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Analysis: HILIC POSITIVE ION MODE/Waters XBridge amide column

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-Methyl-Histidine1-MethylhistidineME218511-C011526.2-
1-Methylnicotinamide1-Methyl nicotinamideME218527-C029185.7-
1-Methyl tryptophan1-MethyltryptophanME218542-C168315.4-
2-Aminooctanoic acid2-Aminocaprylic acidME218546--5-
2-Aminoheptanoic acid2-Aminoheptanoic acidME218545--6.3-
2-Hydroxypyridine2-HydroxypyridineME218519-C025025.3-
2-Methylglutarate2-Methylglutaric acidME218552--6.3-
Adenosine 3,5-cyclic monophosphate3',5' cyclic AMPME218501-C005756.4-
Deoxycarnitine3-DehydroxycarnitineME218548--6.5-
3-Hydroxy-3-methylglutaryl-CoA3-Hydroxy-3-methylglutaryl-CoAME218488-C003566.7-
4-Acetamidobutanoate4-Acetamidobutanoic acidME218528-C029465.2-
4-Aminobutyraldehyde4-AminobutyraldehydeME218500-C005556.4-
4 Hydroxybutyric acid4-Hydroxybutyric acidME218506-C009895.7-
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME218535-C056355.7-
7-methylguanosine7-MethylguanosineME218543-C206746.3-
AcetylcholineAcetylcholineME218515-C019965.4-
AdenineAdenineME218469-C001476.8-
Adenosine diphosphate riboseADP-riboseME218481-C003017.2-
5-Aminoimidazole-4-carboxamide ribotideAICARME218533-C046776.8-
AlanineAlanineME218476-C002136.3-
Adenosine 5-monophosphateAMPME218446-C000206.8-
ArginineArginineME218453-C000626.3-
ArgininosuccinateArgininosuccinic acidME218529-C034065.5-
AsparagineAsparagineME218471-C001526.6-
AspartameAspartameME218538-C110456.4-
AcetylcarnitineCAR 2:0ME218520-C025715.3-
ButyrylcarnitineCAR 4:0ME218526-C028624.3-
IsovalerylcarnitineCAR 4:0;3MeME218551--6.6-
Heptanoyl carnitineCAR 7:0ME218550--7-
OctanoylcarnitineCAR 8:0ME218525-C028384.3-
N-carbamoyl-L-aspartateCarbamoylaspartateME218497-C004386.2-
CarnitineCarnitineME218483-C003185.6-
CholineCholineME218465-C001145.7-
Phospho CholineCholine phosphateME218502-C005886.5-
CitrullineCitrullineME218484-C003276.5-
Cytidine 5 -MonophosphateCMPME218452-C000556.8-
CreatinineCreatinineME218505-C007915.8-
CystathionineCystathionineME218518-C022916.7-
CysteineCysteineME218462-C000976.8-
CystineCystineME218499-C004916.9-
CytosineCytosineME218491-C003806-
Deoxycytidine monophosphatedCMPME218478-C002396.3-
Deoxyguanosine monophosphatedGMPME218489-C003626.8-
DimethylarginineDimethylarginineME218531-C036266.2-
N, N Dimethyl GlycineDimethylglycineME218508-C010265.4-
ErgothioneineErgothioneineME218534-C055706.3-
Erythrono-1,4-lactoneErythrono-1,4-lactoneME218549-C010405.9-
4-Aminobutyrategamma-Aminobutyric acidME218487-C003345.6-
Glutamyl alanineGlu-AlaME218532-C037386.4-
GlucosamineGlucosamineME218486-C003296.5-
D-Glucosamine 1-phosphateGlucosamine 1-phosphateME218536-C061563.8-
Glutamic acidGlutamic acidME218448-C000256.2-
GlutamineGlutamineME218454-C000646.9-
Glutathione, ReducedGlutathioneME218451-C000516.1-
GlycineGlycineME218449-C000376.2-
Glycine-GlycineGly-GlyME218516-C020375.7-
Gly-LeuGly-LeuME218517-C021556.2-
Guanosine monophosphateGMPME218468-C001447-
GuanosineGuanosineME218492-C003876.1-
HistamineHistamineME218493-C003886.7-
HistidineHistidineME218504-C007686.9-
HomocysteineHomocysteineME218473-C001556.1-
HomoserineHomoserineME218480-C002636.3-
3-HydroxykynurenineHydroxykynurenineME218524-C027946.5-
HypoxanthineHypoxanthineME218479-C002625.7-
IsoleucineIsoleucineME218494-C004075.6-
4-Methyl-2-oxopentanoateKetoleucineME218477-C002336.7-
Kynurenic acidKynurenic acidME218513-C017175.5-
KynurenineKynurenineME218485-C003285.7-
1-Stearoyl-sn-glycero-3-phosphocholineLPC 18:0/0:0ME218544--4.4-
LysineLysineME218450-C000476.3-
Malonyl-CoAMalonyl-CoAME218459-C000835.8-
Myo-InositolMyo-inositolME218467-C001376.6-
MyristateMyristic acidME218553-C064247-
Myristoleic acidMyristoleic acidME218537-C083223.5-
N-Acetyl LysineN(2)-AcetyllysineME218523-C027276.1-
N-acetylalanineN-AcetylalanineME218510-C010735.9-
N-AcetylaspartylglutamateN-Acetyl-Asp-GluME218539-C122705.6-
N-acetyl-glutamineN-AcetylglutamineME218503-C006246.2-
N-Acetyl MethionineN-AcetylmethionineME218521-C027125.7-
N-AcetylornithineN-AcetylornithineME218496-C004376.2-
Nicotinamide adenine dinucleotideNAD+ME218445-C000036.9-
NicotinamideNiacinamideME218472-C001535.3-
Nicotinamide ribonucleotideNicotinamide ribotideME218498-C004556.6-
Methyl alanineN-MethylalanineME218522-C027215.4-
2-MethylglutamateN-Methyl-glutamic acidME218509-C010465.9-
Nonadecanoic acidNonadecylic acidME218541-C165353.3-
PhenylalaninePhenylalanineME218457-C000795.6-
3-PhosphoserinePhosphoserineME218507-C010056.5-
DL-Pipecolic acidPipecolic acidME218495-C004086.3-
ProlineProlineME218470-C001486.2-
PurinePurineME218540-C155875.6-
PutrescinePutrescineME218466-C001347.1-
5-OxoprolinePyroglutamic acidME218514-C018796.4-
S-Adenosyl-L-homocysteineS-AdenosylhomocysteineME218447-C000216.7-
SerineSerineME218455-C000656.4-
SpermidineSpermidineME218482-C003157.5-
S-ribosyl-L-homocysteineS-RibosylhomocysteineME218530-C035396.6-
Succinyl-CoASuccinyl-CoAME218461-C000915.9-
ThiamineThiamineME218490-C003786.8-
ThreonineThreonineME218475-C001886.3-
TryptophanTryptophanME218456-C000785.8-
TyrosineTyrosineME218458-C000826.1-
Uridine 5'-monophosphateUMPME218463-C001056.8-
UracilUracilME218464-C001066.6-
UreaUreaME218460-C000865.6-
ValineValineME218474-C001835.9-
Aspartate-phenyalanine-ME218547--5.5-
Inositol 1-phosphate-ME218512-C011776.7-
Phenylalanine-Glutamate-ME218554--6.5-


Analysis: HILIC NEGATIVE ION MODE/Waters XBridge amide column

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
Anthranilate2-Aminobenzoic acidME218562-C000935.8-
Ketoglutarate2-Oxoglutaric acidME218556-C000266.7-
2,3-Dihydroxybenzoic acid2-Pyrocatechuic acidME218570-C001916.6-
1,3-Bisphospho-D-glycerate3-Phospho-D-glyceroyl dihydrogen phosphateME218574-C002276.8-
3-Phosphoglycerate3-Phosphoglyceric acidME218571-C001963.8-
Dihydroorotate4,5-Dihydroorotic acidME218578-C002995.8-
6-Phospho-D-gluconate6-Phosphogluconic acidME218579-C003376.2-
Acetyl phosphateAcetylphosphateME218573-C002086.6-
Adenosine triphosphateATPME218555-C000086.8-
Cholesterol sulfateCholesterol sulfateME218592-C053826.8-
2'-Deoxyguanosine 5'-diphosphatedGDPME218580-C003456.9-
Farnesyl diphosphateFarnesyl diphosphateME218582-C003836.5-
Fructose 6-phosphateFructose 6-phosphateME218590-C020527-
sedoheptulose-1,7-phosphateFructose 6-phosphateME218591-C053456.5-
Fumaric acidFumaric acidME218564-C001175.4-
Glucuronic acidGlucuronic acidME218569-C001866.2-
Hexose-PhosphateHexose 6-phosphateME218588-C026726.4-
Hydroxyisocaproic acidHydroxyisocaproic acidME218593-C180433.3-
InosineInosineME218576-C002456.3-
LactateLactic acidME218568-C001676.5-
Malic acidMalic acidME218566-C001276.8-
MalonateMalonic acidME218581-C003616.8-
MaltoseMaltoseME218572-C001975.8-
MaltotetraoseMaltotetraoseME218587-C010426.4-
N-Acetyl Aspartic acidN-Acetylaspartic acidME218586-C006686.5-
Glutathione disulfideOxidized glutathioneME218565-C001226.3-
Glucose 6-phophatep-Aminobenzoic acidME218585-C005685.8-
P-aminobenzoatep-Aminobenzoic acidME218584-C004933.8-
PhosphoenolpyruvatePhosphoenolpyruvic acidME218560-C000746.3-
Ribose-5-phosphateRibose 5-phosphateME218563-C001085.8-
ShikimateShikimic acidME218583-C004485.4-
Glycerol-3-Phosphatesn-Glycero-3-phosphateME218589-C000936.6-
sn-glycerol-3-phosphatesn-Glycero-3-phosphateME218561--5.4-
SuccinateSuccinic acidME218558-C000426.4-
TaurineTaurineME218575-C002364.1-
UDP-D-glucoseUDP-glucoseME218557-C000296.5-
UDP-D-glucuronateUDP-glucuronic acidME218567-C00149 6.5-
UDP-N-acetyl-glucosamineUDP-N-acetylglucosamineME218559-C000436.4-
Uric acidUric acidME218595-C003668.8-
UridineUridineME218577-C002946-
Octulose-monophosphate-ME218594--6.8-


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
S-methyl-5-thioadenosine5'-MethylthioadenosineME218600-C001702-
AdenosineAdenosineME218601-C002122.5-
Amino Adipic acidAminoadipic acidME218612-C009565.9-
Aspartic acidAspartic acidME218597-C000492.2-
BetaineBetaineME218609-C007192.9-
Betaine aldehydeBetaine aldehydeME218606-C005761.7-
Propeonyl CarnitineCAR 3:0ME218614-C030172.8-
2-MethylbutyrylcarnitineCAR 4:0;2MeME218616--2.4-
P-coumaric acidcis-p-Coumaric acidME218610-C008113.5-
CreatineCreatineME218603-C003001.3-
Guanidinoacetic acidGuanidoacetic acidME218607-C005813.1-
Homovanillic acidHomovanillic acidME218615-C055823.4-
ImidazoleImidazoleME218613-C015891.8-
IndoleIndoleME218605-C004632.6-
MethionineMethionineME218598-C000733.2-
MethylcysteineMethylcysteineME218618--2.4-
N-AcetylglucosamineN-Acetyl-D-glucosamineME218599-C001402.4-
Pantothenic acidPantothenic acidME218611-C008644.8-
RiboflavinRiboflavinME218602-C002552.3-
S-Adenosyl-L-methionineS-AdenosylmethionineME218596-C000193.5-
Glycerophosphocholinesn-Glycero-3-phosphocholineME218608-C006703.7-
XanthineXanthineME218604-C003851.8-
Aminophosphovaleric acid-ME218617--2.6-


Analysis: HILIC NEGATIVE 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
Hydroxy glutarate2-Hydroxyglutaric acidME218629-C026306.1-
Shikimate-3-phosphate3-Phosphoshikimic acidME218630-C0317514.2-
Carbamoyl phosphateCarbamoylphosphateME218622-C0016910.3-
CitrateCitric acidME218621-C0015814.3-
Dihomo-gamma-linolenic acidDihomo-gamma-linolenic acidME218631-C032423.2-
FructoseFructoseME218632-C109063.2-
Geranyl diphosphateGeranyl diphosphateME218625-C0034114.8-
D-Gluconic acidGluconic acidME218623-C002575.9-
GlucoseGlucoseME218624-C002673.2-
MannoseMannoseME218626-C009363-
Methylmalonic acidMethylmalonic acidME218628-C0217014-
N-acetyl serineN-AcetylserineME218627-C009795.6-
PyruvatePyruvic acidME218619-C000223.2-
RiboseRiboseME218620-C001215-


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