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Analysis: None (Direct infusion) 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 acidME281251-C01234-102.056
1-Methylhistidine1-MethylhistidineME281300---170.091
1-Methylnicotinamide1-Methyl nicotinamideME281281-C02918-137.07
2-Aminoadipic acidalpha-Aminoadipic acidME281295-C00956-162.076
2-Aminobutyric acid2-Aminobutyric acidME281254-C02261,C02356-104.07
2-Aminoisobutyric acidAminoisobutyric acidME281253-C03665-104.07
3-Aminoisobutyric acid3-Aminoisobutanoic acidME281256-C03284,C05145-104.07
3-Guanidinopropionic acid3-Guanidinopropanoic acidME281274-C03065-132.077
3-Methylhistidine3-MethylhistidineME281301-C01152-170.091
4-Guanidinobutyric acid4-Guanidinobutanoic acidME281282-C01035-146.092
5-Aminovaleric acid5-Aminopentanoic acidME281266-C00431-118.086
AdenosineAdenosineME281325-C00212-268.104
AlaAlanineME281247-C00041,C00133,C01401-90.055
AminoacetoneAminoacetoneME281244-C01888-74.059
ArgArginineME281304-C00062,C00792-175.118
Argininosuccinic acidArgininosuccinic acidME281330-C03406-291.128
AsnAsparagineME281277-C00152,C01905,C16438-133.06
AspAspartic acidME281279-C00049,C00402,C16433-134.044
BetaineBetaineME281265-C00719-118.086
ButyrylcarnitineCAR 4:0ME281319-C02862-232.152
CarnitineCarnitineME281296-C00318,C00487,C15025-162.111
CarnosineCarnosineME281318-C00386-227.112
CholineCholineME281257-C00114-104.106
CitrullineCitrullineME281305-C00327-176.102
CreatineCreatineME281273-C00300-132.076
CreatinineCreatinineME281261-C00791-114.066
CyclohexylamineCyclohexylamineME281250-C00571-100.112
CysCysteineME281268-C00097,C00736,C00793-122.026
CystathionineCystathionineME281317-C00542,C02291-223.074
DiethanolamineDiethanolamineME281259-C06772-106.086
DopamineDopamineME281291-C03758-154.087
EthanolamineEthanolamineME281243-C00189-62.061
GABAgamma-Aminobutyric acidME281255-C00334-104.07
GlnGlutamineME281285-C00064,C00303,C00819-147.075
GluGlutamic acidME281287-C00025,C00217,C00302-148.059
Glu-GluGlu-GluME281327-C01425-277.102
Glutathione (GSH)GlutathioneME281333-C00051-308.089
Glutathione (GSSG)_divalentOxidized glutathioneME281332-C00127-307.081
GlyGlycineME281245-C00037-76.039
Gly-AspGly-AspME281310---191.065
GlycerolGlycerolME281249-C00116-93.054
Glycerophosphocholinesn-Glycero-3-phosphocholineME281323-C00670-258.109
Guanidoacetic acidGuanidoacetic acidME281263-C00581-118.061
GuanosineGuanosineME281328-C00387-284.095
HisHistidineME281292-C00135,C00768,C06419-156.076
HomoserinelactoneHomoserine lactoneME281252---102.056
HydroxyprolineHydroxyprolineME281272-C01157-132.065
HypotaurineHypotaurineME281260-C00519-110.027
HypoxanthineHypoxanthineME281280-C00262-137.046
IleIsoleucineME281275-C00407,C06418,C16434-132.101
InosineInosineME281326-C00294-269.088
LeuLeucineME281276-C00123,C01570,C16439-132.101
LipoamideLipoamideME281315-C00248-206.069
LysLysineME281286-C00047,C00739,C16440-147.111
MetMethionineME281289-C00073,C00855,C01733-150.057
Methionine sulfoxideMethionine sulfoxideME281297-C02989-166.052
N5-EthylglutamineN(5)-Ethyl-glutamineME281303-C01047-175.107
N6-MethyllysineN(6)-MethyllysineME281293-C02728-161.13
N8-AcetylspermidineN8-AcetylspermidineME281308-C01029-188.175
N-AcetyllysineN(2)-AcetyllysineME281309-C12989-189.122
N-AcetylornithineN-AcetylornithineME281302-C00437-175.107
N-AcetylserineN-AcetylserineME281288---148.059
NicotinamideNiacinamideME281269-C00153-123.054
O-AcetylcarnitineCAR 2:0ME281313-C02571-204.122
O-AcetylhomoserineO-Acetyl-homoserineME281294-C01077-162.076
OctopamineOctopamineME281290-C04227-154.087
Ophthalmic acidOphthalmic acidME281329---290.133
OrnithineOrnithineME281278-C00077,C00515,C01602-133.097
PhePhenylalanineME281298-C00079,C02057,C02265-166.085
PhosphorylcholineCholine phosphateME281307-C00588-184.072
ProProlineME281262-C00148,C00763,C16435-116.07
PutrescinePutrescineME281246-C00134-89.107
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME281320-C00647-249.063
PyridoxinePyridoxineME281299-C00314-170.08
S-AdenosylmethionineS-AdenosylmethionineME281337-C00019-399.143
SDMASymmetric dimethylarginineME281311---203.149
SerSerineME281258-C00065,C00716,C00740-106.049
S-LactoylglutathioneS-LactoylglutathioneME281336-C03451-380.112
SpermidineSpermidineME281284-C00315-146.164
SpermineSpermineME281312-C00750-203.222
TaurineTaurineME281270-C00245-126.021
ThiamineThiamineME281324-C00378-265.111
ThrThreonineME281267-C00188,C00820-120.065
TrpTryptophanME281314-C00078,C00525,C00806-205.096
TyrTyrosineME281306-C00082,C01536,C06420-182.08
UreaUreaME281242-C00086-61.04
ValValineME281264-C00183,C06417,C16436-118.085
β-Alabeta-AlanineME281248-C00099-90.055
γ-Butyrobetaine3-DehydroxycarnitineME281283-C01181-146.116
γ-Glu-Cysgamma-GlutamylcysteineME281321-C00669-251.068
γ-Glu-Val-GlyGlu-Val-GlyME281331---304.149


Analysis: None (Direct infusion) NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2,3-Diphosphoglyceric acid2,3-Diphosphoglyceric acidME281401-C01159-264.953
2'-CMP-ME281410-C03104-322.045
2-Hydroxyglutaric acid2-Hydroxyglutaric acidME281358-C02630,C01087,C03196-147.03
2-Oxoglutaric acid2-Oxoglutaric acidME281357-C00026-145.015
2-Oxoisovaleric acidKetoisovaleric acidME281344-C00141-115.041
2-Phosphoglyceric acid2-Phosphoglyceric acidME281374-C00631-184.986
3'-CMP3'-CMPME281409-C05822-322.045
3-Hydroxy-3-methylglutaric acid3-Hydroxymethylglutaric acidME281360-C03761-161.046
3-Hydroxybutyric acid3-Hydroxybutyric acidME281340-C01089,C03197-103.04
3-Methyl-2-oxovaleric acid3-Methyl-2-oxovaleric acidME281350-C00671,C03465-129.057
3-Phosphoglyceric acid3-Phosphoglyceric acidME281373-C00197-184.986
4-Methyl-2-oxovaleric acidKetoleucineME281349-C00233-129.057
5-Aminoimidazole-4-carboxamide ribotideAICARME281416-C04677-337.054
5-OxoprolinePyroglutamic acidME281348-C01879-128.036
6-Phosphogluconic acid6-Phosphogluconic acidME281402-C00345-275.018
Acetyl CoA_divalentAcetyl-CoAME281428-C00024-403.558
Adenosine 5'-phosphosulfateAdenosine phosphosulfateME281430-C00224-426.015
ADPADPME281431-C00008-426.023
ADP-glucoseADP-glucoseME281445-C00498-588.078
AMPAMPME281418-C00020-346.058
ATPATPME281439-C00002-505.989
cAMP3',5' cyclic AMPME281414-C00575-328.045
CDPCDPME281426-C00112-402.012
cis-Aconitic acidcis-Aconitic acidME281370-C00417-173.01
Citric acidCitric acidME281378-C00158-191.02
CMPCMPME281411-C00055-322.046
CMP-N-acetylneuraminateCMP-N-acetylneuraminic acidME281452-C00128-613.141
CoA_divalentCoenzyme AME281423-C00010-382.551
CTPCTPME281437-C00063-481.978
dCTPdCTPME281435-C00458-465.985
Decanoic acidCapric acidME281369-C01571-171.14
Dihydroxyacetone phosphateDihydroxyacetone phosphateME281367-C00111-168.992
dTDP-glucosedTDP-glucoseME281441-C00842-563.07
dTTPdTTPME281436-C00459-480.983
Ethanolamine phosphatePhosphoethanolamineME281354-C00346-140.013
FAD_divalentFADME281425-C00016-391.572
Fructose 1,6-diphosphateFructose 1,6-bisphosphateME281417-C00354-338.99
Fructose 6-phosphateFructose 6-phosphateME281395-C05345,C00085-259.024
Fumaric acidFumaric acidME281343-C00122-115.004
Galacturonic acid-1Galacturonic acidME281381---193.036
Galacturonic acid-2Galacturonic acidME281383---193.036
GDPGDPME281432-C00035-442.018
GDP-fucoseGDP-L-fucoseME281446-C00325-588.078
GDP-galactoseGDP-D-galactoseME281449-C02280-604.07
GDP-glucoseGDP-glucoseME281447-C00394-604.07
GDP-mannoseGDP-mannoseME281448-C00096-604.07
Gluconic acidGluconic acidME281384-C00257-195.052
Glucose 1-phosphateGlucose 1-phosphateME281393-C00103-259.024
Glucose 6-phosphateGlucose 6-phosphateME281394-C00668,C01172,C00092-259.024
Glucuronic acid-1Glucuronic acidME281380---193.036
Glucuronic acid-2Glucuronic acidME281382---193.036
Glyceraldehyde 3-phosphateGlyceraldehyde 3-phosphateME281366-C00118,C00661-168.991
Glyceric acidGlyceric acidME281341-C00258-105.019
Glycerol 3-phosphatesn-Glycero-3-phosphateME281368-C00093-171.007
GMPGMPME281420-C00144-362.052
GTPGTPME281440-C00044-521.986
Hexanoic acidCaproic acidME281345-C01585-115.077
HMG CoA_divalent3-Hydroxy-3-methylglutaryl-CoAME281434-C00356-454.572
IMPIMPME281419-C00130-347.04
Isethionic acid2-HydroxyethanesulfonateME281347-C05123-124.992
Isocitric acidIsocitric acidME281377-C00311-191.019
Lactic acidLactic acidME281339-C00186,C00256,C01432-89.025
Lauric acidLauric acidME281385-C02679-199.171
Malic acidMalic acidME281352-C00149,C00497,C00711-133.015
myo-Inositol 1-phosphate-ME281396-C01177-259.024
myo-Inositol 2-phosphatemyo-Inositol 2-phosphateME281398---259.024
myo-Inositol 3-phosphateInositol 3-phosphateME281397-C04006-259.024
N-AcetylcysteineN-AcetylcysteineME281361-C06809-162.023
N-Acetylglucosamine 1-phosphateN-Acetyl-D-glucosamine 1-phosphateME281405-C04256-300.05
N-Acetylglucosamine 6-phosphateN-Acetyl-glucosamine 6-phosphateME281406-C00357-300.05
N-Acetylglutamic acidN-Acetylglutamic acidME281376-C00624-188.057
N-AcetylglutamineN-AcetylglutamineME281375---187.073
N-Acetylneuraminic acidN-Acetylneuraminic acidME281407-C00270-308.101
N-Acetyl-β-alanineN-Acetyl-beta-alanineME281351-C01073-130.052
NAD+NAD+ME281453-C00003-662.104
NADHNADHME281454-C00004-664.12
NADP+NADP+ME281455-C00006-742.07
NADPH_divalentNADPHME281422-C00005-371.54
N-Carbamoylaspartic acidN-Carbamoylaspartic acidME281371-C00438-175.036
N-Glycolylneuraminic acidN-Glycolylneuraminic acidME281413-C03410-324.095
Octanoic acidCaprylic acidME281355-C06423-143.107
O-PhosphoserinePhosphoserineME281372-C01005-184.003
O-Succinylhomoserineo-SuccinylhomoserineME281387-C01118-218.068
Pantothenic acidPantothenic acidME281388-C00864-218.105
Pelargonic acidPelargonic acidME281359-C01601-157.123
PhosphocreatinePhosphocreatineME281386-C02305-210.029
Phosphoenolpyruvic acidPhosphoenolpyruvic acidME281364-C00074-166.975
Phytic acid_divalentMyo-inositol hexakisphosphateME281415-C01204-328.924
PRPPPhosphoribosyl pyrophosphateME281424-C00119-388.945
Pyruvic acidPyruvic acidME281338-C00022-87.009
Quinic acidQuinic acidME281379-C00296-191.058
RheinRheinME281403-C10401-283.024
Ribose 5-phosphateRibose 5-phosphateME281390-C00117-229.012
Ribulose 1,5-diphosphateRibulose 1,5-bisphosphateME281408-C01182-308.979
Ribulose 5-phosphateRibulose 5-phosphateME281391-C00199,C01101-229.012
Sedoheptulose 7-phosphateSedoheptulose 7-phosphateME281404-C05382-289.035
Sorbitol 6-phosphatePseudouridineME281400-C01096-261.038
Succinic acidSuccinic acidME281346-C00042-117.02
SulfotyrosineSulfotyrosineME281399---260.024
Terephthalic acidTerephthalic acidME281362-C06337-165.02
Thiamine diphosphateThiamine diphosphateME281429-C00068-423.031
Threonic acidThreonic acidME281353-C01620-135.031
UDPUDPME281427-C00015-402.997
UDP-galactoseUDP-galactoseME281443-C00052-565.05
UDP-glucoseUDP-glucoseME281442-C00029-565.05
UDP-glucuronic acidUDP-glucuronic acidME281444-C00167-579.029
UDP-N-acetylgalactosamineUDP-N-acetylgalactosamineME281450-C00203-606.076
UDP-N-acetylglucosamineUDP-N-acetylglucosamineME281451-C00043-606.076
UMPUMPME281412-C00105-323.03
Uric acidUric acidME281365-C00366-167.022
UTPUTPME281438-C00075-482.963


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