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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
1,2-Benzisothiazolin-3-one1,2-Benzisothiazol-3(2H)-oneME17027817520-9.93152.0163
ADENINEAdenineME170279190-1.42136.0618
ADENOSINEAdenosineME17028060961-5.66268.1038
ALANINE/SARCOSINEAlanine/SarcosineME170281--0.7190.0552
AllopurinolAllopurinolME1702822094-6.08137.0456
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_R1-ME170283--0.84162.0761
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_R2-ME170284--1.05162.0761
ANTHRANILATE/4-AMINOBENZOATE-ME170285--7.96138.0549
ASPARTATEAspartic acidME1702865960-0.7134.0446
BETAINEBetaineME170287247-0.79118.0862
BOC-D-Phenylalanine-ME170288637610-11.41166.0859
BOC-L-TyrosineTyrosineME170289117439--182.0811
BUTYROBETAINE3-DehydroxycarnitineME170290725C011811.23146.1174
Caffeine-D3CaffeineME17029113001298-7.88198.1066
CamphorCamphorME1702922537-9.72153.1272
CholineCholineME170293305-0.82104.1069
CITRAMALATECitramalic acidME1702941081-2.2171.0263
CITRATECitric acidME170295311-1.86215.0165
CITRULLINECitrullineME1702969750-0.76176.1028
CREATINECreatineME170297586-0.89132.0765
Creatine-D3CreatineME170298--0.88135.0952
Cyclic-ADP RiboseCyclic ADP-riboseME170299123847-3.23542.0677
CYTIDINECytidineME1703006175-1.54244.0928
CYTOSINECytosineME170301597-0.85112.0504
DEOXYURIDINEDeoxyuridineME17030213712-4.38251.0636
Dibutyl phthalateDibutyl phthalateME1703033026-14.7279.158
Dicyclohexyl phthalateDicyclohexyl phthalateME1703046777-15.65331.1899
DIETHANOLAMINEDiethanolamineME1703058113-0.73106.0861
DIHYDROXYACETONE PHOSPHATEDihydroxyacetone phosphateME170306668-0.72171.0052
DiphenylamineDiphenylamineME17030711487-13.67170.0965
Dipropylene glycol-ME1703086510-6.46157.0835
Dipropyleneglycol dibenzoate-ME17030989272-14.58343.1525
DOPAMINEDopamineME170310681-3.04154.0853
D-RiboseRiboseME17031110975657-0.91173.0421
Formyl-5-hydroxykynurenamineFormyl-5-hydroxykynurenamineME170312440743-11.13209.092
FormylkynurenineN-Formyl-L-kynurenineME170313910-10.66237.0864
Garcinia lactone dibutyl ester-ME170314--8.63325.1252
Glutathione DisulfideOxidized glutathioneME17031565359-3.88307.0832
GLYCEROLGlycerolME170316753-0.77115.0367
Glycerophosphocholinesn-Glycero-3-phosphocholineME17031771920-0.75258.1097
GLYCINEGlycineME170318750-0.876.0393
Glycyl-L-leucine_R1Gly-LeuME17031992843-6.79189.1229
Glycyl-L-leucine_R2Gly-LeuME17032092843-6.48189.123
GUANINEGuanineME170321764-1.44152.0564
HEXOSE-6-PHOSPHATEHexose 6-phosphateME170322--0.73261.037
HEXOSE-DISACCHARIDEHexoseME170323--0.79365.1043
HISTAMINEHistamineME170324774-0.72112.0864
HYPOXANTHINEHypoxanthineME170325790-1.97137.0456
IsobutyrylcarnitineCAR(3:0(2Me))ME17032610177002-7.41232.1544
Isocytosine2-Amino-4-hydroxypyrimidineME17032766950-1.55112.0504
IsovalerylcarnitineCAR(4:0(3Me))ME170328169235-7.9246.1695
L-2-PHOSPHOGLYCERIC ACID2-Phosphoglyceric acidME170330439278-0.8186.9995
L-CARNITINECarnitineME17033110917-0.94162.1123
Leu Pro_R1Leu-ProME170332--7.3229.1543
Leu Pro_R2Leu-ProME170333--7.13229.1543
L-GLUTAMINEGlutamineME1703345961-0.71147.0761
L-IsoleucineIsoleucineME1703356306-2.18132.1017
L-(+)-Lactic AcidLactic acidME170329612-0.9391.0392
L-LEUCINELeucineME170336857-2.48132.1017
L-Leucine 13C6LeucineME170337--2.49138.1217
L-Leucine-D10-ME17033816213587-2.45142.1646
L-METHIONINEMethionineME1703396137-1.37150.0582
L-Phenylalanine 13C6PhenylalanineME170340--6.23172.106
L-PROLINEProlineME170341145742-0.84116.0706
L-SERINESerineME1703425951-0.75106.0499
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE-ME170343--1.1118.0862
LysoPC (16:0)LPC 16:0ME170344460602-13.45496.3404
LysoPC (18:0)LPC 18:0ME170345--14.74524.3716
LysoPC (18:1)LPC 18:1ME170346--13.63522.356
LysoPC (18:2)LPC 18:2ME170347--13520.3406
LysoPE (18:0)LPE 18:0ME170348--14.48482.3228
Methionine SulfoxideMethionine sulfoxideME170349847-0.76166.0531
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME17035094214-1.02217.068
METHYL JASMONATEMethyl jasmonateME1703515281929-11.66225.148
Monobutyl phthalateMonobutylphthalateME1703528575-12.39223.0963
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME17035369698-5.2153.0652
N1-Methyl-4-pyridone-5-carboxamideN1-Methyl-4-pyridone-3-carboxamideME170354440810-4.88153.0654
N-Acetyl-ArginineN-AcetylarginineME17035567427-1.55217.1296
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME170356185-2.14190.0711
N-ACETYL-L-ASPARTIC ACID_R1N-Acetylaspartic acidME17035765065-1.62176.0552
N-ACETYL-L-ASPARTIC ACID_R2N-Acetylaspartic acidME17035865065-1.44176.0552
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME170359439197-0.79310.1118
N-ACETYLPUTRESCINEN-AcetylputrescineME170360122356-1.1131.1179
N-ALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME17036192907-1.23189.1227
N-BOC-L-Aspartic AcidAspartic acidME17036299718--134.0447
N-BOC-L-tert-Leucine-ME1703632734668-10.87132.1017
N-BOC-L-Tryptophan_R1TryptophanME170364---205.0967
N-BOC-L-Tryptophan_R2TryptophanME170365---327.1315
N-ButylbenzenesulfonamidePentaethylene glycolME17036619241-11.88214.0894
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINEN-6-TrimethyllysineME170367440120-0.91189.1598
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME17036822880-0.76148.0605
Norephedrine_R1PhenylpropanolamineME17036926934-6.71152.107
Norephedrine_R2PhenylpropanolamineME17037026934-6.53152.107
Norephedrine_R3PhenylpropanolamineME17037126934-6.4152.107
OrthophosphatePhosphoric acidME1703721061-0.7198.9843
Palmitoleic acidPalmitoleic acidME170373445638-14.17255.2311
Pantothenic AcidPantothenic acidME1703746613-6.61220.1174
PEG n5Pentaethylene glycolME17037562551-7.06261.131
PHENETHYLAMINEPhenylethylamineME1703761001-6.84122.0962
PhenylalaninePhenylalanineME1703776140-6.23166.0859
PHOSPHOCHOLINECholine phosphateME1703791014-0.71184.0729
PHOSPHO(ENOL)PYRUVIC ACIDPhosphoenolpyruvic acidME1703781005-0.9168.9894
PICOLINIC ACIDPicolinic acidME1703801018-1.31124.0392
PIPECOLATE/L-PIPECOLIC ACIDPipecolic acidME170381439227-1.21130.0861
Proprionylcarnitine_R1CAR DC3:0ME170382107738-6.44218.1381
Proprionylcarnitine_R2CAR DC3:0ME170383107738-6.69218.1382
PYRIDOXALPyridoxalME1703841050-1.85168.0655
SALICYLAMIDESalicylamideME1703855147-8.26138.0546
SalsolinolSalsolinolME17038691588-4.83180.1019
SN-GLYCEROL 3-PHOSPHATEsn-Glycero-3-phosphateME170387439162-0.72173.0207
Sphingosine (d18:1)SphingosineME1703885280335-13.6300.2896
StachydrineStachydrineME170389115244-1.01144.102
SUCCINATESuccinic acidME1703901110-2.24141.0155
Sulcatol_R1(R)-SulcatolME17039120745-8.96129.1271
Sulcatol_R2Tetrahydrothiophene-1-oxideME17039220745-9.09129.1272
Tetrahydrothiophene-1-oxideTetrahydrothiophene-1-oxideME1703931128-2.24105.037
Texanol-ME1703946490-12.55217.1798
THREONINE/HOMOSERINEThreonine/HomoserineME170395--0.72120.0654
THYMINEThymineME1703961135-3.21127.0503
TRANS-CINNAMATEtrans-Cinnamic acidME170397444539-9.75149.0594
TriethanolamineTriethanolamineME1703987618-0.75150.112
Triethyl phosphateTriethyl phosphateME1703996535-9.32183.0783
TryptophanTryptophanME1704006305-7.63205.0968
Tryptophan-2,3,3-D3TryptophanME170401--7.63208.1162
URACILUracilME1704021174-1.35113.0346
URATEUric acidME1704031175-1.77169.0357
UROCANATEUrocanic acidME170404736715-1.92139.0501


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
1,2-Benzisothiazolin-3-one1,2-Benzisothiazol-3(2H)-oneME17040517520-9.93150.0018
ADENINEAdenineME170406190-1.44134.0476
ADPAdenosineME1704076022-1.19426.0223
ALLANTOINAllantoinME170408204-0.81157.0367
ALPHA-KETOGLUTARIC ACIDOxoglutaric acidME17040951-1.04145.0145
ALPHA-KETOGLUTARIC ACID+2HOxoglutaric acidME17041051-0.95147.0298
ANTHRANILATE2-Aminobenzoic acidME170411227-7.96136.0405
Arachidonic Acid (20:4)Arachidonic acidME170412444899-15.95303.2327
ASPARTATEAspartic acidME17041383887-0.70132.0304
BOC-L-Tyrosine_R1TyrosineME170414---206.0461
BOC-L-Tyrosine_R2TyrosineME170415---280.1188
C5-SUGAR ALCOHOLDihydroxyquinolineME170416--0.80151.0613
C6H12O6-HEXOSE/KETOSE/INOSITOL_R1HexoseME170417--0.82179.0560
C6H12O6-HEXOSE/KETOSE/INOSITOL_R2HexoseME170418--0.98179.0560
Caffeic AcidCaffeic acidME170419689043-9.28179.0355
CITRAMALATECitramalic acidME1704201081-2.21147.0297
CITRATECitric acidME170421311-1.87191.0206
CITRIC ACID-13C6Citric acidME17042216217547-1.87197.0399
CITRULLINECitrullineME1704239750-0.79174.0884
CMPCMPME1704246131-1.02322.0448
CREATINECreatineME170425586-0.89130.0625
Creatine-D3CreatineME170426--0.89133.0813
Cyclic ADP-riboseCyclic ADP-riboseME170427123847-3.29540.0522
CYTIDINECytidineME1704286175-1.57242.0789
DEOXYURIDINEDeoxyuridineME17042913712-4.41227.0681
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME170430--0.80193.0357
DIHYDROXYACETONE PHOSPHATEDihydroxyacetone phosphateME170431668-0.76168.9909
Dinoterb (herbicide)-ME17043214994-14.31239.0675
DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose-ME170433--0.77377.0867
D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATERiboseME170434--0.77229.0119
ETHYLMALONIC ACIDEthylmalonic acidME17043511756-6.07131.0354
Fumaric Acid_R1Fumaric acidME170436-C001222.02115.0036
Fumaric Acid_R2Fumaric acidME170437-C001221.90115.0036
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME170438--0.79195.0508
GLUCOSE/FRUCTOSEHexoseME170439-C00293/C014960.75215.0335
GLUTARATEGlutaric acidME170440743-4.65131.0353
GLYCERIC ACIDGlyceric acidME170441439194-0.82105.0192
GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE2-Phosphoglyceric acidME170442--0.76171.0069
GLYCOLATEGlycolic acidME170443757-0.8575.0083
GLYOXYLIC ACIDGlyoxylic acidME170444760-0.8172.9926
GUANINEGuanineME170445764-1.45150.0419
GuanosineGuanosineME1704466802-6.23282.0854
HIPPURATEHippuric acidME170447464-7.43178.0513
HYPOXANTHINEHypoxanthineME170448790-1.99135.0304
ISOCITRIC ACIDIsocitric acidME1704491198-1.19191.0198
L-2-PHOSPHOGLYCERIC ACID2-Phosphoglyceric acidME170450439278-0.79184.9861
LACTATELactic acidME170451612-1.2189.0239
LACTATE-dimer-ME170452--1.21201.0387
L-CARNITINECarnitineME17045310917-1.06196.0732
Leucine-D10-ME170454--2.47140.1504
L-GLUTAMIC ACIDGlutamic acidME17045533032-0.78146.0463
L-GLUTAMINE_R1GlutamineME1704565961-0.80145.0619
L-GLUTAMINE_R2GlutamineME1704575961-0.95145.0619
Linoleic Acid (18:2)Linoleic acidME1704585280450-16.20279.2336
L-ISOLEUCINE_R1IsoleucineME1704596306-2.45130.0874
L-ISOLEUCINE_R2IsoleucineME1704606306-2.24130.0874
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME170461439283-0.81189.0884
L-Leucine-13C6LeucineME17046271309640-2.51136.1075
L-METHIONINEMethionineME1704636137-1.39148.0436
L-Phenylalanine-13C6PhenylalanineME17046471309396-6.24170.0923
L-SERINE_R1SerineME1704655951-0.70104.0353
L-SERINE_R2SerineME1704665951-0.82104.0353
L-TYROSINETyrosineME1704676057-3.34180.0670
L-Tyrosine-13C6_R1TyrosineME170468--3.34186.0864
L-Tyrosine-13C6_R2TyrosineME170469--3.20186.0865
L-VALINEValineME1704706287-1.12116.0719
LysoPC (18:1)LPC 18:1ME170471--13.62566.3471
LysoPE (16:0)LPE 16:0ME170472--13.33452.2791
LysoPE (18:0)LPE 18:0ME170473--14.49480.3112
LysoPE (18:1)LPE 18:1ME170474--13.45478.2961
LysoPE (20:4)LPE 20:4ME170475--12.90500.2782
MALATEMalic acidME17047692824-1.05133.0144
MALONATEMalonic acidME170477867-1.15103.0034
MannitolMannitolME1704786251-0.80181.0715
Mono-(2-Ethylhexyl) PhthalateMonoethylhexyl phthalic acidME17047920393-13.53277.1455
Mono-(2-Ethylhexyl) Phthalate DimerMonoethylhexyl phthalic acidME17048020393-13.45540.3316
Monobutyl phthalateMonobutylphthalateME1704818575-11.40221.0818
N-ACETYL-DL-GLUTAMIC ACID_R1N-Acetylglutamic acidME170482185-2.16188.0569
N-ACETYL-DL-GLUTAMIC ACID_R2N-Acetylglutamic acidME170483185-2.33188.0568
N-ACETYLGLYCINEN-AcetylglycineME17048410972-1.17116.0352
N-ACETYL-HEXOSAMINEN-AcetylhexosamineME170485--0.93220.0824
N-ACETYL-L-ALANINEN-AcetylalanineME17048688064-2.19130.0511
N-ACETYL-L-ASPARTIC ACID_R1N-Acetylaspartic acidME17048765065-1.64174.0405
N-ACETYL-L-ASPARTIC ACID_R2N-Acetylaspartic acidME17048865065-1.42174.0405
N-ACETYL-L-LEUCINEN-AcetylleucineME17048970912-7.56172.0982
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME170490439197-0.79308.0985
NALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME17049192907-1.25187.1090
N-BOC-L-Aspartic Acid_R1Aspartic acidME170492---232.0824
N-BOC-L-Aspartic Acid_R2Aspartic acidME170493---158.0096
N-BOC-L-tert-Leucine_R1-ME170494--10.87156.0667
N-BOC-L-tert-Leucine_R2-ME170495--10.87230.1396
N-BOC-L-Tryptophan_R1TryptophanME170496---303.1352
N-BOC-L-Tryptophan_R2TryptophanME170497---229.0623
N-FORMYLGLYCINEN-FormylglycineME17049875606-0.98102.0195
Nicotinamide ribotideNicotinamide ribotideME17049914180-0.96379.0548
NICOTINATENicotinic acidME170500938-1.32122.0251
N-METHYL-L-GLUTAMATE_R1N-Methyl-glutamic acidME170501439377-0.85160.0621
N-METHYL-L-GLUTAMATE_R2N-Methyl-glutamic acidME170502439377-1.06160.0620
PantetheinePantetheineME170503479-7.89277.1228
P-Cresol Sulfatep-Cresol sulfateME1705044615423-8.57187.0071
Propionic Acid-13C3Propionic acidME1705059877334-2.2676.0389
PYRIDOXALPyridoxalME1705061050-1.88166.0511
QUINATEQuinic acidME1705076508-0.82191.0566
Salicylic Acid-D4Salicylic acidME17050846782907-9.95141.0500
SARCOSINE/BETA-ALANINE-ME170509--0.8788.0401
SHIKIMATEShikimic acidME1705108742-1.07173.0458
STACHYOSEStachyoseME170511439531-1.01665.2182
SUCCINATE_R1Succinic acidME1705121110-2.26117.0195
SUCCINATE_R2Succinic acidME1705131110-2.15117.0195
SUCCINIC ACID-13C4Succinic acidME17051416213533-2.26121.0325
SulfoacetaldehydeSulfoacetaldehydeME170515160226-0.75122.9760
TARTARIC ACIDTartaric acidME170516444305-0.82149.0092
TAURINETaurineME1705171123-0.71124.0074
THREONINE/HOMOSERINEThreonine/HomoserineME170518--0.77118.0510
THYMINEThymineME1705191135-3.23125.0358
TryptophanTryptophanME1705206305-7.63203.0832
Tryptophan-2,3,3-D3TryptophanME170521--7.63206.1014
URACILUracilME1705221174-1.35111.0202
URATEUric acidME1705231175-1.80167.0214
URIDINEUridineME1705246029-2.77243.0623
UROCANATEUrocanic acidME170525736715-1.95137.0354
XANTHINEXanthineME1705261188-2.44151.0264
Xylenesulfonate-ME17052711868-8.13185.0280


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