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Analysis: Reversed phase POSITIVE 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 acidME237155439283-0.88191.1028
Isocytosine2-Amino-4-hydroxypyrimidineME23713866950-1.56112.0510
Anthranilate2-Aminobenzoic acidME237083227-8.61120.0447
2-hydroxyglutarate+Na2-Hydroxyglutaric acidME237060--1.49171.0268
2-Hydroxyphenylalanine2-Hydroxy-L-PhenylalanineME2370616950574-3.34182.0810
a-Ketoglutaric Acid2-Oxoglutaric acidME23707751-1.09147.0289
3'-CMP3'-CMPME2370626131-1.63324.0590
DEOXYCARNITINE3-DehydroxycarnitineME237108725-1.35146.1176
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME23717864969-0.71170.0920
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME237067500-1.58146.0924
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME237069137-0.73132.0656
DL-5-HYDROXYLYSINE5-HydroxylysineME2371091029-0.61163.1076
5-Hydroxymethyl-2-furaldehyde5-Hydroxymethyl-2-furancarboxaldehydeME237072237332-0.80127.0392
5-HYDROXY-L-TRYPTOPHAN_R15-Hydroxy-tryptophanME237070144-6.66221.0921
5-HYDROXY-L-TRYPTOPHAN_R25-Hydroxy-tryptophanME237071144-6.88221.0920
ADENINE_R1AdenineME237075190-1.44136.0617
ADENINE_R2AdenineME237076190-1.54136.0616
ALANINE/SARCOSINE_R1Alanine/SarcosineME237078--0.7190.0555
ALANINE/SARCOSINE_R2Alanine/SarcosineME237079--0.9090.0555
AllopurinolAllopurinolME2370812094-6.05137.0459
L-ANSERINEAnserineME237144112072-0.75241.1296
L-ARGININEArginineME2371456322-0.70175.1189
ASPARTATE_R1Aspartic acidME2370845960-0.71134.0449
ASPARTATE_R2Aspartic acidME2370855960-0.60134.0449
N-BOC-L-Aspartic Acid_R1Aspartic acidME237185---134.0449
N-BOC-L-Aspartic Acid_R2Aspartic acidME237186---256.0788
BETAINEBetaineME237086247-0.98118.0865
Caffeine-D3CaffeineME23709013001298-7.89198.1065
Isobutyrylcarnitine_R1CAR 3:0;2MeME23713610177002-7.51232.1543
Isobutyrylcarnitine_R2CAR 3:0;2MeME23713710177002-7.42232.1544
Isovalerylcarnitine_R1CAR 4:0;3MeME237139169235-8.04246.1699
Isovalerylcarnitine_R2CAR 4:0;3MeME237140169235-8.18246.1699
Isovalerylcarnitine_R3CAR 4:0;3MeME237141169235-8.25246.1699
Acyl-Carnitine(5-OH)CAR 5:0;OHME237074--6.73262.1648
OctanoylcarnitineCAR 8:0ME23719511953814-10.51288.2168
ProprionylcarnitineCAR DC3:0ME237203107738-6.79218.1388
L-CARNITINECarnitineME23714610917-0.96162.1125
Chenodeoxycholic Acid (CDCA)_R1Chenodeoxycholic acidME237091--12.37357.2783
Chenodeoxycholic Acid (CDCA)_R2Chenodeoxycholic acidME237092--12.26357.2783
Cholic AcidCholic acidME237095221493-11.15373.2735
CholineCholineME237096305-0.85104.1074
PHOSPHOCHOLINECholine phosphateME2372001014-0.71184.0733
CITRULLINECitrullineME2370979750-0.78176.1032
CMP_R1CMPME2370986131-1.01324.0589
CMP_R2CMPME2370996131-1.22324.0589
CREATINECreatineME237100586-0.89132.0769
Creatine-D3_R1CreatineME237101--0.89135.0956
Creatine-D3_R2CreatineME237102--0.69157.0795
CREATININECreatinineME237103588-0.92114.0666
Cyclic-ADP Ribose_R1Cyclic ADP-riboseME237104123847-3.11542.0686
Cyclic-ADP Ribose_R2Cyclic ADP-riboseME237105123847-3.19542.0690
L-CYSTATHIONINECystathionineME237147439258-0.67223.0740
L-CystineCystineME23714867678-0.70241.0309
CYTIDINECytidineME2371066175-1.56244.0923
CYTOSINECytosineME237107597-1.01112.0510
5,6-DIHYDROURACILDihydrouracilME237068649-1.31115.0505
ErgothioneineErgothioneineME2371105351619-1.08231.0986
Formyl-5-hydroxykynurenamineFormyl-5-hydroxykynurenamineME237111440743-11.13209.0918
4-AMINOBUTANOATE (GABA)_R1gamma-Aminobutyric acidME237065119-0.79104.0711
4-AMINOBUTANOATE (GABA)_R2gamma-Aminobutyric acidME237066119-0.93104.0711
L-GLUTAMINEGlutamineME2371515961-0.71147.0764
GLYCINEGlycineME237115750-0.7176.0400
Chenodeoxycholyglycine (GCDCA)_R1Glycochenodeoxycholic acidME237093--11.30450.3210
Chenodeoxycholyglycine (GCDCA)_R2Glycochenodeoxycholic acidME237094--11.45450.3207
Glycocholic Acid (GCA)_R1Glycocholic acidME237116--10.46488.2982
Glycocholic Acid (GCA)_R2Glycocholic acidME237117--10.46448.3056
Glycocholic Acid (GCA)_R3Glycocholic acidME237118--10.46430.2951
Glycocholic Acid (GCA)_R4Glycocholic acidME237119--10.38466.3164
Glycocholic Acid (GCA)_R5Glycocholic acidME237120--10.46466.3164
Glycodeoxycholic acid (GDCA)_R1Glycodeoxycholic acidME237121--11.44432.3105
Glycodeoxycholic acid (GDCA)_R2Glycodeoxycholic acidME237122--11.30472.3030
Glycodeoxycholic acid (GDCA)_R3Glycodeoxycholic acidME237123--11.45472.3030
Glycodeoxycholic acid (GDCA)_R4Glycodeoxycholic acidME237124--11.30432.3102
Glycodeoxycholic acid (GDCA)_R5Glycodeoxycholic acidME237125--11.30414.2997
Glycoursodeoxycholic acid (G-UDCA)_R1Glycoursodeoxycholic acidME237126--10.63432.3109
Glycoursodeoxycholic acid (G-UDCA)_R2Glycoursodeoxycholic acidME237127--10.63414.2997
Glycoursodeoxycholic acid (G-UDCA)_R3Glycoursodeoxycholic acidME237128--10.64450.3210
GUANINE_R1GuanineME237129764-1.44152.0565
GUANINE_R2GuanineME237130764-1.77152.0567
ALDO/KETO-HEXOSEHexoseME237080--0.69203.0527
HEXOSE-DISACCHARIDE_R1Hexose disaccharideME237131--0.72365.1052
HEXOSE-DISACCHARIDE_R2Hexose disaccharideME237132--1.01365.1053
Hippuric AcidHippuric acidME237133464-7.93180.0656
L-HISTIDINEHistidineME2371526274-0.69156.0768
HOMOCYSTEINEHomocysteineME237134778-1.01136.0425
Hydroxyhippuric acidHydroxyhippuric acidME23713510253-7.92196.0394
3-HYDROXYKYNURENINEHydroxykynurenineME23706389-3.14225.0869
L-IsoleucineIsoleucineME2371536306-2.22132.1021
Kynurenic AcidKynurenic acidME2371423845-7.71190.0499
L-KYNURENINEKynurenineME237154161166-6.51209.0919
L-(+)-Lactic AcidLactic acidME237143612-0.7691.0395
L-Leucine 13C6_R1LeucineME237158--2.53138.1221
L-Leucine 13C6_R2LeucineME237159--2.44138.1221
L-LEUCINE_R1LeucineME237156857-2.53132.1021
L-LEUCINE_R2LeucineME237157857-2.45132.1021
Leu Pro_R1Leu-ProME237149--7.34229.1546
Leu Pro_R2Leu-ProME237150--7.18229.1546
LysoPC (16:0)LPC 16:0ME237169--13.64518.3213
LysoPC (16:1)LPC 16:1ME23717024779461-12.84494.3239
LysoPC (18:2)LPC 18:2ME237171--13.03520.3398
LysoPC (20:4)LPC 20:4ME237172--13.82544.3394
LysoPE (18:0)LPE 18:0ME237173--14.48482.3242
LysoPE (18:1)_R1LPE 18:1ME2371749547071-13.46480.3085
LysoPE (18:1)_R2LPE 18:1ME2371759547071-13.63480.3086
LysoPE (22:6)LPE 22:6ME237176--12.92526.2922
L-LYSINE_R1LysineME2371625962-0.63147.1128
L-LYSINE_R2LysineME2371635962-0.70147.1127
L-METHIONINEMethionineME2371646137-1.38150.0584
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME23717794214-0.82217.0667
N1-Methyl-2-pyridone-5-carboxamide_R1N1-Methyl-2-pyridone-5-carboxamideME237179--5.22153.0657
N1-Methyl-2-pyridone-5-carboxamide_R2N1-Methyl-2-pyridone-5-carboxamideME237180--5.29153.0657
N1-Methyl-4-pyridone-5-carboxamideN1-Methyl-4-pyridone-3-carboxamideME237181440810-4.82153.0658
N-ALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME23718492907-1.25189.1232
N-Acetyl-ArginineN-AcetylarginineME23718267427-1.57217.1295
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME23718365065-1.41176.0555
NICOTINAMIDE_R1NiacinamideME237190936-1.57123.0556
NICOTINAMIDE_R2NiacinamideME237191936-1.37123.0556
NICOTINAMIDE-N-OXIDENicotinamide N-oxideME237193--1.54139.0497
NICOTINAMIDE MONONUCLEOTIDENicotinamide ribotideME23719214180-1.05335.0635
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME23719422880-0.75148.0605
ORNITHINEOrnithineME2371966262-0.63133.0973
Glutathione DisulfideOxidized glutathioneME23711365359-3.82307.0830
Pantothenic AcidPantothenic acidME2371986613-6.61220.1179
L-Phenylalanine 13C6PhenylalanineME237165--6.26172.1063
PhenylalaninePhenylalanineME2371996140-6.27166.0863
OrthophosphatePhosphoric acidME2371971061-0.7698.9844
PIPECOLATE/L-PIPECOLIC ACID_R1Pipecolic acidME237201439227-1.20130.0865
PIPECOLATE/L-PIPECOLIC ACID_R2Pipecolic acidME237202439227-1.28130.0864
L-PROLINEProlineME237166145742-0.84116.0710
PYRIDOXALPyridoxalME2372051050-1.87168.0654
5-OXO-L-PROLINEPyroglutamic acidME2370737405-1.75130.0500
QUINATE_R1Quinic acidME2372066508-1.08193.0707
QUINATE_R2Quinic acidME2372076508-0.89193.0708
PYRIDINE-2,3-DICARBOXYLATEQuinolinic acidME2372041066-1.76168.0283
L-SERINESerineME2371675951-0.70106.0503
Glycerophosphocholinesn-Glycero-3-phosphocholineME23711471920-0.75258.1100
SPERMIDINESpermidineME2372081102-0.56146.1652
SPERMINESpermineME2372091103-0.54203.2231
StachydrineStachydrineME237210115244-1.04144.102
TAURINETaurineME2372111123-0.70126.0223
THREONINE/HOMOSERINEThreonine/HomoserineME237212--0.72120.0657
TrigonellineTrigonellineME2372135570-0.93138.0551
N-BOC-L-Tryptophan_R1TryptophanME237188---205.0971
N-BOC-L-Tryptophan_R2TryptophanME237189---327.1311
TryptophanTryptophanME2372146305-7.67205.0974
Tryptophan-2,3,3-D3TryptophanME237215--7.66208.1163
Tryptophan-2,3,3-D3-NH3TryptophanME237216--7.67191.0898
Tryptophan-NH3TryptophanME237217--7.67188.0707
BOC-L-Tyrosine_R1TyrosineME237088---182.0812
BOC-L-Tyrosine_R2TyrosineME237089---304.1153
L-Tyrosine 13C6TyrosineME237168--3.34188.1009
3-UREIDOPROPIONATEUreidopropionic acidME237064111-1.19133.0608
URATEUric acidME2372181175-1.75169.0355
URIDINEUridineME2372196029-2.71267.0586
UROCANATEUrocanic acidME237220736715-1.93139.0502
Ursodeoxycholic Acid (UDCA)_R1Ursodeoxycholic acidME237221--11.41357.2783
Ursodeoxycholic Acid (UDCA)_R2Ursodeoxycholic acidME237222--11.51357.2783
Xanthurenic AcidXanthurenic acidME2372235699-7.46206.0448
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE-ME237082--0.89162.0762
BOC-D-Phenylalanine-ME237087637610-11.41166.0863
GLUCOSAMINE/MANNOSAMINE-ME237112--0.80180.0867
L-Leucine-D10_R1-ME237160--2.49142.1647
L-Leucine-D10_R2-ME237161--2.41142.1648
N-BOC-L-tert-Leucine-ME2371872734668-10.88132.1020


Analysis: Reversed phase NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2,4-Dinitrophenol (herbicide)2,4-DinitrophenolME2372241493-11.04183.0048
2-hydroxyglutarate2-Hydroxyglutaric acidME23722543-1.39147.0297
ALPHA-HYDROXYISOBUTYRIC ACID2-Hydroxyisobutyric acidME23724211671-2.24103.0397
L-2-PHOSPHOGLYCERIC ACID2-Phosphoglyceric acidME237274439278-0.77184.9851
3,4-Dihydroxybenzenesulfonic Acid3,4-Dihydroxybenzenesulfonic acidME237227189003-6.75188.9860
3'-CMP3'-CMPME2372286131-1.53322.0439
3-Hydroxydecanoic acid3-Hydroxydecanoic acidME23722926612-11.31187.1336
3-METHYL-2-OXOVALERIC ACID3-Methyl-2-oxovaleric acidME23723147-6.87129.0556
3-SULFINO-L-ALANINE3-Sulfino-alanineME2372321549098-0.80152.0018
4-Hydroxybenzenesulfonic Acid4-Hydroxybenzenesulfonic acidME2372334765-7.16172.9911
4-oxoproline4-Oxo-prolineME237234107541-1.75128.0352
5-HYDROXY-L-TRYPTOPHAN5-Hydroxy-tryptophanME237235144-6.81219.0769
6-Hydroxycaproic acid_R16-Hydroxycaproic acidME23723614490-7.65131.0712
6-Hydroxycaproic acid_R26-Hydroxycaproic acidME23723714490-7.76131.0712
6-Hydroxycaproic acid_R36-Hydroxycaproic acidME23723814490-7.91131.0712
ADPADPME2372396022-1.07426.0214
N-BOC-L-AlanineAlanineME23730085082-9.12188.0926
ALDOPENTOSEAldopentoseME237240--0.75149.0452
a-LINOLENIC ACIDalpha-Linolenic acidME2372415280934-15.42277.2167
Arachidonic Acid (20:4)Arachidonic acidME237243444899-15.91303.2324
ASPARTATEAspartic acidME23724783887-0.64132.0301
N-BOC-L-Aspartic Acid_R1Aspartic acidME237301---232.0821
N-BOC-L-Aspartic Acid_R2Aspartic acidME237302---158.0093
CITRATECitric acidME237250311-1.85191.0194
CMPCMPME2372516131-1.02322.0440
Creatine-D3CreatineME237252--0.89133.0810
Cyclic ADP-riboseCyclic ADP-riboseME237253123847-3.19540.0526
CYTIDINECytidineME2372546175-1.58242.0771
Docosahexaenoic Acid (22:6)DHAME237258445580-15.68327.2324
Ferulic acid sulfateFerulic acid 4-sulfateME2372606305574-8.20273.0071
Fumaric AcidFumaric acidME237261444972C001221.94115.0035
D-SACCHARIC ACIDGlucaric acidME23725933037-0.72209.0298
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME237262--0.71195.0511
L-GLUTAMIC ACIDGlutamic acidME23727833032-0.76146.0456
L-GLUTAMINEGlutamineME2372795961-0.71145.0617
GLUTATHIONEGlutathioneME237263124886-1.52306.0760
GLYCERIC ACIDGlyceric acidME237264439194-0.80105.0185
Glycocholic Acid (GCA)Glycocholic acidME237265--10.44464.3005
GUANIDINOACETATEGuanidoacetic acidME237266763-0.75116.0433
GUANINEGuanineME237267764-1.44150.0414
GuanosineGuanosineME2372686802-6.22282.0837
HOMOCYSTEINEHomocysteineME237270778-1.05134.0267
3-HYDROXYKYNURENINEHydroxykynurenineME23723089-3.12223.0719
INDOXYL SULFATEIndoxyl sulfateME23727192769-7.74212.0020
ISOCITRIC ACIDIsocitric acidME2372721198-1.14191.0194
L-ISOLEUCINEIsoleucineME2372816306-2.29130.0871
Kynurenic AcidKynurenic acidME2372733845-7.70188.0350
L-KYNURENINEKynurenineME237282161166-6.51207.0767
LACTATELactic acidME237275612-1.3289.0238
LEUCINELeucineME237276857-2.51130.0871
Leucine-D10LeucineME237277--2.50140.1498
L-Leucine-13C6LeucineME23728371309640-2.54136.1071
Linoleic Acid (18:2)Linoleic acidME2372805280450-16.16279.2324
LysoPE (16:0)LPE 16:0ME237289--13.28452.2775
LysoPE (18:0)LPE 18:0ME237290--14.48480.3081
LysoPE (18:1)LPE 18:1ME237291--13.48478.2930
Plasmenyl-LysoPE (P-18:1)LPE P-18:1ME237313--13.87462.2981
MALATEMalic acidME23729292824-1.00133.0141
MannitolMannitolME2372936251-0.75181.0715
L-METHIONINEMethionineME2372846137-1.35148.0429
Monobutyl phthalateMonobutylphthalateME2372948575-11.40221.0816
NALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME23729992907-1.27187.1085
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME23729865065-1.43174.0408
N-Acetylaspartylglutamic acidN-Acetyl-Asp-GluME2372955255-2.99303.0832
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME237296185-2.14188.0562
N-ACETYL-D-MANNOSAMINEN-Acetyl-mannosamineME237297439281-0.76256.0588
NICOTINAMIDENiacinamideME237307936-1.48121.0394
Nicotinamide ribotideNicotinamide ribotideME23730814180-1.07379.0539
N-METHYL-L-GLUTAMATEN-Methyl-glutamic acidME237309439377-0.89160.0612
Pantothenic AcidPantothenic acidME2373106613-6.61218.1030
P-Cresol Sulfatep-Cresol sulfateME2373114615423-8.52187.0067
L-Phenylalanine-13C6PhenylalanineME23728571309396-6.26170.0915
PHOSPHONOACETATEPhosphonoacetateME237312546-0.88138.9799
PyruvatePyruvic acidME237314107735-1.1287.0082
Salicylic Acid-D4Salicylic acidME23731546782907-9.94141.0494
2-Hydroxyhippuric acidSalicyluric acidME23722610253-7.40194.0455
SUCCINATESuccinic acidME2373171110-2.39117.0191
TARTARIC ACIDTartaric acidME237319444305-0.84149.0089
TAURINETaurineME2373201123-0.64124.0062
Taurochenodesoxycholic acid (T-CDCA)Taurochenodeoxycholic acidME237321--10.54498.2883
Taurocholic acid (TCA)Taurocholic acidME237322--9.88514.2827
Testosterone sulfateTestosterone sulfateME237323119207-10.61367.1576
THREONINE/HOMOSERINEThreonine/HomoserineME237324--0.69118.0508
N-BOC-L-Tryptophan_R1TryptophanME237305---229.0614
N-BOC-L-Tryptophan_R2TryptophanME237306---303.1345
TryptophanTryptophanME2373256305-7.66203.0825
Tryptophan-2,3,3-D3TryptophanME237326--7.66206.1011
BOC-L-Tyrosine_R1TyrosineME237248---206.0455
BOC-L-Tyrosine_R2TyrosineME237249---280.1185
L-TYROSINETyrosineME2372866057-3.34180.0663
L-Tyrosine-13C6TyrosineME23728712144755-3.35186.0862
URATE_R1Uric acidME2373271175-1.77167.0210
URATE_R2Uric acidME2373281175-2.00167.0206
URIDINEUridineME2373296029-2.73243.0618
UROCANATEUrocanic acidME237330736715-1.97137.0355
ASCORBIC ACID-2H_R1Ursodeoxycholic acidME23724554670067-1.03173.0088
L-VALINEValineME2372886287-1.12116.0714
VanilloylglycineVanilloylglycineME2373313083688-7.63224.0562
ASCORBIC ACIDVitamin CME23724454670067-1.11175.0245
ASCORBIC ACID-2H_R2Vitamin CME23724654670067-0.89173.0088
XANTHINEXanthineME2373321188-2.41151.0260
Xanthurenic AcidXanthurenic acidME2373335699-7.48204.0298
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME237255--0.68193.0350
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME237256--0.78193.0350
DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose-ME237257--0.73377.0850
HEXANESULFONIC ACID-Sulfate-ME237269--8.1079.9563
N-BOC-L-tert-Leucine_R1-ME237303--10.86156.0664
N-BOC-L-tert-Leucine_R2-ME237304--10.86230.1392
SARCOSINE/BETA-ALANINE-ME237316--0.8688.0397
Succinic-2,2,3,3-D4 Acid-ME237318--2.21121.0436


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