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Analysis: UHPLC 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-CARBOXYLATE1-Aminocyclopropanecarboxylic acidME154878535-0.74102.0550
3-UREIDOPROPIONATEUreidopropionic acidME154879111-1.14133.0599
4-AMINOBUTANOATE (GABA)gamma-Aminobutyric acidME154880119-0.76104.0708
4-HYDROXYPROLINEcis-4-HydroxyprolineME1548815810-0.73132.0658
ADENINEAdenineME154882190-1.44136.0619
ALANINE/SARCOSINEAlanine/SarcosineME154883--0.7190.0550
ALDO/KETO-HEXOSEHexoseME154884--0.71203.0527
ALDOPENTOSEAldopentoseME154885--0.77173.0418
BETAINEBetaineME154886247-0.75118.0861
ButyrylcarnitineCAR 4:0ME154887213144-7.40232.1542
CholineCholineME154888305-0.81104.1072
CMPCMPME1548896131-0.98324.0590
CREATINECreatineME154890586-0.87132.0766
Creatine-D3CreatineME154891--0.86135.0954
CREATININECreatinineME154892588-0.88114.0663
CYS-GLYCys-GlyME154893439498-0.89179.0484
CYTOSINECytosineME154894597-0.97112.0504
Dibutyl phthalateDibutyl phthalateME1548953026-14.67279.1582
DIETHANOLAMINEDiethanolamineME1548968113-0.71106.0862
DIHYDROXYACETONE PHOSPHATEDihydroxyacetone phosphateME154897668-0.71171.0055
DiphenylamineDiphenylamineME15489811487-13.68170.0962
Dipropylene glycol-ME1548996510-6.32157.0838
Erucamide13Z-DocosenamideME1549005365371-16.85338.3418
GLUCOSAMINE/MANNOSAMINE-ME154901--0.71180.0864
Glycerophosphocholinesn-Glycero-3-phosphocholineME15490271920-0.74258.1095
Glycyl-L-leucineGly-LeuME15490392843-6.66189.1234
GUANINEGuanineME154904764-1.67152.0564
GUANOSINEGuanosineME1549056802-6.08284.0981
HEXOSE-6-PHOSPHATEHexose 6-phosphateME154906--0.72261.0369
HEXOSE-DISACCHARIDEHexose disaccharideME154907--0.78365.1056
INOSINEInosineME1549086021-5.86269.0871
Isocytosine2-Amino-4-hydroxypyrimidineME15490966950-1.42112.0505
L-CARNITINECarnitineME15491010917-0.89162.1127
L-CYSTEINECysteineME1549115862-0.75122.0271
LEUCINELeucineME154913857-2.31132.1018
Leu ProLeu-ProME154912--7.26229.1541
L-GLUTAMIC ACIDGlutamic acidME15491433032-0.74148.0606
L-GLUTAMINEGlutamineME1549155961-0.71147.0763
L-IsoleucineIsoleucineME1549166306-2.02132.1018
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME154917439283-0.89191.1025
L-Leucine 13C6LeucineME154918--2.31138.1221
L-Leucine-D10LeucineME15491916213587-2.27142.1647
L-METHIONINEMethionineME1549206137-1.31150.0583
L-Phenylalanine 13C6PhenylalanineME154921--5.96172.1062
L-PROLINEProlineME154922145742-0.83116.0706
L-Tryptophan 13C11TryptophanME154923--7.61216.1345
L-Tyrosine 13C6TyrosineME154924--3.09188.1013
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE-ME154925--1.06118.0861
LysoPC (18:2)LPC 18:2ME154926--13.17520.3387
LysoPE (18:0)LPE 18:0ME154927--14.61482.3259
LysoPE (18:1)LPE 18:1ME1549289547071-13.53480.3077
LysoPE (20:4)LPE 20:4ME154929--12.89502.2913
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME15493094214-1.00217.0687
Monobutyl phthalateMonobutylphthalateME1549318575-12.40223.0960
N-ACETYL-HEXOSAMINEN-AcetylhexosamineME154932--0.82244.0792
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME154933439197-0.79310.1122
N-ACETYLPUTRESCINEN-AcetylputrescineME154934122356-1.04131.1179
N-BOC-L-Aspartic AcidAspartic acidME15493599718--134.0448
OrthophosphatePhosphoric acidME1549361061-0.7198.9845
Pantothenic AcidPantothenic acidME1549376613-6.53220.1174
PEG n5Pentaethylene glycolME15493862551-7.03261.1309
PHENETHYLAMINEPhenylethylamineME1549391001-6.85122.0964
PHOSPHOCHOLINECholine phosphateME1549401014-0.72184.0735
Pyroglutamic AcidPyroglutamic acidME1549417405-1.67130.0500
THREONINE/HOMOSERINEThreonine/HomoserineME154942--0.72120.0654
TRANS-CINNAMATEtrans-Cinnamic acidME154943444539-9.76149.0596
Triethyl phosphateTriethyl phosphateME1549446535-9.30183.0780
TrigonellineTrigonellineME1549455570-0.83138.0543
TryptophanTryptophanME1549466305-7.61205.0976
Tryptophan-2,3,3-D3TryptophanME154947--7.61208.1157
Tryptophan-2,3,3-D3-NH3TryptophanME154948--7.61191.0892
Tryptophan-NH3TryptophanME154949--7.61188.0707


Analysis: UHPLC NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
3-tert-Butyladipic acidSebacic acidME1549505192-9.86201.1131
4-oxoproline4-Oxo-prolineME154951107541-1.69128.0352
ADPADPME1549526022-1.02426.0227
ASPARTATEAspartic acidME15495383887-0.71132.0304
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL...-ME154954--0.79341.1081
C6H12O6-HEXOSE/KETOSE/INOSITOLHexoseME154955--0.75179.0563
CITRATECitric acidME154956311-1.78191.0201
CITRIC ACID-13C6Citric acidME15495716217547-1.79197.0395
CMPCMPME1549586131-0.99322.0453
CREATINECreatineME154959586-0.87130.0621
DIHYDROXYACETONE PHOSPHATEDihydroxyacetone phosphateME154960668-0.71168.9904
Dinoterb (herbicide)-ME15496114994-14.31239.0676
DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose-ME154962--0.76377.0856
D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATERiboseME154963--0.71229.0114
Fructose 1,6-bisphosphateFructose 1,6-bisphosphateME15496410267-0.71338.9878
GLUCOSE/FRUCTOSE_R1HexoseME154965--0.73215.0333
GLUCOSE/FRUCTOSE_R2HexoseME1549665793-0.73217.0297
GLUTATHIONEGlutathioneME154967124886-1.47306.0769
GLYCERALDEHYDE/LACTATE-ME154968--1.1989.0237
GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATEPhosphoglyceric acidME154969--0.72171.0063
GUANINEGuanineME154970764-1.38150.0422
HYPOXANTHINEHypoxanthineME154971790-1.89135.0313
INOSINEInosineME1549726021-5.87267.0729
ISOCITRIC ACIDIsocitric acidME1549731198-1.08191.0200
L-GLUTAMIC ACIDGlutamic acidME15497433032-0.75146.0457
L-GLUTAMINEGlutamineME1549755961-0.72145.0621
L-Tryptophan-13C11TryptophanME154976--7.61214.1196
LysoPE (18:0)LPE 18:0ME154977--14.61480.3095
LysoPE (18:1)LPE 18:1ME154978--13.53478.2943
LysoPE (20:4)LPE 20:4ME154979--12.97500.2807
MALATEMalic acidME15498092824-1.04133.0145
Mono-(2-Ethylhexyl) PhthalateMonoethylhexyl phthalic acidME15498120393-13.54277.1441
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME154982185-2.04188.0565
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME15498365065-1.37174.0410
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME154984439197-0.79308.0990
PHOSPHOCHOLINECholine phosphateME1549851014-0.72218.0351
SARCOSINE/BETA-ALANINE-ME154986--0.8788.0400
TAURINETaurineME1549871123-0.70124.0075
Tryptophan-2,3,3-D3TryptophanME154988--7.60206.1010
URATEUric acidME1549891175-1.73167.0211
URIDINE-5-MONOPHOSPHATEUMPME1549906030-1.15323.0287


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