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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
2',4'-DIHYDROXYACETOPHENONE2',4'-DihydroxyacetophenoneME1662696990-8.97153.0544
2-Hydroxyphenylalanine2-Hydroxy-L-PhenylalanineME1662706950574-3.26182.0813
3,4-Dimethylbenzoic acid3,4-Dimethylbenzoic acidME16627111897-8.54151.0753
3,5-Di-tert-butylbenzaldehyde-ME1662726440942-14.28219.1742
3-UREIDOPROPIONATEUreidopropionic acidME166273111-1.20133.0599
4-AMINOBUTANOATE (GABA)_R1gamma-Aminobutyric acidME166274119-0.79104.0707
4-AMINOBUTANOATE (GABA)_R2gamma-Aminobutyric acidME166275119-1.02104.0707
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME166276137-0.78132.0652
5-OXO-L-PROLINEPyroglutamic acidME1662777405-1.71130.0502
Acyl-Carnitine(5-OH)CAR 5:0;OHME166278--6.82262.1660
ADENINEAdenineME166279190-1.43136.0616
ADENOSINEAdenosineME16628060961-5.54268.1041
ALANINE/SARCOSINEAlanine/SarcosineME166281--0.7190.0551
AllopurinolAllopurinolME1662822094-6.06137.0458
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE-ME166283--1.17162.0757
Anthranilate2-Aminobenzoic acidME166284227-8.68120.0443
ANTHRANILATE-Water-ME166285--8.01120.0443
ASPARTATEAspartic acidME1662865960-0.71134.0449
Bis(2-ethylhexyl) phthalateBis(2-ethylhexyl)phthalateME1662878343-16.56391.2848
BOC-D-Phenylalanine-ME166288637610-11.41166.0863
BOC-L-TyrosineTyrosineME166289117439--182.0812
Caffeine-D3CaffeineME16629013001298-7.89198.1064
CamphorCamphorME1662912537-10.15153.1268
CARNOSINECarnosineME166292439224-0.71227.1132
CholineCholineME166293305-0.82104.1068
CITRATECitric acidME166294311-1.79215.0163
CMPCMPME1662956131-0.99324.0594
CREATINECreatineME166296586-0.88132.0767
Creatine-D3CreatineME166297--0.88135.0955
CYS-GLYCys-GlyME166298439498-0.91179.0482
CYTIDINECytidineME1662996175-1.50244.0922
DEOXYCARNITINE3-DehydroxycarnitineME166300725-1.21146.1177
DEOXYCYTIDINEDeoxycytidineME16630113711-2.09228.0968
DEOXYURIDINEDeoxyuridineME16630213712-4.26251.0635
Dibutyl phthalateDibutyl phthalateME1663033026-14.66279.1583
DiphenylamineDiphenylamineME16630411487-13.67170.0962
Dipropylene glycol-ME1663056510-6.47157.0840
Dipropyleneglycol dibenzoate-ME16630689272-14.58343.1537
D-RiboseRiboseME16630710975657-0.77173.0420
ErgothioneineErgothioneineME1663085351619-1.01231.0977
Erucamide13Z-DocosenamideME1663095365371-16.89338.3420
GLUCOSAMINE/MANNOSAMINE-ME166310--0.77180.0866
Glutathione DisulfideOxidized glutathioneME16631165359-3.77307.0833
Glycerophosphocholinesn-Glycero-3-phosphocholineME16631271920-0.75258.1096
GLYCINEGlycineME166313750-0.7176.0394
Glycyl-L-leucineGly-LeuME16631492843-6.83189.1236
GUANINEGuanineME166315764-1.36152.0549
GUANOSINEGuanosineME1663166802-6.21284.0983
HOMOCYSTEINEHomocysteineME166317778-0.92136.0427
HYPOTAURINEHypotaurineME166318107812-0.71110.0269
HYPOXANTHINEHypoxanthineME166319790-1.92137.0459
INOSINEInosineME1663206021-6.06269.0873
IsobutyrylcarnitineCAR 3:0;2MeME16632110177002-7.47232.1543
Isocytosine2-Amino-4-hydroxypyrimidineME16632266950-1.50112.0506
IsovalerylcarnitineCAR 4:0;3MeME166323169235-8.05246.1700
L-2-PHOSPHOGLYCERIC ACID_R12-Phosphoglyceric acidME166324439278-1.03187.0012
L-2-PHOSPHOGLYCERIC ACID_R22-Phosphoglyceric acidME166325439278-0.72187.0005
L-ARGININEArginineME1663266322-0.71175.1191
L-ASPARAGINEAsparagineME1663276267-0.71133.0605
L-CARNITINECarnitineME16632810917-0.94162.1121
L-CYSTEINECysteineME1663295862-0.76122.0270
LEUCINELeucineME166331857-2.36132.1019
Leu ProLeu-ProME166330--7.32229.1541
L-GLUTAMINEGlutamineME1663325961-0.72147.0765
L-HISTIDINEHistidineME1663336274-0.71156.0768
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME166334439283-0.89191.1027
L-Leucine 13C6LeucineME166335--2.40138.1219
L-Leucine-D10LeucineME16633616213587-2.37142.1651
L-LYSINELysineME1663375962-0.76147.1128
L-METHIONINEMethionineME1663386137-1.34150.0582
L-Phenylalanine 13C6PhenylalanineME166339--6.21172.1064
L-PROLINEProlineME166340145742-0.83116.0707
L-SERINESerineME1663415951-0.71106.0500
L-Tryptophan 13C11TryptophanME166342--7.65216.1345
L-Tyrosine 13C6TyrosineME166343--3.26188.1006
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE-ME166344--1.09118.0863
LysoPC (16:0)LPC 16:0ME166345460602-13.56496.3386
LysoPC (16:1)LPC 16:1ME16634624779461-12.68494.3237
LysoPC (18:0)LPC 18:0ME166347--14.66524.3703
LysoPE (18:1)_R1LPE 18:1ME1663489547071-13.63480.3078
LysoPE (18:1)_R2LPE 18:1ME1663499547071-13.48480.3079
LysoPE (20:4)LPE 20:4ME166350--12.90502.2914
LysoPE (22:4)LPE 22:4ME166351--13.53530.3254
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME16635294214-1.01217.0676
METHYL JASMONATEMethyl jasmonateME1663535281929-11.67225.1477
Monobutyl phthalateMonobutylphthalateME1663548575-12.40223.0961
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME166356185-2.08190.0708
N-ACETYL-L-ALANINEN-AcetylalanineME16635788064-2.10154.0475
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME16635865065-1.37176.0549
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME166359439197-0.78310.1125
N-BOC-L-Aspartic AcidAspartic acidME16636099718--134.0448
N-BOC-L-TryptophanTryptophanME16636183169--205.0964
NICOTINAMIDENiacinamideME166362936-1.54123.0553
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME16636322880-0.75148.0601
N-MethylnicotinamideN-MethylnicotinamideME16636464950-0.89137.0710
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME16635564969-0.72170.0920
OrthophosphatePhosphoric acidME1663651061-0.7298.9841
Palmitoleic acidPalmitoleic acidME166366445638-13.99255.2313
Pantothenic AcidPantothenic acidME1663676613-6.62220.1177
PEG n5Pentaethylene glycolME16636862551-7.13261.1302
PHENETHYLAMINEPhenylethylamineME1663691001-6.91122.0965
PhenylalaninePhenylalanineME1663706140-6.21166.0864
Phe-PhePhe-PheME16637165104-8.93313.1541
PHOSPHOCHOLINECholine phosphateME1663731014-0.71184.0731
PHOSPHO(ENOL)PYRUVIC ACIDPhosphoenolpyruvic acidME1663721005-0.86168.9899
PIPECOLATE/L-PIPECOLIC ACIDPipecolic acidME166374439227-1.47130.0861
ProprionylcarnitineCAR DC3:0ME166375107738-6.77218.1390
PYRIDOXALPyridoxalME1663761050-1.83168.0651
PYRIDOXAL 5'-PHOSPHATEPyridoxal 5'-phosphateME1663771051-1.66248.0313
PYRIDOXINEPyridoxineME1663781054-2.84170.0812
SUCCINATESuccinic acidME1663791110-2.20141.0154
Sulcatol(R)-SulcatolME16638020745-8.97129.1273
TAURINETaurineME1663811123-0.71126.0217
Taurocholic acid (TCA)Taurocholic acidME166382--9.98498.2846
Tetrahydrothiophene-1-oxideTetrahydrothiophene-1-oxideME1663831128-2.19105.0369
THREONINE/HOMOSERINEThreonine/HomoserineME166384--0.72120.0656
THYMINEThymineME1663851135-3.17127.0503
TRANS-CINNAMATEtrans-Cinnamic acidME166386444539-9.77149.0597
Triethyl phosphateTriethyl phosphateME1663876535-9.34183.0780
TryptophanTryptophanME1663886305-7.65205.0977
Tryptophan-2,3,3-D3TryptophanME166389--7.65208.1158
Tryptophan-2,3,3-D3-NH3TryptophanME166390--7.65191.0889
Tryptophan-NH3TryptophanME166391--7.65188.0708
URACILUracilME1663921174-1.31113.0346
URATEUric acidME1663931175-1.73169.0355
URIDINEUridineME1663946029-2.67267.0578
URIDINE-5-MONOPHOSPHATEUMPME1663956030-1.13325.0424


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'-DIHYDROXYACETOPHENONE2',4'-DihydroxyacetophenoneME1663976990-8.98151.0398
2'-DEOXYCYTIDINE 5'-MONOPHOSPHATEdCMPME16639813945-1.30306.0486
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME1663991662-2.88161.0455
3-Hydroxydecanoic acid3-Hydroxydecanoic acidME16640026612-11.31187.1338
3-METHYL-2-OXOVALERIC ACID3-Methyl-2-oxovaleric acidME16640147-6.70129.0558
3-methyladipic acid3-Methyladipic acidME16640212292-7.86159.0663
3-SULFINO-L-ALANINE3-Sulfino-alanineME1664031549098-0.75152.0021
3-tert-Butyladipic acidSebacic acidME1664045192-9.86201.1129
4-HYDROXYBENZALDEHYDE4-HydroxybenzaldehydeME166405126-8.03121.0295
4-METHYL-2-OXO-PENTANOIC ACID_R1KetoleucineME16640670-7.30129.0558
4-METHYL-2-OXO-PENTANOIC ACID_R2KetoleucineME16640770-7.17129.0558
4-oxoproline4-Oxo-prolineME166408107541-1.72128.0351
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME166409137-0.81130.0509
ADENINEAdenineME166410190-1.47134.0469
ADENOSINE 5'-MONOPHOSPHATEAMPME1664116083-1.49346.0551
ADPADPME1664126022-1.05426.0208
Arachidonic Acid (20:4)Arachidonic acidME166413444899-15.95303.2323
ASPARAGINEAsparagineME1664146267-0.72131.0461
ASPARTATEAspartic acidME16641583887-0.72132.0300
BOC-L-Tyrosine_R1TyrosineME166416---206.0460
BOC-L-Tyrosine_R2TyrosineME166417---280.1181
C6H12O6-HEXOSE/KETOSE/INOSITOLHexoseME166418--0.71179.0558
Caffeic AcidCaffeic acidME166419689043-9.30179.0348
CITRATECitric acidME166420311-1.82191.0199
CITRIC ACID-13C6Citric acidME16642116217547-1.82197.0392
CMP_R1CMPME1664226131-1.01322.0441
CMP_R2CMPME1664236131-1.30322.0441
CREATINECreatineME166424586-0.89130.0621
CYS-GLYCys-GlyME166425439498-0.91177.0337
CYTIDINECytidineME1664266175-1.50242.0782
DEOXYCYTIDINEDeoxycytidineME16642713711-2.09226.0830
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME166428--0.75193.0352
DIHYDROXYACETONE PHOSPHATEDihydroxyacetone phosphateME166429668-0.75168.9903
Dinoterb (herbicide)-ME16643014994-14.30239.0673
Docosahexaenoic Acid (22:6)DHAME166431445580-15.72327.2323
D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATERiboseME166432--0.74229.0120
Fumaric AcidFumaric acidME166433444972C001221.98115.0036
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME166434--0.73195.0506
GLUCOSE/FRUCTOSE_R1HexoseME166435-C00293/C014960.72215.0330
GLUCOSE/FRUCTOSE_R2HexoseME1664365793-0.72217.0295
GLUTATHIONEGlutathioneME166437124886-1.50306.0767
GlyceraldehydeGlyceraldehydeME166438751C021540.7589.0238
GLYCERALDEHYDE/LACTATE-ME166439--1.1989.0238
GLYCERIC ACIDGlyceric acidME166440439194-0.83105.0190
GUANINEGuanineME166441764-1.37150.0406
GuanosineGuanosineME1664426802-6.22282.0849
HYPOXANTHINEHypoxanthineME166443790-1.95135.0313
INOSINEInosineME1664446021-6.08267.0730
ISOCITRIC ACIDIsocitric acidME1664451198-1.10191.0199
L-2-PHOSPHOGLYCERIC ACID2-Phosphoglyceric acidME166446439278-0.76184.9854
L-ARGININEArginineME1664476322-0.72173.1039
L-CYSTATHIONINECystathionineME166448439258-0.89221.0597
L-CYSTEINECysteineME1664495862-0.77120.0124
L-GLUTAMIC ACIDGlutamic acidME16645033032-0.75146.0457
L-GLUTAMINEGlutamineME1664515961-0.72145.0616
L-HISTIDINEHistidineME1664526274-0.71154.0620
Linoleic Acid (18:2)Linoleic acidME1664535280450-16.20279.2331
L-ISOLEUCINE_R1IsoleucineME1664546306-2.38130.0873
L-ISOLEUCINE_R2IsoleucineME1664556306-2.13130.0871
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME166456439283-0.82189.0878
L-METHIONINEMethionineME1664576137-1.34148.0438
L-Tryptophan-13C11TryptophanME166458--7.65214.1192
L-TYROSINETyrosineME1664596057-3.26180.0663
L-VALINEValineME1664606287-1.10116.0714
LysoPC (18:1)LPC 18:1ME166461--13.60566.3476
LysoPE (16:0)LPE 16:0ME166462--13.44452.2789
LysoPE (18:0)LPE 18:0ME166463--14.47480.3075
LysoPE (18:1)_R1LPE 18:1ME166464--13.63478.2919
LysoPE (18:1)_R2LPE 18:1ME166465--13.52478.2921
LysoPE (20:4)_R1LPE 20:4ME166466--12.89500.2783
LysoPE (20:4)_R2LPE 20:4ME166467--12.70500.2782
LysoPE (22:6)LPE 22:6ME166468--12.97524.2772
MALATEMalic acidME16646992824-1.03133.0140
MannitolMannitolME1664706251-0.71181.0717
Mono-(2-Ethylhexyl) Phthalate DimerMonoethylhexyl phthalic acidME16647120393-13.55540.3318
Monobutyl phthalateMonobutylphthalateME1664728575-11.40221.0818
N-Acetylaspartylglutamic acidN-Acetyl-Asp-GluME1664735255-2.92303.0830
N-ACETYL-DL-GLUTAMIC ACID_R1N-Acetylglutamic acidME166474185-2.11188.0562
N-ACETYL-DL-GLUTAMIC ACID_R2N-Acetylglutamic acidME166475185-2.25188.0562
N-ACETYL-D-MANNOSAMINEN-Acetyl-mannosamineME166476439281-0.77256.0595
N-ACETYL-HEXOSAMINEN-AcetylhexosamineME166477--0.81220.0820
N-ACETYL-L-ALANINEN-AcetylalanineME16647888064-2.15130.0509
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME16647965065-1.35174.0407
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME166480439197-0.78308.0980
N-BOC-L-Aspartic Acid_R1Aspartic acidME166481---232.0820
N-BOC-L-Aspartic Acid_R2Aspartic acidME166482---158.0091
N-BOC-L-tert-Leucine_R1-ME166483--10.87156.0663
N-BOC-L-tert-Leucine_R2-ME166484--10.87230.1389
N-BOC-L-Tryptophan_R1TryptophanME166485---229.0616
N-BOC-L-Tryptophan_R2TryptophanME166486---303.1346
NICOTINAMIDENiacinamideME166487936-1.56121.0405
N-METHYL-L-GLUTAMATE_R1N-Methyl-glutamic acidME166488439377-0.90160.0614
N-METHYL-L-GLUTAMATE_R2N-Methyl-glutamic acidME166489439377-1.00160.0614
OROTIC ACIDOrotic acidME166490967-1.13155.0099
PantetheinePantetheineME166491479-7.93277.1229
Plasmenyl-LysoPE (P-18:1)LPE P-18:1ME166492--13.85462.2999
ProlineProlineME166493614C164350.80114.0558
PYRIDOXALPyridoxalME1664941050-1.84166.0507
PYRIDOXINEPyridoxineME1664951054-2.86168.0662
S-(5'-ADENOSYL)-L-HOMOCYSTEINES-AdenosylhomocysteineME166496439155-4.69383.1141
Salicylic Acid-D4Salicylic acidME16649746782907-9.95141.0495
SARCOSINE/BETA-ALANINE-ME166498--0.8988.0397
(S)-DIHYDROOROTATE4,5-Dihydroorotic acidME166396439216-1.32157.0255
S-HEXYL-GLUTATHIONES-Hexyl-glutathioneME16649997536-8.65390.1684
SUCCINATESuccinic acidME1665001110-2.20117.0191
SUCCINIC ACID-13C4Succinic acidME16650116213533-2.21121.0307
TAURINETaurineME1665021123-0.72124.0072
THREONINE/HOMOSERINEThreonine/HomoserineME166503--0.71118.0509
THYMIDINE 5'-MONOPHOSPHATETMPME1665049700-3.59321.0489
TryptophanTryptophanME1665056305-7.65203.0825
UDPUDPME1665066031C000150.92402.9951
URACILUracilME1665071174-1.32111.0196
URATEUric acidME1665081175-1.75167.0209
URIDINEUridineME1665096029-2.72243.0616
URIDINE-5-MONOPHOSPHATEUMPME1665106030-1.15323.0276
XANTHINEXanthineME1665111188-2.39151.0257


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