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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
Erucamide13Z-DocosenamideME1665635365371-16.98338.3413
2',4'-DIHYDROXYACETOPHENONE2',4'-DihydroxyacetophenoneME1665146990-8.99153.0543
Isocytosine2-Amino-4-hydroxypyrimidineME16657566950-1.60112.0508
2-Hydroxyphenylalanine2-Hydroxy-L-PhenylalanineME1665166950574-3.43182.0815
3,4-Dimethylbenzoic acid3,4-Dimethylbenzoic acidME16651811897-8.55151.0756
3-DEHYDROSHIKIMATE3-DehydroshikimateME166521439774-1.42195.0288
DEOXYCARNITINE3-DehydroxycarnitineME166552725-1.26146.1179
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME1665221662-2.92185.0418
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME16660664969-0.71170.0921
(S)-DIHYDROOROTATE4,5-Dihydroorotic acidME166513439216-1.41159.0416
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME166524500-1.61146.0923
DL-5-HYDROXYLYSINE5-HydroxylysineME1665601029-0.95163.1093
5-HYDROXY-L-TRYPTOPHAN5-Hydroxy-tryptophanME166527144-6.93221.0918
ADENINEAdenineME166530190-1.46136.0615
ALANINE/SARCOSINEAlanine/SarcosineME166532--0.7290.0550
AllopurinolAllopurinolME1665332094-6.09137.0460
ADENOSINE 5'-MONOPHOSPHATEAMPME1665316083-1.52348.0710
ASPARTATEAspartic acidME1665365960-0.70134.0444
N-BOC-L-Aspartic AcidAspartic acidME16661699718--256.0784
Bis(2-ethylhexyl) phthalateBis(2-ethylhexyl)phthalateME1665378343-16.68391.2835
Caffeine-D3CaffeineME16654113001298-7.90198.1066
IsobutyrylcarnitineCAR 3:0;2MeME16657310177002-7.52232.1544
ButyrylcarnitineCAR 4:0ME166540213144-7.64232.1544
IsovalerylcarnitineCAR 4:0;3MeME166576169235-8.20246.1696
Acyl-Carnitine(5-OH)CAR 5:0;OHME166529--6.71262.1648
ProprionylcarnitineCAR DC3:0ME166635107738-6.75218.1390
L-CARNITINECarnitineME16657710917-0.95162.1121
CholineCholineME166542305-0.82104.1071
PHOSPHOCHOLINECholine phosphateME1666331014-0.71184.0729
CITRATECitric acidME166543311-1.84215.0164
CITRULLINE_R1CitrullineME1665449750-0.77176.1026
CITRULLINE_R2CitrullineME1665459750-0.97176.1026
CMPCMPME1665466131-1.01324.0589
CREATINECreatineME166547586-0.88132.0769
Creatine-D3CreatineME166548--0.88135.0955
CYS-GLYCys-GlyME166549439498-1.06179.0459
L-CYSTEINECysteineME1665785862-0.77122.0268
CYTIDINECytidineME1665506175-1.59244.0921
CYTOSINECytosineME166551597-0.91112.0508
DEOXYCYTIDINEDeoxycytidineME16655313711-2.23228.0983
2'-DEOXYGUANOSINEDeoxyguanosineME166515187790-5.74268.1038
DEOXYURIDINEDeoxyuridineME16655413712-4.38251.0635
Dibutyl phthalateDibutyl phthalateME1665563026-14.73279.1581
Dicyclohexyl phthalateDicyclohexyl phthalateME1665576777-15.70331.1900
5,6-DIHYDROURACILDihydrouracilME166526649-1.28115.0503
DiphenylamineDiphenylamineME16655811487-13.70170.0963
(R)-MALATED-Malic acidME16651292824-1.04157.0105
3,4-DIHYDROXY-L-PHENYLALANINEDOPAME1665176047-2.31198.0763
DOPAMINEDopamineME166561681-2.97154.0864
ETHYLMALONIC ACIDEthylmalonic acidME16656411756-6.10133.0496
4-AMINOBUTANOATE (GABA)gamma-Aminobutyric acidME166523119-0.79104.0708
L-GLUTAMINEGlutamineME1665825961-0.72147.0766
D-GLYCERIC ACIDGlyceric acidME166555439194-1.15129.0183
GLYCEROLGlycerolME166566753-0.78115.0365
GUANIDINOACETATEGuanidoacetic acidME166568763-0.77118.0611
GUANINEGuanineME166569764-1.40152.0543
GUANOSINEGuanosineME1665706802-6.24284.0981
HYPOXANTHINEHypoxanthineME166571790-1.96137.0460
4-IMIDAZOLEACETIC ACIDImidazoleacetic acidME16652596215-0.96127.0500
INOSINEInosineME1665726021-6.10269.0871
ISOCITRIC ACIDIsocitric acidME1665741198-0.95215.0164
LEUCINE_R1LeucineME166580857-2.57132.1021
LEUCINE_R2LeucineME166581857-2.25132.1021
L-Leucine 13C6LeucineME166583--2.58138.1222
L-Leucine-D10LeucineME16658416213587-2.54142.1646
Leu ProLeu-ProME166579--7.36229.1542
LysoPC (16:0)_R1LPC 16:0ME166591460602-13.53496.3397
LysoPC (16:0)_R2LPC 16:0ME166592--13.38518.3218
LysoPC (16:1)LPC 16:1ME16659324779461-12.63494.3240
LysoPC (20:4)LPC 20:4ME166594--13.63544.3391
LysoPC (22:6)LPC 22:6ME166595--12.96568.3417
LysoPE (18:0)LPE 18:0ME166596--14.50482.3243
LysoPE (18:1)LPE 18:1ME1665979547071-13.46480.3063
LysoPE (20:4)_R1LPE 20:4ME166598--12.88502.2941
LysoPE (20:4)_R2LPE 20:4ME166599--12.70502.2943
LysoPE (22:4)_R1LPE 22:4ME166600--13.59530.3234
LysoPE (22:4)_R2LPE 22:4ME166601--13.47530.3234
LysoPE (22:6)_R1LPE 22:6ME166602--12.90526.2923
LysoPE (22:6)_R2LPE 22:6ME166603--12.77526.2924
L-METHIONINEMethionineME1665856137-1.40150.0583
Methionine SulfoxideMethionine sulfoxideME166604847-0.76166.0530
Monobutyl phthalateMonobutylphthalateME1666058575-12.43223.0962
N1-Methyl-4-pyridone-5-carboxamideN1-Methyl-4-pyridone-3-carboxamideME166607440810-4.96153.0660
N-ALPHA-ACETYL-L-LYSINE_R1N(2)-AcetyllysineME16661492907-1.05189.1237
N-ALPHA-ACETYL-L-LYSINE_R2N(2)-AcetyllysineME16661592907-1.22189.1236
N-ACETYL-L-ALANINEN-AcetylalanineME16661088064-2.31154.0458
N-Acetyl-ArginineN-AcetylarginineME16660867427-1.57217.1297
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME16661165065-1.40176.0549
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME166609185-2.14190.0709
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME166612439197-0.78310.1121
N-ACETYLPUTRESCINEN-AcetylputrescineME166613122356-1.12131.1177
NICOTINAMIDENiacinamideME166620936-1.58123.0555
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME16662122880-0.75148.0603
N-MethylnicotinamideN-MethylnicotinamideME16662264950-0.90137.0711
O-SUCCINYL-L-HOMOSERINEo-SuccinylhomoserineME166626439406-1.97220.0819
Glutathione DisulfideOxidized glutathioneME16656565359-3.96307.0835
Palmitoleic acid_R1Palmitoleic acidME166627445638-14.06255.2312
Palmitoleic acid_R2Palmitoleic acidME166628445638-14.24255.2312
Pantothenic AcidPantothenic acidME1666296613-6.63220.1175
NONANOATE_R1Pelargonic acidME1666238158-11.77181.1226
NONANOATE_R2Pelargonic acidME1666248158-11.47181.1226
PEG n5Pentaethylene glycolME16663062551-7.07261.1311
L-Phenylalanine 13C6PhenylalanineME166586--6.31172.1066
PhenylalaninePhenylalanineME1666326140-6.32166.0866
PHENETHYLAMINEPhenylethylamineME1666311001-6.94122.0965
OrthophosphatePhosphoric acidME1666251061-0.8498.9844
PIPECOLATE/L-PIPECOLIC ACIDPipecolic acidME166634439227-1.20130.0863
L-PROLINEProlineME166587145742-0.84116.0708
PYRIDOXALPyridoxalME1666361050-1.91168.0653
PYRIDOXINEPyridoxineME1666371054-2.76170.0791
5-OXO-L-PROLINEPyroglutamic acidME1665287405-1.75130.0497
QUINATEQuinic acidME1666386508-0.90215.0485
D-RiboseRiboseME16656210975657-0.93173.0426
Sulcatol(R)-SulcatolME16664220745-8.99129.1276
SEROTONIN-NH3SerotoninME1666395202-6.91160.0758
SN-GLYCEROL 3-PHOSPHATEsn-Glycero-3-phosphateME166640439162-0.73173.0209
Glycerophosphocholinesn-Glycero-3-phosphocholineME16656771920-0.75258.1096
SUCCINATESuccinic acidME1666411110-2.24141.0160
TAURINETaurineME1666431123-0.70126.0219
Tetrahydrothiophene-1-oxideTetrahydrothiophene-1-oxideME1666441128-2.24105.0367
THREONINE/HOMOSERINEThreonine/HomoserineME166645--0.72120.0656
THYMINEThymineME1666461135-3.23127.0501
TRANS-CINNAMATEtrans-Cinnamic acidME166647444539-9.78149.0599
Triethyl phosphateTriethyl phosphateME1666486535-9.35183.0783
L-Tryptophan 13C11TryptophanME166588--7.68216.1333
N-BOC-L-Tryptophan_R1TryptophanME166617---205.0966
N-BOC-L-Tryptophan_R2TryptophanME166618---327.1320
TryptophanTryptophanME1666496305-7.68205.0966
Tryptophan-2,3,3-D3TryptophanME166650--7.68208.1161
BOC-L-TyrosineTyrosineME166539117439--182.0814
L-Tyrosine 13C6TyrosineME166589--3.43188.1014
URACILUracilME1666511174-1.34113.0347
URATEUric acidME1666521175-1.77169.0356
URIDINEUridineME1666536029-2.74267.0576
UROCANATEUrocanic acidME166654736715-1.83139.0501
3,5-Di-tert-butylbenzaldehyde_R1-ME1665196440942-14.31219.1742
3,5-Di-tert-butylbenzaldehyde_R2-ME1665206440942-14.16219.1741
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_R1-ME166534--0.90162.0756
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_R2-ME166535--1.02162.0757
BOC-D-Phenylalanine-ME166538637610-11.44166.0866
Dipropylene glycol-ME1665596510-6.49157.0833
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE-ME166590--1.11118.0865
N-Butylbenzenesulfonamide-ME16661919241-11.91214.0893


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
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME166702439283-0.83189.0881
ALPHA-HYDROXYISOBUTYRIC ACID2-Hydroxyisobutyric acidME16666511671-2.30103.0397
L-2-PHOSPHOGLYCERIC ACID2-Phosphoglyceric acidME166696439278-0.74184.9858
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME1666561662-2.95161.0457
3-methyladipic acid3-Methyladipic acidME16665712292-7.86159.0666
3-SULFINO-L-ALANINE3-Sulfino-alanineME1666581549098-0.80152.0023
4-Dodecylbenzenesulfonate4-Dodecylbenzenesulfonic acidME1666604378467-13.37325.1839
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME166661500-1.63144.0778
4-oxoproline4-Oxo-prolineME166662107541-1.77128.0352
ADENINEAdenineME166663190-1.49134.0472
ALDOPENTOSEAldopentoseME166664--0.89149.0452
Arachidonic Acid (20:4)Arachidonic acidME166666444899-15.99303.2328
ASPARTATEAspartic acidME16666883887-0.71132.0300
N-BOC-L-Aspartic Acid_R1Aspartic acidME166722---232.0822
N-BOC-L-Aspartic Acid_R2Aspartic acidME166723---158.0092
AZELAIC ACIDAzelaic acidME1666692266-8.41187.0978
CITRAMALATECitramalic acidME1666721081-2.20147.0299
CITRATECitric acidME166673311-1.85191.0198
CITRIC ACID-13C6Citric acidME16667416217547-1.85197.0395
CMPCMPME1666756131-1.01322.0446
CREATINECreatineME166676586-0.88130.0623
CYTIDINECytidineME1666776175-1.61242.0786
Docosahexaenoic Acid (22:6)DHAME166679445580-15.73327.2325
DIHYDROXYACETONE PHOSPHATEDihydroxyacetone phosphateME166678668-0.73168.9905
ETHYLMALONIC ACIDEthylmalonic acidME16668211756-6.09131.0350
Fumaric AcidFumaric acidME166683444972C001222.01115.0038
D-SACCHARIC ACIDGlucaric acidME16668133037-0.72209.0301
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME166684--0.74195.0504
L-GLUTAMIC ACIDGlutamic acidME16669833032-0.75146.0459
L-GLUTAMINEGlutamineME1666995961-0.71145.0615
GLUTATHIONEGlutathioneME166687124886-1.56306.0772
GLYCERIC ACIDGlyceric acidME166689439194-0.83105.0191
GLYCOLATEGlycolic acidME166691757-0.7975.0080
N-AMIDINO-L-ASPARTATEGuanidinosuccinic acidME166721439918-0.88174.0520
GuanosineGuanosineME1666926802-6.24282.0843
GLUCOSE/FRUCTOSE_R1HexoseME166685-C00293/C014960.70215.0333
GLUCOSE/FRUCTOSE_R2HexoseME1666865793-0.70217.0298
HOMOVANILLATEHomovanillic acidME1666931738-7.48181.0504
HYPOXANTHINEHypoxanthineME166694790-1.98135.0314
ISOCITRIC ACIDIsocitric acidME1666951198-1.09191.0196
L-ISOLEUCINEIsoleucineME1667016306-2.28130.0872
LEUCINELeucineME166697857-2.58130.0872
Linoleic Acid (18:2)Linoleic acidME1667005280450-16.25279.2335
LysoPC (18:1)LPC 18:1ME166707--13.59566.3487
LysoPE (16:0)LPE 16:0ME166708--13.27452.2798
LysoPE (18:0)LPE 18:0ME166709--14.49480.3084
LysoPE (18:1)_R1LPE 18:1ME166710--13.48478.2929
LysoPE (18:1)_R2LPE 18:1ME16671153480925-12.52478.2930
LysoPE (20:4)LPE 20:4ME166712--12.87500.2793
LysoPE (22:6)LPE 22:6ME166713--12.88524.2774
Plasmenyl-LysoPE (P-18:1)LPE P-18:1ME166730--13.86462.3007
MALATEMalic acidME16671492824-1.05133.0140
Mono-(2-Ethylhexyl) Phthalate DimerMonoethylhexyl phthalic acidME16671520393-13.56540.3329
N-ACETYL-L-ALANINEN-AcetylalanineME16671888064-2.19130.0511
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME16671965065-1.41174.0406
N-Acetylaspartylglutamic acidN-Acetyl-Asp-GluME1667165255-2.92303.0826
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME166717185-2.16188.0565
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME166720439197-0.77308.0984
NICOTINAMIDENiacinamideME166728936-1.60121.0405
N-METHYL-L-GLUTAMATEN-Methyl-glutamic acidME166729439377-0.88160.0616
L-Phenylalanine-13C6PhenylalanineME16670371309396-6.32170.0919
2-AMINOETHYL DIHYDROGEN PHOSPHATEPhosphoethanolamineME1666551015-0.70140.0116
GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATEPhosphoglyceric acidME166690--0.73171.0066
PYRIDOXALPyridoxalME1667311050-1.93166.0509
D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATERiboseME166680--0.74229.0113
Salicylic Acid-D4Salicylic acidME16673246782907-9.97141.0497
3-tert-Butyladipic acidSebacic acidME1666595192-9.87201.1128
SUCCINATESuccinic acidME1667351110-2.26117.0191
SUCCINIC ACID-13C4Succinic acidME16673616213533-2.26121.0329
SulfoacetaldehydeSulfoacetaldehydeME166737160226-0.72122.9756
TARTARIC ACIDTartaric acidME166738444305-0.79149.0088
TAURINETaurineME1667391123-0.71124.0073
THREONINE/HOMOSERINEThreonine/HomoserineME166740--0.70118.0511
L-Tryptophan-13C11TryptophanME166704--7.67214.1196
N-BOC-L-Tryptophan_R1TryptophanME166726---229.0620
N-BOC-L-Tryptophan_R2TryptophanME166727---303.1352
TryptophanTryptophanME1667416305-7.67203.0829
Tryptophan-2,3,3-D3TryptophanME166742--7.67206.1011
BOC-L-Tyrosine_R1TyrosineME166670---206.0458
BOC-L-Tyrosine_R2TyrosineME166671---280.1186
L-TYROSINETyrosineME1667056057-3.44180.0666
L-Tyrosine-13C6TyrosineME16670612144755-3.44186.0865
URACILUracilME1667431174-1.35111.0197
URATEUric acidME1667441175-1.78167.0212
URIDINEUridineME1667456029-2.77243.0620
Ascorbic acidVitamin CME16666754670067-1.09175.0243
XANTHINEXanthineME1667461188-2.43151.0260
GLYCERALDEHYDE/LACTATE-ME166688--1.2189.0239
N-BOC-L-tert-Leucine_R1-ME166724--10.89156.0663
N-BOC-L-tert-Leucine_R2-ME166725--10.89230.1394
SARCOSINE/BETA-ALANINE_R1-ME166733--0.8888.0399
SARCOSINE/BETA-ALANINE_R2-ME166734--0.7188.0398
Xylenesulfonate-ME16674711868-7.98185.0276


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