-C00065--
SerotoninSerotoninME535921-C00780--
S-LactoylglutathioneS-LactoylglutathioneME535886-C03451--
S-MethylmethionineS-MethylmethionineME535899-C03172--
SpermidineSpermidineME535919-C00315--
SpermineSpermineME535920-C00750--
SynephrineSynephrineME535923-C04548--
TaurineTaurineME535928-C00245--
TetrahydropalmatineTetrahydropalmatineME535934-C02890--
ThiamineThiamineME535935-C00378--
Thiamine monophosphateThiamine monophosphateME535936-C01081--
ThrThreonineME535929-C00188--
ThymidineThymidineME535930-C00214--
TropinePseudotropineME535931-C00729--
TrpTryptophanME535927-C00078--
TryptamineTryptamineME535932-C00398--
TyrTyrosineME535926-C00082--
UracilUracilME535937-C00106--
UreaUreaME535938-C00086--
UridineUridineME535939-C00299--
ValValineME535940-C00183--
XanthineXanthineME535941-C00385--


Analysis: CE NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2,5-DihydroxybenzoateGentisic acidME536069-C00628--
2-AminoethylphosphonateCiliatineME536116-C03557--
2-Deoxyribose 1-phosphateDeoxyribose 1-phosphateME536066-C00672--
2-Furoate2-Furoic acidME536077-C01546--
2-Hydroxy-4-methylpentanoateD-Leucic acidME536096-C03264--
2-Hydroxyoctanoate2-Hydroxyoctanoic acidME536090----
2-Hydroxypentanoate2-Hydroxyvaleric acidME536091----
2-OxoadipateOxoadipic acidME536102-C00322--
2-Oxoglutarate2-Oxoglutaric acidME536111-C00026--
2-OxoisopentanoateKetoisovaleric acidME536106-C00141--
3-(4-Hydroxyphenyl)propionateDesaminotyrosineME536095-C01744--
3-Acetylacrylate-ME536053-C07091--
3-Hydroxybutyrate3-Hydroxybutyric acidME536088-C01089--
3-Indoxyl sulfateIndoxyl sulfateME536101----
3-PhenylpropionateHydrocinnamic acidME536123-C05629--
3-UreidopropionateUreidopropionic acidME536039-C02642--
4-Methyl-2-oxopentanoateKetoleucineME536107-C00233--
4-Pyridoxate4-Pyridoxic acidME536121-C00847--
6-Hydroxyhexanoate6-Hydroxycaproic acidME536092-C06103--
Acetyl CoAAcetyl-CoAME536052-C00024--
AdipateAdipic acidME536043-C06104--
ADP-riboseADP-riboseME536044-C00301--
AllantoateAllantoic acidME536048-C00499--
AMPAMPME536063-C00020--
AzelateAzelaic acidME536126-C08261--
Benzylsuccinate(R)-2-Benzylsuccinic acidME536054-C09816--
ButyrateButyric acidME536055-C00246--
CholateCholic acidME536062-C00695--
cis-Aconitatecis-Aconitic acidME536094-C00417--
CitraconateCitraconic acidME536060-C02226--
CMPCMPME536056-C00055--
CrotonateCrotonic acidME536064-C01771--
CysteateCysteic acidME536058-C00506--
Cysteine S-sulfateCysteine-S-sulfateME536065-C05824--
DCADeoxycholic acidME536074-C04483--
DecanoateCapric acidME536071-C01571--
DHAPDihydroxyacetone phosphateME536067-C00111--
DigalacturonateDigalacturonic acidME536072-C02273--
Dihydroorotate4,5-Dihydroorotic acidME536068-C00337--
DodecanedioateDodecanedioic acidME536070-C02678--
dTDPdTDPME536130-C00363--
dTMPdTMPME536131-C00364--
Ethanolamine phosphatePhosphoethanolamineME536075-C00346--
F1,6PFructose 1,6-bisphosphateME536076-C00354--
Glucosamine 6-phosphateGlucosamine 6-phosphateME536080-C00352--
GlutarateGlutaric acidME536084-C00489--
GlycerateGlyceric acidME536081-C00258--
Glycerophosphatesn-Glycero-3-phosphateME536082-C00093--
GlycocholateGlycocholic acidME536085-C01921--
GlycolateGlycolic acidME536079-C00160--
HeptanoateHeptylic acidME536089-C17714--
HexanoateCaproic acidME536059-C01585--
HippurateHippuric acidME536093-C01586--
IMPIMPME536097-C00130--
Isethionate2-HydroxyethanesulfonateME536100-C05123--
Isobutyryl CoAIsobutyryl-CoAME536099-C00630--
ItaconateItaconic acidME536098-C00490--
LactateLactic acidME536103-C00186--
MalateMalic acidME536104-C00711--
MalonateMalonic acidME536108-C00383--
MethanesulfonateMethanesulfonic acidME536109-C11145--
N-AcetylaspartateN-Acetylaspartic acidME536049-C01042--
N-Acetyl-beta-alanineN-Acetyl-beta-alanineME536047-C01073--
N-Acetylglucosamine 1-phosphateN-Acetyl-D-glucosamine 1-phosphateME536046-C04501--
N-Acetylglucosamine 6-phosphateN-Acetyl-glucosamine 6-phosphateME536050-C00357--
N-AcetylglutamateN-Acetylglutamic acidME536105-C00624--
N-AcetylleucineN-AcetylleucineME536051-C02710--
N-AcetylneuraminateN-Acetylneuraminic acidME536083-C00270--
N-AcetylphenylalanineN-AcetylphenylalanineME536033-C03519--
N-FormylaspartateN-Formyl-aspartic acidME536078-C01044--
NicotinateNicotinic acidME536110-C00253--
OctanoateCaprylic acidME536061-C06423--
o-HydroxybenzoateSalicylic acidME536087-C00805--
O-PhosphoserinePhosphoserineME536117-C01005--
P1, P4-Di(adenosine-5') tetraphosphate-ME536073-C01260--
PantothenatePantothenic acidME536114-C00864--
PelargonatePelargonic acidME536120-C01601--
PhenaceturatePhenylacetylglycineME536115-C05598--
PhthalatePhthalic acidME536122-C01606--
p-Hydroxyphenylacetate4-Hydroxyphenylacetic acidME536086-C00642--
PimelatePimelic acidME536118-C02656--
PropionatePropionic acidME536112-C00163--
Prostaglandin F2alphaPGF2alphaME536119-C00639--
PyruvatePyruvic acidME536113-C00022--
S7PSedoheptulose 7-phosphateME536129-C05382--
SebacateSebacic acidME536125-C08277--
SinapateSinapic acidME536127-C00482--
Sorbitol 6-phosphatePseudouridineME536128-C01096--
SuccinateSuccinic acidME536124-C00042--
TartrateTartaric acidME536133-C00898--
TaurocholateTaurocholic acidME536134-C05122--
TerephthalateTerephthalic acidME536136-C06337--
TiglateTiglic acidME536132-C08279--
trans-Aconitatetrans-Aconitic acidME536045-C02341--
trans-Cinnamatetrans-Cinnamic acidME536057-C00423--
Trehalose 6-phosphateTrehalose 6-phosphateME536135-C00689--
UDPUDPME536037-C00015--
UDP-glucoseUDP-glucoseME536034-C00029--
UDP-glucuronateUDP-glucuronic acidME536035-C00167--
UDP-N-acetylglucosamineUDP-N-acetylglucosamineME536036-C00043--
UMPUMPME536038-C00105--
UndecanoateUndecylic acidME536040-C17715--
UrateUric acidME536041-C00366--
XanthurenateXanthurenic acidME536042-C02470--


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