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Analysis: HILIC POSITIVE ION MODE/Waters XBridge amide column/Metabolites set 1

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-Methyl-Histidine1-MethylhistidineME172293-C01152--
2-Aminobutyraldehyde4-AminobutyraldehydeME172252-C00555--
2-Aminooctanoic acid2-Aminocaprylic acidME172288----
2-Hydroxypyridine2-HydroxypyridineME172255-C02502--
2-Methyl glutamic acidN-Methyl-glutamic acidME172289-C01046--
3-phospho-serinePhosphoserineME172301-C01005--
4-Coumaratecis-p-Coumaric acidME172291-C00811--
4 Hydroxybutyric acid4-Hydroxybutyric acidME172257-C00989--
5-oxo-prolinePyroglutamic acidME172270-C01879--
6-methyl 2-thiouracilMethylthiouracilME172260-C19265 --
Acetyl CarnitineCAR 2:0ME172308-C00811--
AcetylcholineAcetylcholineME172281-C01996--
AdenineAdenineME172279-C00147--
Allo-ThreonineAllothreonineME172267-C05519 --
Aminobutyric acidAminobutyric acidME172256-C00334--
AMPAMPME172323-C00020--
ArginineArginineME172295-C00062--
AsparagineAsparagineME172277-C00152--
CarnitineCarnitineME172290-C00487--
CholineCholineME172258-C00114--
citrullineCitrullineME172296-C00327--
CreatinineCreatinineME172263-C00791--
CystathionineCystathionineME172311-C02291--
CystineCystineME172314-C00491--
Cytidine 5 -Monophosphate (5-CMP)CMPME172319-C00055--
CytosineCytosineME172261-C00380--
Deoxy carnitine3-DehydroxycarnitineME172282-C05543--
dGMPdGMPME172322-C00362--
Dimethyl ArginineDimethylarginineME172306-C03626 --
DL-Pipecolic acidPipecolic acidME172271-C00408--
ErgothioneineErgothioneineME172313-C05570--
Ethylmalonate/Methyl MalonateMethylmalonic acidME172275-C02170--
Glucosamine/GalactosamineGlucosamineME172298-C00329--
Glutamic acidGlutamic acidME172286-C00025--
GlutamineGlutamineME172284-C00064--
Gly-GlyGly-GlyME172276----
Gly-LeuGly-LeuME172304-C02155--
GMPGMPME172324-C00144--
GuanosineGuanosineME172316-C00387--
HistidineHistidineME172287-C00135--
HomocysteineHomocysteineME172278-C05330--
HomoserineHomoserineME172268-C00263--
IsoleucineIsoleucineME172274-C00407--
Isovaleryl CarnitineCAR 4:0;3MeME172315-C08342--
Kynurenic acidKynurenic acidME172305-C01717--
KynurenineKynurenineME172310-C00328--
L-TryptophanTryptophanME172250-C00078 --
LysineLysineME172285-C00047--
L-Zeatine-ME172249----
Methyl AdenosineMethyladenosineME172266-C02494 --
Methylglutaric acidMethylglutaric acidME172283----
Methyl HistidineMethylhistidineME172254-C01152--
Methyl malonic acidMethylmalonic acidME172259-C02170--
Methyl NicotinamideMethyl nicotinamideME172280-C02918--
Methyl succinic acidMethylsuccinic acidME172251-C08645--
Myristoleic acidMyristoleic acidME172312-C08322--
N-acetylalanineN-AcetylalanineME172273----
N-acetyl-glutamineN-AcetylglutamineME172302----
N-Acetyl LysineN(2)-AcetyllysineME172303-C03681--
N-AcetylornithineN-AcetylornithineME172294-C00437--
N-AcetylputrescineN-AcetylputrescineME172272-C02714--
N-carbamoyl-L-aspartateCarbamoylaspartateME172297-C00438--
NicotinamideNiacinamideME172269-C00153--
Nicotinamide ribotideNicotinamide ribotideME172321-C00455--
Octonyl CarnitineCAR 8:0ME172317-C02838--
Phe-GluPhe-GluME172318----
Phenyl alaninePhenylalanineME172292-C00079--
Phospho CholineCholine phosphateME172300-C00588--
PutrescinePutrescineME172253-C00134--
PyrenePyreneME172265-C14335--
SAHS-AdenosylhomocysteineME172325-C00021--
SpermineSpermineME172307-C00750--
TryptophanTryptophanME172309-C00078--
TyrosineTyrosineME172299-C00082--
UMPUMPME172320-C00105--
uoreneFluoreneME172264-C07715--
UracilUracilME172262-C00106--


Analysis: HILIC NEGATIVE ION MODE/Waters XBridge amide column/Metabolites set 2

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
3-hydroxy3-methyl glutaric acid3-Hydroxymethylglutaric acidME172327-C03761--
4-hydroxy benzoic acid4-Hydroxybenzoic acidME172328-C00156--
6-methyl 2-thiouracilMethylthiouracilME172329-C19265 --
ADP_negADPME172330-C00008--
Aminobenzoatep-Aminobenzoic acidME172326-C00568--
Anthracene1AnthraceneME172331-C14315--
anthranilate2-Aminobenzoic acidME172332-C00108--
D-sedoheptulose-1-7-phosphateSedoheptulose 7-phosphateME172333-C05382--
fluorene neg2FluoreneME172334-C07715--
Frctose-6-PhosphateFructose 6-phosphateME172335-C00085--
Glucose-6-PhosphateGlucose 6-phosphateME172336-C00092--
glutathione disulfide_negOxidized glutathioneME172337-C00127--
HBA3R-Hydroxybutyric acidME172338-C01089--
hexose-phosphateHexose 6-phosphateME172339-C00085--
lactateLactic acidME172340-C00186--
Malic acidMalic acidME172341-C00149--
Malonate (Propanedioate)Malonic acidME172342-C00383--
MALTOTETRAOSEMaltotetraoseME172343-C02052--
Methyl malonic acidMethylmalonic acidME172344-C02170--
Methyl succinic acidMethylsuccinic acidME172345-C08645--
N-Aetyl Aspartic acidN-Acetylaspartic acidME172346-C01042--
Octanoic acidCaprylic acidME172347-C06423--
p-aminobenzoatep-Aminobenzoic acidME172348-C00568--
shikimateShikimic acidME172349-C00493--
sn-glycerol-3-phosphatesn-Glycero-3-phosphateME172350-C00093--
succinateSuccinic acidME172351-C00042--
trehalose-6-PhosphateTrehalose 6-phosphateME172352-C00689--
UDP-D-glucoseUDP-glucoseME172353-C00029--
UDP-D-glucuronateUDP-glucuronic acidME172354-C00167--
UDP-N-acetyl-glucosamineUDP-N-acetylglucosamineME172355-C00043--
Uric acidUric acidME172356-C00366--


Analysis: HILIC POSITIVE ION MODE/Waters XBridge amide column/Metabolites set 3

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1 methyl L-histidine1-MethylhistidineME172357-C01152--
1 naphthylamine1-NaphthylamineME172358-C14790--
1 naphthylamine21-NaphthylamineME172359-C14790--
2 naphthylamine2-AminonaphthaleneME172360-C02227--
4aminobenzaldehyde1-ME172362-C00261 --
4 Hydroxybutyric acid4-Hydroxybutyric acidME172361-C00989--
5-Methylcytosine5-MethylcytosineME172363-C02376--
Aniline1AnilineME172364-C00292--
benzene1BenzeneME172365-C01407--
benzi(ghi)perylene1-ME172366-C14318 --
cotinine1CotinineME172367----
Hydroxy methoxy Phenyl GlycolVanylglycolME172368-C05594--
Methyl AdenineMethyladenineME172369-C02216 --
Methyl methoxyacetate-ME172370-C14601--
N-methyl L-alanineN-MethylalanineME172372-C03065--
N, N Dimethyl GlycineDimethylglycineME172371-C01026--
o-toluidene2o-ToluidineME172373-C14403--
S-(5'-Adenosyl)-L-methionineS-AdenosylmethionineME172374-C00019--


Analysis: HILIC POSITIVE ION MODE/Waters XBridge amide column/Metabolites set 4

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1,7-dimethylxanthineParaxanthineME172375-C13747--
AnilineAnilineME172376-C00292--
Benzyl alcoholBenzyl alcoholME172377-C00556--
Cytidine 2,3-cyclic mono­phosphateCMPME172378-C00055--
EpinephirineEpinephrineME172379-C00788--
GuanineGuanineME172380-C00242--
Hippureic acid2-Methylhippuric acidME172381-C01586--
NorepinephrineNorepinephrineME172382-C00547--
PantathonicacidPantothenic acidME172383-C00864--


Analysis: HILIC POSITIVE ION MODE/Phenomenex Luna NH2 column

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2-MethylbutyrylcarnitineCAR 4:0;2MeME172385----
2 Methyl glutamic acidN-Methyl-glutamic acidME172384-C01046--
4-hydroxy benzoic acid4-Hydroxybenzoic acidME172402-C00156--
Amino Adipic acidAminoadipic acidME172388-C00956--
Aminophosphovaleric acid-ME172389-138644--
anthraceneAnthraceneME172404-C14315--
Aspartic acidAspartic acidME172390-C00049--
benzi(ghi)perylene-ME172398-C14318 --
Benzoic acidBenzoic acidME172421-C00180--
Butryl CarnitineCAR 4:0ME172391----
Cotine-ME172411----
Cotinine-good-ME172399----
CreatineCreatineME172392-C00300--
D-Erythronic acid ?-lactone-ME172394----
EthonalamineEthanolamineME172395-C00189--
Glutathione, Reduced (GSH)GlutathioneME172396-C00051--
Glycerophosphocholinesn-Glycero-3-phosphocholineME172397-C00670--
hydroxyprolineHydroxyprolineME172401-C19706--
ImidazoleImidazoleME172403-C01267--
Isobutyryl CarnitineCAR 3:0;2MeME172405----
MethionineMethionineME172406-C00073--
Methyl AdenosineMethyladenosineME172386-C02494 --
Methyl AlanineN-MethylalanineME172387-C02721 --
MethylcysteineMethylcysteineME172408----
Methyl CytosineMethylcytosineME172417-C02376--
Methyl deoxyadenosineN6-Methyl-2'-deoxyadenosineME172393-C03795 --
Methyl GuanineMethylguanineME172416-C04250--
Methyl GuanosineMethylguanosineME172407-C04545--
Methyl PyruvateMethyl pyruvateME172412-C05644 --
N-AcetylglucosamineN-Acetyl-D-glucosamineME172409-C00140--
Napthyl amine-ME172413----
Ng,NG-dimethyl-L-arginineDimethylarginineME172410-C03626 --
o-toluideneo-ToluidineME172422-C14403--
para-toluidene-ME172400-37825--
P-coumaric acidcis-p-Coumaric acidME172414-C00811--
PhenolPhenolME172418-C00146--
Propeonyl CarnitineCAR 3:0ME172415-C03017--
S-methyl-5-thioadenosine5'-MethylthioadenosineME172419-C00170--
TaurineTaurineME172420-C00245--


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