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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-Aminocyclopropane-1-carboxylic acid1-Aminocyclopropanecarboxylic acidME561521-C01234-102.055
Acetoacetamide-ME561548-C11106-102.055
HexylamineHexylamineME561601-C08306-102.128
N-MethylalanineN-MethylalanineME561632-C02721-104.070
2-Aminoisobutyric acidAminoisobutyric acidME561530-C03665-104.071
3-Aminobutyric acid3-Aminobutyric acidME561537-No ID-104.071
3-Aminoisobutyric acid3-Aminoisobutanoic acidME561538-C03284,C05145-104.071
GABAgamma-Aminobutyric acidME561584-C00334-104.071
N,N-DimethylglycineDimethylglycineME561633-C01026-104.071
CholineCholineME561569-C00114-104.107
2,3-Diaminopropionic acid2,3-Diaminopropionic acidME561532-C03401,C06393-105.066
SerSerineME561665-C00065,C00716,C00740-106.049
DiethanolamineDiethanolamineME561579-C06772-106.086
HypotaurineHypotaurineME561609-C00519-110.027
CytosineCytosineME561578-C00380-112.051
HistamineHistamineME561603-C00388-112.087
UracilUracilME561688-C00106-113.035
1-Pyrroline 5-carboxylic acid1-Pyrroline-5-carboxylic acidME561526-C03912-114.055
CreatinineCreatinineME561573-C00791-114.066
3-Amino-2-piperidone3-Amino-2-piperidoneME561536-No ID-115.085
ProProlineME561650-C00148,C00763,C16435-116.071
Guanidoacetic acidGuanidoacetic acidME561598-C00581-118.061
5-Aminovaleric acid5-Aminopentanoic acidME561542-C00431-118.086
ValValineME561692-C00183,C06417,C16436-118.086
2,4-Diaminobutyric acid2,4-Diaminobutyric acidME561533-C03283-119.081
BetaineBetaineME561562-C00719-119.089
2-Methylserine2-MethylserineME561531-C02115-120.065
4-Amino-3-hydroxybutyric acid-ME561540-C03678-120.065
allo-ThreonineAllothreonineME561554-C05519-120.065
ThrThreonineME561677-C00188,C00820-120.065
HomoserineHomoserineME561607-C00263-120.066
Betaine aldehyde_+H2OBetaine aldehydeME561563-C00576-120.102
Anserine_divalentAnserineME561556-C01262-121.068
CysCysteineME561574-C00097,C00736,C00793-122.027
2-Amino-2-(hydroxymethyl)-1,3-propanediol2-Amino-2-methylol-propane-1,3-diolME561528-C07182-122.081
NicotinamideNiacinamideME561639-C00153-123.055
TaurineTaurineME561671-C00245-126.021
1-Methylhistamine1-MethylhistamineME561524-C05127-126.103
1-Aminocyclopentanecarboxylic acid1-Azaniumylcyclopentane-1-carboxylateME561520-C03969-130.086
Pipecolic acidPipecolic acidME561648-C00408-130.086
trans-Glutaconic acidGlutaconic acidME561679-C02214-131.034
N-AcetylputrescineN-AcetylputrescineME561629-C02714-131.118
HydroxyprolineHydroxyprolineME561608-C01157-132.065
cis-4-Hydroxyprolinecis-4-HydroxyprolineME561570-C03440-132.066
CreatineCreatineME561572-C00300-132.076
IleIsoleucineME561611-C00407,C06418,C16434-132.102
LeuLeucineME561617-C00123,C01570,C16439-132.102
6-Aminohexanoic acid6-Aminocaproic acidME561545-C02378-132.103
AsnAsparagineME561560-C00152,C01905,C16438-133.060
Gly-GlyGly-GlyME561593-C02037-133.060
OrnithineOrnithineME561645-C00077,C00515,C01602-133.097
ThiaprolineThioprolineME561676-No ID-134.027
AspAspartic acidME561561-C00049,C00402,C16433-134.044
AdenineAdenineME561549-C00147-136.061
HypoxanthineHypoxanthineME561610-C00262-137.045
1-Methylnicotinamide1-Methyl nicotinamideME561525-C02918-137.071
TrigonellineTrigonellineME561681-C01004-138.055
Urocanic acidUrocanic acidME561691-C00785-139.050
1H-Imidazole-4-propionic acid-ME561527-No ID-141.065
1-Methyl-4-imidazoleacetic acidMethylimidazoleacetic acidME561522-C05828-141.066
EctoineEctoineME561581-C06231-143.081
N-Ethylmaleimide_+H2ON-EthylmaleimideME561631-C02441-144.065
StachydrineStachydrineME561670-C10172-144.101
4-Guanidinobutyric acid4-Guanidinobutanoic acidME561541-C01035-146.092
γ-Butyrobetaine3-DehydroxycarnitineME561704-C01181-146.117
SpermidineSpermidineME561668-C00315-146.165
GlnGlutamineME561585-C00064,C00303,C00819-147.076
LysLysineME561618-C00047,C00739,C16440-147.112
GluGlutamic acidME561586-C00025,C00217,C00302-148.060
Isoglutamic acidIsoglutamic acidME561614-C05574-148.060
N-AcetylserineN-AcetylserineME561630-No ID-148.060
threo-β-Methylaspartic acid-ME561678-C03618-148.060
MetMethionineME561620-C00073,C00855,C01733-150.058
TriethanolamineTriethanolamineME561680-C06771-150.112
GuanineGuanineME561599-C00242-152.058
N1-Methyl-4-pyridone-5-carboxamideN1-Methyl-4-pyridone-3-carboxamideME561634-C05843-153.066
HisHistidineME561602-C00135,C00768,C06419-156.076
Imidazolelactic acidImidazolelactic acidME561612-C05568-157.061
BetonicineBetonicineME561564-C08269-160.097
Ala-AlaAla-AlaME561553-C00993-161.092
N6-MethyllysineN(6)-MethyllysineME561637-C02728-161.128
2-Aminoadipic acidalpha-Aminoadipic acidME561529-C00956-162.076
CarnitineCarnitineME561567-C00318,C00487,C15025-162.112
PterinPterinME561651-C00715-164.057
S-MethylmethionineS-MethylmethionineME561661-C03172-164.074
Methionine sulfoxideMethionine sulfoxideME561621-C02989-166.052
7-Methylguanine7-MethylguanineME561546-C02242-166.073
PhePhenylalanineME561646-C00079,C02057,C02265-166.086
TaurocyamineTaurocyamineME561672-C01959-168.044
PyridoxalPyridoxalME561653-C00250-168.065
PyridoxaminePyridoxamineME561654-C00534-169.096
Tyr-Arg_divalentTyr-ArgME561686-No ID-169.595
3-Methylhistidine3-MethylhistidineME561539-C01152-170.092
MetronidazoleMetronidazoleME561623-C07203-172.071
N5-EthylglutamineN(5)-Ethyl-glutamineME561635-C01047-175.107
N-AcetylornithineN-AcetylornithineME561628-C00437-175.107
ArgArginineME561557-C00062,C00792-175.119
Guanidinosuccinic acidGuanidinosuccinic acidME561597-C03139-176.066
CitrullineCitrullineME561571-C00327-176.102
SerotoninSerotoninME561667-C00780-177.102
GluconolactoneGluconolactoneME561588-C00198-179.054
GlucosamineGlucosamineME561589-C00329-180.086
TheobromineTheobromineME561673-C07480-181.073
TyrTyrosineME561685-C00082,C01536,C06420-182.080
PhosphorylcholineCholine phosphateME561647-C00588-184.073
N8-AcetylspermidineN8-AcetylspermidineME561638-C01029-188.175
Gly-LeuGly-LeuME561594-No ID-189.122
N6-AcetyllysineN6-AcetyllysineME561636-C02727-189.123
N-AcetyllysineN(2)-AcetyllysineME561627-C12989-189.123
Nω-Methylarginine-ME561641-No ID-189.134
HomoarginineHomoarginineME561604-C01924-189.135
HomocitrullineHomocitrullineME561606-C02427-190.119
2,6-Diaminopimelic acid2,6-Diaminopimelic acidME561534-C00666-191.102
Tyrosine methyl esterMethyl tyrosinateME561687-C03404-196.096
N-AcetylhistidineN-AcetylhistidineME561626-C02997-198.087
ADMADimethylarginineME561551-C03626-203.149
SDMASymmetric dimethylarginineME561664-No ID-203.150
SpermineSpermineME561669-C00750-203.223
O-AcetylcarnitineCAR 2:0ME561642-C02571-204.122
TrpTryptophanME561684-C00078,C00525,C00806-205.097
CarboxymethyllysineN(6)-Carboxymethyl-lysineME561566-No ID-205.118
KynurenineKynurenineME561616-C00328,C01718-209.092
β-Ala-LysAla-LysME561703-C05341-218.149
N-AcetylglucosylamineN-Acetyl-beta-glucosaminylamineME561625-C01239-221.111
N-Acetylgalactosamine or N-Acetylmannosamine-ME561624-C01132,C00645-222.097
CystathionineCystathionineME561575-C00542,C02291-223.074
CarnosineCarnosineME561568-C00386-227.113
2'-DeoxycytidineDeoxycytidineME561535-C00881-228.097
ErgothioneineErgothioneineME561582-C05570-230.095
ButyrylcarnitineCAR 4:0ME561565-C02862-232.154
γ-Glu-2-aminobutyric acid-ME561705-No ID-233.112
Ser-GluSer-GluME561666-No ID-235.092
7,8-Dihydrobiopterin7,8-DihydrobiopterinME561547-C02953-240.109
HomocarnosineHomocarnosineME561605-C00884-241.128
5,6,7,8-Tetrahydrobiopterin-ME561543-C00272-242.125
CytidineCytidineME561577-C00475-244.092
UridineUridineME561690-C00299-245.077
IsovalerylcarnitineCAR 4:0;3MeME561615-No ID-246.169
MalonylcarnitineCAR DC3:0ME561619-No ID-248.112
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME561655-C00647-249.063
γ-Glu-CysGlu-CysME561706-C00669-251.069
DyphyllineDyphyllineME561580-C07819-255.107
Glycerophosphocholinesn-Glycero-3-phosphocholineME561596-C00670-258.109
ThiamineThiamineME561674-C00378-265.111
AdenosineAdenosineME561550-C00212-268.103
InosineInosineME561613-C00294-269.087
Glu-GluGlu-GluME561587-C01425-277.104
SaccharopineSaccharopineME561662-C00449-277.139
1-Methyladenosine1-MethyladenosineME561523-C02494-282.119
GuanosineGuanosineME561600-C00387-284.098
OctanoylcarnitineCAR 8:0ME561643-C02838-288.215
Ophthalmic acidOphthalmic acidME561644-No ID-290.134
Argininosuccinic acidArgininosuccinic acidME561559-C03406-291.129
5'-Deoxy-5'-methylthioadenosine5'-MethylthioadenosineME561544-C00170-298.096
Arg-GluArg-GluME561558-No ID-304.162
Glutathione (GSSG)_divalentOxidized glutathioneME561591-C00127-307.082
Glutathione (GSH)GlutathioneME561590-C00051-308.090
S-MethylglutathioneS-MethylglutathioneME561660-C11347-322.106
NMNNicotinamide ribotideME561640-C00455-335.063
Thiamine phosphateTMPME561675-C01081-345.077
RiboflavinRiboflavinME561656-C00255-377.149
S-LactoylglutathioneS-LactoylglutathioneME561659-C03451-380.112
S-AdenosylhomocysteineS-AdenosylhomocysteineME561657-C00021-385.128
S-AdenosylmethionineS-AdenosylmethionineME561658-C00019-399.144
Cysteine glutathione disulfideS-Glutathionyl-cysteineME561576-C05526-427.095
TrimethylamineTrimethylamineME561682-C00565-60.081
UreaUreaME561689-C00086-61.040
EthanolamineEthanolamineME561583-C00189-62.060
AminoacetoneAminoacetoneME561555-C01888-74.060
MethylguanidineMethylguanidineME561622-C02294-74.071
GlyGlycineME561592-C00037-76.039
Trimethylamine N-oxideTrimethylamine N-oxideME561683-C01104-76.076
PiperidinePiperidineME561649-C01746-86.097
PutrescinePutrescineME561652-C00134-89.108
AlaAlanineME561552-C00041,C00133,C01401-90.055
SarcosineSarcosineME561663-C00213-90.055
β-AlaAlanineME561702-C00099-90.055
GlycerolGlycerolME561595-C00116-93.055


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-Hydroxybutyric acid2-Hydroxybutyric acidME561708-C05984-103.041
3-Hydroxybutyric acid3-Hydroxybutyric acidME561712-C01089,C03197-103.041
Fumaric acidFumaric acidME561751-C00122-115.004
Hexanoic acidCaproic acidME561763-C01585-115.077
N-AcetylglycineN-AcetylglycineME561780-No ID-116.035
Succinic acidSuccinic acidME561800-C00042-117.020
2-Hydroxyvaleric acid2-Hydroxyvaleric acidME561710-No ID-117.057
Isethionic acid2-HydroxyethanesulfonateME561766-C05123-124.991
5-OxoprolinePyroglutamic acidME561721-C01879-128.036
N-AcetylalanineN-AcetylalanineME561774-No ID-130.051
Glutaric acidGlutaric acidME561759-C00489-131.035
3-Ureidopropionic acidUreidopropionic acidME561716-C02642-131.046
Malic acidMalic acidME561771-C00149,C00497,C00711-133.015
Threonic acidThreonic acidME561803-C01620-135.031
Ethanolamine phosphatePhosphoethanolamineME561746-C00346-140.012
4-Acetamidobutanoic acid4-Acetamidobutanoic acidME561719-C02946-144.067
Adipic acidAdipic acidME561725-C06104-145.051
2-Hydroxyglutaric acid2-Hydroxyglutaric acidME561709-C02630,C01087,C03196-147.030
3-Phenylpropionic acidHydrocinnamic acidME561714-C05629-149.060
XanthineXanthineME561818-C00385-151.026
Pelargonic acidPelargonic acidME561790-C01601-157.124
Uric acidUric acidME561809-C00366-167.022
2-Amino-3-phosphonopropionic acid-ME561707-C05672-168.008
Dihydroxyacetone phosphateDihydroxyacetone phosphateME561744-C00111-168.992
Glycerol 3-phosphatesn-Glycero-3-phosphateME561760-C00093-171.007
Decanoic acidCapric acidME561743-C01571-171.140
IsovalerylalanineIsovalerylalanineME561768-No ID-172.099
N-AcetylleucineN-AcetylleucineME561781-C02710-172.099
N-AcetylasparagineN-AcetylasparagineME561775-No ID-173.057
Ascorbic acidVitamin CME561733-C00072-175.026
Allantoic acidAllantoic acidME561729-C00499-175.046
Hippuric acidHippuric acidME561764-C01586-178.051
3-Phosphoglyceric acid3-Phosphoglyceric acidME561715-C00197-184.986
N-AcetylglutamineN-AcetylglutamineME561779-No ID-187.073
N-Acetylglutamic acidN-Acetylglutamic acidME561778-C00624-188.057
Citric acidCitric acidME561738-C00158-191.021
Phenaceturic acidPhenylacetylglycineME561791-C05598-192.068
Glucuronic acidGlucuronic acidME561758-C00191-193.036
Galacturonic acidGalacturonic acidME561752-C00333-193.037
Gluconic acidGluconic acidME561755-C00257-195.052
Lauric acidLauric acidME561770-C02679-199.171
N2-Acetylaminoadipic acidN-Acetyl-2-aminoadipic acidME561784-C12986-202.073
5-Methoxyindoleacetic acid5-Methoxyindoleacetic acidME561720-No ID-204.068
PhosphocreatinePhosphocreatineME561792-C02305-210.030
3-Indoxylsulfuric acidIndoxyl sulfateME561713-No ID-212.003
Pantothenic acidPantothenic acidME561789-C00864-218.104
Ethyl glucuronideEthyl glucuronideME561747-No ID-221.068
Ribose 5-phosphateRibose 5-phosphateME561797-C00117-229.013
Ribulose 5-phosphateRibulose 5-phosphateME561798-C00199,C01101-229.013
Ascorbate 2-sulfate-ME561732-C02812-254.984
Fructose 6-phosphateFructose 6-phosphateME561750-C05345,C00085-259.024
Glucose 1-phosphateGlucose 1-phosphateME561756-C00103-259.024
Glucose 6-phosphateGlucose 6-phosphateME561757-C00668,C01172,C00092-259.024
myo-Inositol 1-phosphate,myo-Inositol 3-phosphate-ME561772-C01177,C04006-259.024
myo-Inositol 2-phosphatemyo-Inositol 2-phosphateME561773-No ID-259.024
2,3-Diphosphoglyceric acid2,3-Diphosphoglyceric acidME561711-C01159-264.954
6-Phosphogluconic acid6-Phosphogluconic acidME561722-C00345-275.018
RheinRheinME561796-C10401-283.024
XanthosineXanthosineME561819-C01762-283.069
Sedoheptulose 7-phosphateSedoheptulose 7-phosphateME561799-C05382-289.034
N-Acetylglucosamine 1-phosphateN-Acetylglucosamine 1-phosphateME561776-C04256-300.050
N-Acetylglucosamine 6-phosphateN-Acetyl-glucosamine 6-phosphateME561777-C00357-300.051
N-Acetylneuraminic acidN-Acetylneuraminic acidME561782-C00270-308.101
CMPCMPME561739-C00055-322.046
UMPUMPME561808-C00105-323.030
N-Glycolylneuraminic acidN-Glycolylneuraminic acidME561783-C03410-324.096
Ascorbate 2-glucoside-ME561731-C18339-337.079
Fructose 1,6-diphosphateFructose 1,6-bisphosphateME561749-C00354-338.990
AMPAMPME561730-C00020-346.057
IMPIMPME561765-C00130-347.042
GMPGMPME561761-C00144-362.052
NADPH_divalentNADPHME561788-C00005-371.540
CoA_divalentCoenzyme AME561741-C00010-382.552
PRPPPhosphoribosyl pyrophosphateME561794-C00119-388.947
FAD_divalentFADME561748-C00016-391.573
CDPCDPME561735-C00112-402.012
UDPUDPME561804-C00015-402.997
Acetyl CoA_divalentAcetyl-CoAME561723-C00024-403.558
Cholic acidCholic acidME561737-C00695-407.281
Propionyl CoA_divalentPropionyl-CoAME561793-C00100-410.564
Isobutyryl CoA_divalentIsobutyryl-CoAME561767-C00630-417.574
Thiamine diphosphateThiamine diphosphateME561802-C00068-423.032
3',5'-ADPAdenosine 3',5'-diphosphateME561718-C00054-426.024
ADPADPME561726-C00008-426.024
GDPGDPME561753-C00035-442.018
Adenylosuccinic acidAdenylsuccinic acidME561724-C03794-462.068
CTPCTPME561742-C00063-481.978
UTPUTPME561810-C00075-482.964
CDP-cholineCDP-cholineME561736-C00307-487.102
ATPATPME561734-C00002-505.990
Taurocholic acidTaurocholic acidME561801-C05122-514.286
GTPGTPME561762-C00044-521.985
ADP-riboseADP-riboseME561728-C00301-558.066
dTDP-glucosedTDP-glucoseME561745-C00842-563.070
UDP-glucose or UDP-galactose-ME561805-C00029,C00052-565.050
UDP-glucuronic acidUDP-glucuronic acidME561806-C00167-579.029
ADP-glucose or GDP-fucoseADP-glucoseME561727-C00498,C00325-588.078
GDP-glucoseGDP-glucoseME561754-C00394-604.072
UDP-N-acetylgalactosamine or UDP-N-acetylglucosami...-ME561807-C00203,C00043-606.076
CMP-N-acetylneuraminateCMP-N-acetylneuraminic acidME561740-C00128-613.142
NAD+NADME561785-C00003-662.104
NADHNADHME561786-C00004-664.119
3'-Dephospho CoA3'-Dephospho-CoAME561717-C00882-686.143
NADP+NADPME561787-C00006-742.070
Pyruvic acidPyruvic acidME561795-C00022-87.010
Lactic acidLactic acidME561769-C00186,C00256,C01432-89.025


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