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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 acid Homoserinela...1-Aminocyclopropanecarboxylic acidME281467-C01234,-102.0545084
1-Methyladenosine1-MethyladenosineME281563-C02494-282.1178988
1-Methylhistamine1-MethylhistamineME281484-C05127-126.1027556
1-Methylhistidine 3-Methylhistidine3-MethylhistidineME281523-, C01152-170.092493
1-Methylnicotinamide1-Methyl nicotinamideME281500-C02918-137.0712844
2-Aminoisobutyric acid 2-Aminobutyric acidAminoisobutyric acidME281468-C03665, C02261,C02356-104.0706811
2-(Creatinine-3-yl)propionic acid-ME281531---186.08904
2'-DeoxycytidineDeoxycytidineME281548-C00881-228.098164
4-Guanidinobutyric acid4-Guanidinobutanoic acidME281504-C01035-146.0935383
4-MethylpyrazoleFomepizoleME281461-C07837-83.0626208
5'-Deoxy-5'-methylthioadenosine5'-MethylthioadenosineME281566-C00170-298.094776
5-Hydroxylysine5-HydroxylysineME281518-C16741-163.1075589
6-Aminohexanoic acid6-Aminocaproic acidME281491-C02378-132.10277
AcetylcholineAcetylcholineME281505-C01996-146.1169111
AdenineAdenineME281498-C00147-136.06219
AdenosineAdenosineME281560-C00212-268.104158
ADMADimethylarginineME281538-C03626-203.148314
AlaAlanineME281465-C00041,C00133,C01401-90.0551323
ArgArginineME281525-C00062,C00792-175.11874
Argininosuccinic acidArgininosuccinic acidME281565-C03406-291.130342
AsnAsparagineME281492-C00152,C01905,C16438-133.060628
AspAspartic acidME281496-C00049,C00402,C16433-134.04464
BetaineBetaineME281479-C00719-118.0862175
ButyrylcarnitineCAR 4:0ME281549-C02862-232.1542171
CarboxymethyllysineN(6)-Carboxymethyl-lysineME281543---205.118061
CarnitineCarnitineME281517-C00318,C00487,C15025-162.112242
CarnosineCarnosineME281547-C00386-227.113666
CholineCholineME281471-C00114-104.1069429
CitrullineCitrullineME281527-C00327-176.102808
CreatineCreatineME281494-C00300-133.078773
CreatinineCreatinineME281476-C00791-114.06632
CystathionineCystathionineME281546-C00542,C02291-223.07475
Cysteine glutathione disulfideS-Glutathionyl-cysteineME281574-C05526-427.099232
CytidineCytidineME281552-C00475-244.096415
DiethanolamineDiethanolamineME281473-C06772-106.0863056
Diethylaminomalonic acidDiethyl aminomalonateME281526---176.090774
DyphyllineDyphyllineME281557-C07819-255.106562
EthanolamineEthanolamineME281457-C00189-62.0606717
GABAgamma-Aminobutyric acidME281469-C00334-104.0705853
GlnGlutamineME281508-C00064,C00303,C00819-147.076026
GluGlutamic acidME281511-C00025,C00217,C00302-148.059984
Glu-GluGlu-GluME281562-C01425-277.100505
Glutathione (GSH)GlutathioneME281568-C00051-308.091128
Glutathione (GSSG)_divalentOxidized glutathioneME281567-C00127-307.083178
GlyGlycineME281459-C00037-76.0396789
Gly-AspGly-AspME281537---191.065304
GlycerolGlycerolME281466-C00116-93.0545635
Glycerophosphocholinesn-Glycero-3-phosphocholineME281558-C00670-258.110056
Gly-GlyGly-GlyME281493-C02037-133.06087
GuanosineGuanosineME281564-C00387-284.0989144
HisHistidineME281514-C00135,C00768,C06419-156.076682
HistamineHistamineME281475-C00388-112.0869694
HomocarnosineHomocarnosineME281551-C00884-241.1292
HomocitrullineHomocitrullineME281536-C02427-190.118356
HomoserineHomoserineME281481-C00263-120.066084
HydroxyprolineHydroxyprolineME281488-C01157-132.065588
HypotaurineHypotaurineME281474-C00519-110.026783
HypoxanthineHypoxanthineME281499-C00262-137.045873
IleIsoleucineME281490-C00407,C06418,C16434-132.101866
InosineInosineME281561-C00294-269.088197
IsovalerylcarnitineCAR 4:0;3MeME281554---246.1701
LeuLeucineME281489-C00123,C01570,C16439-132.101254
LysLysineME281509-C00047,C00739,C16440-147.11226
MalonylcarnitineCAR DC3:0ME281555---248.1136156
MetMethionineME281512-C00073,C00855,C01733-150.058193
Methionine sulfoxideMethionine sulfoxideME281520-C02989-166.052206
N5-EthylglutamineN(5)-Ethyl-glutamineME281524-C01047-175.107052
N6-MethyllysineN(6)-MethyllysineME281515-C02728-161.128366
N6,N6,N6-TrimethyllysineN-6-TrimethyllysineME281535-C03793-189.15928
N8-AcetylspermidineN8-AcetylspermidineME281532-C01029-188.1766
N-AcetyllysineN(2)-AcetyllysineME281533-C12989-189.1231733
NicotinamideNiacinamideME281482-C00153-123.0552519
N,N-DimethylglycineDimethylglycineME281470-C01026-104.07108
Nω-Methylarginine-ME281534---189.134285
O-AcetylcarnitineCAR 2:0ME281541-C02571-204.122853
O-Acetylhomoserine　2-Aminoadipic acid-ME281516-C01077, C00956-162.075844
OrnithineOrnithineME281495-C00077,C00515,C01602-133.097215
PhePhenylalanineME281521-C00079,C02057,C02265-166.085607
PhosphorylcholineCholine phosphateME281530-C00588-184.073002
Pipecolic acidPipecolic acidME281486-C00408-130.086101
ProProlineME281477-C00148,C00763,C16435-116.0706549
PutrescinePutrescineME281462-C00134-89.1075815
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME281556-C00647-249.063564
S-AdenosylhomocysteineS-AdenosylhomocysteineME281572-C00021-385.132064
S-AdenosylmethionineS-AdenosylmethionineME281573-C00019-399.145569
SarcosineSarcosineME281464-C00213-90.0551165
SDMASymmetric dimethylarginineME281539---203.1500367
SerSerineME281472-C00065,C00716,C00740-106.0500344
SerotoninSerotoninME281528-C00780-177.10251
S-LactoylglutathioneS-LactoylglutathioneME281571-C03451-380.112982
S-MethylcysteineMethylcysteineME281497---136.0423289
S-MethylmethionineS-MethylmethionineME281519-C03172-164.07446
SpermidineSpermidineME281507-C00315-146.165278
SpermineSpermineME281540-C00750-203.223158
StachydrineStachydrineME281503-C10172-144.101638
TaurineTaurineME281483-C00245-126.0216285
TaurocyamineTaurocyamineME281522-C01959-168.04351
ThiamineThiamineME281559-C00378-265.11215
ThrThreonineME281480-C00188,C00820-120.0654625
threo-β-Methylaspartic acid-ME281510-C03618-148.05963
trans-Glutaconic acidGlutaconic acidME281487-C02214-131.034624
TriethanolamineTriethanolamineME281513-C06771-150.1124333
TrigonellineTrigonellineME281501-C01004-138.054761
Trimethylamine N-oxideTrimethylamine N-oxideME281460-C01104-76.0757899
TrpTryptophanME281542-C00078,C00525,C00806-205.096902
TyrTyrosineME281529-C00082,C01536,C06420-182.080898
UreaUreaME281456-C00086-61.0405014
UridineUridineME281553-C00299-245.0745613
Urocanic acidUrocanic acidME281502-C00785-139.0498357
ValValineME281478-C00183,C06417,C16436-118.086152
β-Alabeta-AlanineME281463-C00099-90.0549846
β-Ala-Lys-ME281545-C05341-218.1499525
γ-Butyrobetaine3-DehydroxycarnitineME281506-C01181-146.117115


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-Hydroxyglutaric acid2-Hydroxyglutaric acidME281590-C02630,C01087,C03196-147.030441
2-Hydroxyisobutyric acid2-Hydroxyisobutyric acidME281576---103.04019
2-Hydroxyvaleric acid2-Hydroxyvaleric acidME281581---117.0565299
2-Oxoisovaleric acidKetoisovaleric acidME281579-C00141-115.04068
3-Hydroxybutyric acid3-Hydroxybutyric acidME281577-C01089,C03197-103.0405668
4-Methyl-2-oxovaleric acid 3-Methyl-2-oxovaleric a...KetoleucineME281584-C00233, C00671,C03465-129.0555567
5-OxoprolinePyroglutamic acidME281583-C01879-128.03589
ADPADPME281617-C00008-426.023398
ADP-riboseADP-riboseME281624-C00301-558.065307
Ascorbic acidVitamin CME281597-C00072-175.02504
ATPATPME281621-C00002-505.988969
Cholic acidCholic acidME281616-C00695-407.2817
Citric acidCitric acidME281599-C00158-191.020598
CMP-N-acetylneuraminateCMP-N-acetylneuraminic acidME281627-C00128-613.141508
CoA_divalentCoenzyme AME281613-C00010-382.550225
CTPCTPME281619-C00063-481.978473
Dihydroxyacetone phosphateDihydroxyacetone phosphateME281594-C00111-168.990849
Ethanolamine phosphatePhosphoethanolamineME281588-C00346-140.011914
FAD_divalentFADME281615-C00016-391.5717563
Fructose 1,6-diphosphateFructose 1,6-bisphosphateME281611-C00354-338.989064
Fructose 6-phosphateFructose 6-phosphateME281608-C05345,C00085-259.022628
Fumaric acidFumaric acidME281578-C00122-115.003679
Glucose 1-phosphateGlucose 1-phosphateME281609-C00103-259.022714
Glucose 6-phosphateGlucose 6-phosphateME281607-C00668,C01172,C00092-259.022507
Glycerol 3-phosphatesn-Glycero-3-phosphateME281595-C00093-171.006854
GTPGTPME281623-C00044-521.984277
IMPIMPME281612-C00130-347.040347
Isethionic acid2-HydroxyethanesulfonateME281582-C05123-124.9922302
Lactic acidLactic acidME281575-C00186,C00256,C01432-89.0247784
Lauric acidLauric acidME281600-C02679-199.17045
Malic acidMalic acidME281585-C00149,C00497,C00711-133.014858
myo-Inositol 1-phosphate myo-Inositol 3-phosphate-ME281610-C01177, C04006-259.022878
N-Acetylaspartic acidN-Acetylaspartic acidME281596-C01042-174.040382
NAD+NAD+ME281628-C00003-662.103054
NADHNADHME281629-C00004-664.1195267
NADP+NADP+ME281630-C00006-742.068148
Octanoic acidCaprylic acidME281589-C06423-143.10783
Pantothenic acidPantothenic acidME281602-C00864-218.103245
Pelargonic acidPelargonic acidME281591-C01601-157.124406
PhosphocreatinePhosphocreatineME281601-C02305-210.028591
PRPPPhosphoribosyl pyrophosphateME281614-C00119-388.946735
p-Toluic acid m-Toluic acid o-Toluic acid-ME281587-C01454, C07211, C07215-135.0456489
Ribose 5-phosphateRibose 5-phosphateME281605-C00117-229.0127075
Ribulose 5-phosphateRibulose 5-phosphateME281604-C00199,C01101-229.012029
Succinic acidSuccinic acidME281580-C00042-117.0195006
Taurocholic acidTaurocholic acidME281622-C05122-514.2893
Terephthalic acidTerephthalic acidME281592-C06337-165.019325
Threonic acidThreonic acidME281586-C01620-135.030485
UDP-glucose UDP-galactose-ME281625-C00029, C00052-565.049469
UDP-N-acetylgalactosamine UDP-N-acetylglucosamineUDP-N-acetylgalactosamineME281626-C00203, C00043-606.075897
Uric acidUric acidME281593-C00366-167.021505
UTPUTPME281620-C00075-482.962009


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