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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
(3-Carboxypropyl)trimethylammonium (TMAB)-ME549173-NA--
4-Hydroxyisoleucine-ME549174-cpd:C20802--
5-Methylcytosine5-MethylcytosineME549175-cpd:C02376--
6-Methyladenine6-MethyladenineME549176-cpd:C08434--
AcetylcholineAcetylcholineME549178-cpd:C01996--
Acetylglutamic acidN-Acetyl-mannosamineME549179-cpd:C00624--
Acetyl-L-carnitineCAR 2:0ME549177-cpd:C02571--
AdenineAdenineME549180-cpd:C00147--
AdenosineAdenosineME549181-cpd:C00212--
Adenosyl HomocysteineS-AdenosylhomocysteineME549182-cpd:C00021--
Adenosyl MethionineS-AdenosylmethionineME549183-cpd:C00019--
AlanineAlanineME549184-cpd:C00041--
Aminobutyric AcidAminobutyric acidME549185-cpd:C00334--
AnserineAnserineME549186-cpd:C01262--
ArginineArginineME549187-cpd:C00062--
Argininosuccinic AcidArgininosuccinic acidME549188-cpd:C03406--
Arsenobetaine-ME549189-cpd:C19331--
AsparagineAsparagineME549190-cpd:C00152--
Aspartic acidAspartic acidME549191-cpd:C00049--
beta-Alaninebeta-AlanineME549192-cpd:C00099--
beta-Glutamic acidIsoglutamic acidME549193-NA--
BetaineBetaineME549194-cpd:C00719--
BetonicineBetonicineME549195-cpd:C08269--
Butyryl-L-carnitineCAR 4:0ME549196-NA--
CarnitineCarnitineME549197-cpd:C00487--
CarnosineCarnosineME549198-cpd:C00386--
ChitobioseN,N'-DiacetylchitobioseME549199-cpd:C01674--
CholineCholineME549200-cpd:C00114--
CitrullineCitrullineME549201-cpd:C00327--
CreatineCreatineME549202-cpd:C00300--
Cys-Gly oxidizedCys-GlyME549203-NA--
CystathionineCystathionineME549204-cpd:C02291--
Cysteinesulfinic acid3-Sulfino-alanineME549205-cpd:C00606--
CystineCystineME549206-cpd:C00491--
CytidineCytidineME549207-cpd:C00475--
CytosineCytosineME549208-cpd:C00380--
DeoxyadenosineDeoxyadenosineME549209-cpd:C00559--
Dimethyl GlycineDimethylglycineME549210-cpd:C01026--
Dimethylsulfonioacetate (DMS-Ac)(Dimethylsulfonio)acetateME549211-cpd:C03392--
DMSPS,S-Dimethyl-beta-propiothetinME549212-cpd:C04022--
EctoineEctoineME549213-cpd:C06231--
ErgothioneineErgothioneineME549214-cpd:C05570--
GlucosamineGlucosamineME549215-NA--
GlucosylglycerolGlucosylglycerolME549216-cpd:C11546--
Glutamic acidGlutamic acidME549217-cpd:C00025--
GlutamineGlutamineME549218-cpd:C00064--
GlutamylphenylalanineGlu-PheME549219-NA--
Glutathione DisulfideOxidized glutathioneME549220-cpd:C00127--
Glycerophosphocholinesn-Glycero-3-phosphocholineME549221-cpd:C00670--
GlycineGlycineME549222-cpd:C00037--
GonyolGonyolME549223-NA--
GuanineGuanineME549224-cpd:C00242--
GuanosineGuanosineME549225-cpd:C00387--
HistidineHistidineME549226-cpd:C00135--
HomarineHomarineME549227-NA--
Homocysteine ThiolactoneL-Homocysteine thiolactoneME549228-NA--
HomocystineHomocystineME549229-cpd:C01817--
HomoserineHomoserineME549230-cpd:C00263--
HordenineHordenineME549231-cpd:C06199--
HydroxyectoineHydroxyectoineME549232-cpd:C16432--
Hydroxylysine5-HydroxylysineME549233-cpd:C16741--
HypoxanthineHypoxanthineME549234-cpd:C00262--
IsoleucineIsoleucineME549235-cpd:C00407--
LeucineLeucineME549236-cpd:C00123--
LysineLysineME549237-cpd:C00047--
MelamineMelamineME549238-cpd:C08737--
MethionineMethionineME549240-cpd:C00073--
Methionine SulfoxideMethionine sulfoxideME549239-cpd:C02989--
Methylmalonyl carnitineCAR DC3:0;2MeME549241-NA--
Muramic AcidMuramic acidME549242-cpd:C06470--
N-AcetylglucosamineN-Acetyl-D-glucosamineME549244-cpd:C00140--
N-Acetylmuramic acidN-Acetylmuramic acidME549245-cpd:C02713--
N-Acetyl-SerineN-AcetylserineME549243-cpd:C00979--
N(e)-Acetyl-LysineN6-AcetyllysineME549247-cpd:C02727--
N-methyltaurineN-MethyltaurineME549246-NA--
Ophthalmic AcidOphthalmic acidME549248-NA--
OrnithineOrnithineME549249-cpd:C00077--
PQS-ME549269-cpd:C11848--
ProlineProlineME549250-cpd:C00148--
Propionyl-L-carnitineCAR 3:0ME549251-cpd:C03017--
Pyridinedicarboxylic acidPyridinedicarboxylic acidME549252-cpd:C03722--
Riboflavin MonophosphateFMNME549253-cpd:C00061--
SarcosineSarcosineME549254-cpd:C00213--
SerineSerineME549255-cpd:C00065--
Stachydrine hydrochlorideStachydrineME549256-cpd:C10172--
SuccinylglycineSuccinylglycineME549257-NA--
Thiamine monophosphateThiamine monophosphateME549258-cpd:C01081--
ThreonineThreonineME549259-cpd:C00188--
trans Hydroxyl prolinecis-3-HydroxyprolineME549260-cpd:C01157--
TrigonellineTrigonellineME549261-cpd:C01004--
TrimethylamineTrimethylamineME549264-cpd:C00565--
Trimethylamine N-oxideTrimethylamine N-oxideME549263-cpd:C01104--
Trimethylammonium Propionate (TMAP)-ME549265-cpd:C08263--
Trimethyl-L-lysineN-6-TrimethyllysineME549262-cpd:C03793--
TuricineTuricineME549266-cpd:C21513--
TyrosineTyrosineME549267-cpd:C00082--
ValineValineME549268-cpd:C00183--


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-Hydroxy-4-(methylthio)butyric_acid2-Hydroxy-4-(methylthio)butanoic acidME549270-NA--
3-Sulfopyruvic Acid3-Sulfopyruvic acidME549271-cpd:C05528--
4-Hydroxyisoleucine-ME549272-cpd:C20802--
Acetylglutamic acidN-Acetyl-mannosamineME549273-cpd:C00624--
AcetylglycineN-AcetylglycineME549274-NA--
Aconitic Acidcis-Aconitic acidME549275-cpd:C00417--
AllopurinolAllopurinolME549276-NA--
Amino Propanesulfonic AcidCerebrilME549277-NA--
AMPAMPME549278-cpd:C00020--
AnserineAnserineME549279-cpd:C01262--
ButyrylglycineN-ButyrylglycineME549280-NA--
cAMP3',5' cyclic AMPME549281-cpd:C00575--
CarnosineCarnosineME549282-cpd:C00386--
cGMP3',5' cyclic GMPME549283-cpd:C00942--
Cyclic diGMP-ME549284-cpd:C16463--
Cysteic AcidCysteic acidME549285-cpd:C00506--
Cysteinesulfinic acid3-Sulfino-alanineME549286-cpd:C00606--
DHPS(2R)-3-sulfopropanediolME549287-cpd:C19675--
Ethanesulfonic Acid-ME549288-NA--
Ethyl Dihydroxybenzoate-ME549289-NA--
Fructose 6 phosphateFructose 6-phosphateME549290-cpd:C00085--
Glucose 1 phosphateGlucose 1-phosphateME549291-cpd:C00103--
Glucose 6 phosphateGlucose 6-phosphateME549292-cpd:C00092--
GlutamylphenylalanineGlu-PheME549293-NA--
glycerol 3 phosphatesn-Glycero-3-phosphateME549294-cpd:C00093--
GMPGMPME549295-cpd:C00144--
HypoxanthineHypoxanthineME549296-cpd:C00262--
Imidazoleacrylic AcidUrocanic acidME549297-cpd:C00785--
Indole 3 carbinolIndole-3-carbinolME549298-NA--
InosineInosineME549299-cpd:C00294--
Isethionic Acid2-HydroxyethanesulfonateME549300-cpd:C05123--
Ketoglutaric Acid2-Oxoglutaric acidME549302-cpd:C00026--
Keto-?-(methylthio)butyric acid-ME549301-NA--
Lipoic AcidLipoic acidME549304-cpd:C00725--
L-Pyroglutamic acidPyroglutamic acidME549303-cpd:C01879--
Malic AcidMalic acidME549305-cpd:C00149--
MESNA (Sodium 2-mercaptoethanesulfonate)-ME549306-NA--
N-Acetylmuramic acidN-Acetylmuramic acidME549307-cpd:C02713--
NADNAD+ME549308-cpd:C00003--
Propanesulfonate-ME549309-NA--
PropionylglycinePropionylglycineME549310-NA--
Resorcylic Acid-ME549311-cpd:C00628--
Riboflavin MonophosphateFMNME549312-cpd:C00061--
Ribose 5 phosphateRibose 5-phosphateME549313-cpd:C00117--
Salicylic AcidSalicylic acidME549314-cpd:C00805--
Succinic semialdehydeSuccinic acid semialdehydeME549315-cpd:C00232--
Sulfanilic Acid-ME549316-cpd:C06335--
Sulfoacetic AcidSulfoacetic acidME549317-cpd:C14179--
Sulfolactic AcidSulfolactic acidME549318-cpd:C11537--
TaurineTaurineME549319-cpd:C00245--
Threonic acidThreonic acidME549320-NA--
ThymidineThymidineME549321-cpd:C00214--
ThymineThymineME549322-cpd:C00178--
UDP-glucosamineUDP-glucosamineME549323-cpd:C00043--
UDP-glucoseUDP-glucoseME549324-cpd:C00029--
UracilUracilME549325-cpd:C00106--
UridineUridineME549326-cpd:C00299--


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
3-Indoleacetonitrile3-IndoleacetonitrileME549328-cpd:C02938--
3 Indolepropionic Acid3-Indolepropionic acidME549327-NA--
3OC10-HSL-ME549329-NA--
Acetyl-L-carnitineCAR 2:0ME549330-cpd:C02571--
Adenosyl HomocysteineS-AdenosylhomocysteineME549331-cpd:C00021--
Adenosyl MethionineS-AdenosylmethionineME549332-cpd:C00019--
BetaineBetaineME549333-cpd:C00719--
Butyryl-L-carnitineCAR 4:0ME549334-NA--
C4-HSL-ME549335-cpd:C11837--
CaffeineCaffeineME549336-cpd:C07481--
Camalexin-ME549337-NA--
CholineCholineME549338-cpd:C00114--
Decarboxylated S-AdenosylmethionineS-AdenosylmethioninamineME549339-NA--
DesthiobiotinDethiobiotinME549340-cpd:C01909--
Dimethyl glycineDimethylglycineME549341-cpd:C01026--
Domoic AcidDomoic acidME549361-cpd:C13732--
GlutathioneGlutathioneME549342-cpd:C00051--
Glutathione DisulfideOxidized glutathioneME549343-cpd:C00127--
Indole 3 Lactic AcidIndole-3-lactic acidME549344-cpd:C02043--
Indole 3 methyl acetateIndole-3-methyl acetateME549345-cpd:C20635--
Isobutyryl-L-carnitineCAR 3:0;2MeME549346-NA--
KynurenineKynurenineME549347-cpd:C00328--
MethylthioadenosineMethylthioadenosineME549348-cpd:C00170--
PhenylalaninePhenylalanineME549349-cpd:C00079--
Propionyl-L-carnitineCAR 3:0ME549350-cpd:C03017--
Pyridoxal PhosphatePyridoxal 5'-phosphateME549351-cpd:C00018--
PyridoxaminePyridoxamineME549362-cpd:C00534--
Sulfurol5-(2-Hydroxyethyl)-4-methylthiazoleME549352-cpd:C04294--
SyringaldehydeSYRINGALDEHYDEME549353-NA--
Thiamine monophosphateThiamine monophosphateME549354-cpd:C01081--
TryptophanTryptophanME549355-cpd:C00078--
TyrosineTyrosineME549356-cpd:C00082--
VanillinVanillinME549357-cpd:C00755--
Vitamin B3Nicotinic acidME549363-cpd:C00253--
Vitamin B5Pantothenic acidME549358-cpd:C00864--
Vitamin B6PyridoxineME549359-cpd:C00314--
Vitamin B9Folic acidME549364-cpd:C00504--
XanthineXanthineME549360-cpd:C00385--


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