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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 acidME120496535C012340.75102.0551
4-AMINOBUTANOATEgamma-Aminobutyric acidME120772119C003340.78104.0707
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME120773500-1.51146.0926
4-HYDROXY-L-PHENYLGLYCINE4-HydroxyphenylglycineME12077436143C123230.80168.0655
5'-DEOXYADENOSINE5'-DeoxyadenosineME120781439182C051985.99252.1096
6C-SUGAR ALCOHOL-ME120782--0.73205.0688
a-Ketoglutaric Acid2-Oxoglutaric acidME12079151-1.08147.0290
ALANINE/SARCOSINEAlanine/SarcosineME120792--0.7290.0551
ALDO/KETO-HEXOSEHexoseME120793--0.74203.0523
AllopurinolAllopurinolME1207942094-6.07137.0461
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE-ME120795--0.81162.0761
Anthranilate2-Aminobenzoic acidME120796227C001088.64120.0445
Arachadonic acid-ME120797--14.97305.2467
ASPARTATEAspartic acidME1207985960-0.71134.0451
BETAINEBetaineME120799247-0.79118.0863
Bis(2-ethylhexyl) phthalateBis(2-ethylhexyl)phthalateME1208008343-16.77391.2846
C5-SUGAR ALCOHOLDihydroxyquinolineME120801--0.70175.0584
CAFFEATECaffeic acidME1208021549111C014817.58181.0493
Caffeine 13C3CaffeineME120803--7.91198.0980
Caffeine-D3CaffeineME12080413001298-7.90198.1062
CamphorCamphorME1208052537-9.90153.1273
CITRATE_R1Citric acidME120806311-1.86215.0157
CITRATE_R2Citric acidME120807311-1.86193.0347
CITRULLINECitrullineME1208089750-0.78176.1029
CREATINECreatineME120809586-0.81132.0769
Creatine-D3CreatineME120810--0.81135.0957
CYTOSINECytosineME120811597-0.81112.0506
Dibutyl phthalateDibutyl phthalateME1208123026-14.75279.1586
DIETHANOLAMINEDiethanolamineME1208138113-0.74106.0863
Dipropylene glycol-ME120814--6.45157.0834
Erucamide13Z-DocosenamideME1208155365371-16.94338.3419
ERYTHRITOLErythritolME120816222285-0.81145.0498
Eugenol/Isoeugenol-ME120817--13.94165.0914
GLUCOSAMINE/MANNOSAMINE-ME120818--0.78180.0870
Glutathione DisulfideOxidized glutathioneME12081965359-3.83307.0835
GLYCEROLGlycerolME120820753-0.81115.0393
GUANINEGuanineME120821764-1.42152.0570
HEXOSE-6-PHOSPHATEHexose 6-phosphateME120822-C029650.72261.0367
HEXOSE-DISACCHARIDEHexose disaccharideME120823--0.82365.1057
IbuprofenIbuprofenME1208243672C015888.09207.1377
ISOCITRIC ACID_R1Isocitric acidME1208251198-1.03215.0157
ISOCITRIC ACID_R2Isocitric acidME1208261198-1.03193.0348
Isocytosine2-Amino-4-hydroxypyrimidineME12082766950-1.65112.0506
L-CARNITINECarnitineME12082910917-0.81162.1123
LeucineLeucineME120830857C001232.38132.1021
L-GLUTAMIC ACIDGlutamic acidME12083133032-0.75148.0604
L-GLUTAMINEGlutamineME1208325961C000640.72147.0767
L-IsoleucineIsoleucineME1208336306C004072.08132.1021
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME120834439283-0.80191.1026
L-(+)-Lactic AcidLactic acidME120828107689C001860.8191.0390
L-Leucine-D10LeucineME12083516213587-2.35142.1650
L-METHIONINEMethionineME1208366137-1.34150.0584
L-PROLINEProlineME120837145742C001480.78116.0707
L-TYROSINETyrosineME1208386057-3.27182.0812
LysoPC (16:0)LPC 16:0ME120839460602C0423013.67496.3393
LysoPE (18:1)LPE 18:1ME1208409547071-13.59480.3084
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME12084194214C036191.03217.0683
Monobutyl phthalateMonobutylphthalateME1208428575-12.44223.0964
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME120843439197-0.80310.1123
N-ALPHA-ACETYL-L-LYSINE_R1N(2)-AcetyllysineME12084492907-0.93189.1231
N-ALPHA-ACETYL-L-LYSINE_R2N(2)-AcetyllysineME12084592907-1.12189.1231
N-Butylbenzenesulfonamide-ME12084619241-11.92214.0899
NONANOATEPelargonic acidME1208478158-11.60181.1222
OrthophosphatePhosphoric acidME120848--0.7198.9842
Palmitoleic acidPalmitoleic acidME120849445638C0836214.24255.2318
Pantothenic AcidPantothenic acidME1208506613-6.61220.1183
PEG n5Pentaethylene glycolME120851--7.07261.1308
PHENETHYLAMINEPhenylethylamineME1208521001C053326.77122.0964
PhenylalaninePhenylalanineME1208536140C000796.14166.0863
Phenylalanine-HCOOH-ME120854--6.14120.0808
PHOSPHOCHOLINECholine phosphateME1208551014-0.72184.0731
PICOLINIC ACIDPicolinic acidME1208561018-1.30124.0398
PIPECOLATE/L-PIPECOLIC ACIDPipecolic acidME120857439227-1.21130.0863
PYRIDOXALPyridoxalME1208581050-1.78168.0656
Pyroglutamic AcidPyroglutamic acidME1208597405C018791.77130.0501
QUINATE_R1Quinic acidME1208606508-0.80193.0705
QUINATE_R2Quinic acidME1208616508-0.89215.0547
(R)-MALATED-Malic acidME12025592824C004971.06157.0111
SPERMIDINESpermidineME1208621102-0.74146.1648
STACHYOSEStachyoseME120863439531C016130.81689.2117
SUCCINATESuccinic acidME1208641110-2.24141.0158
Sulcatol(R)-SulcatolME12086520745-8.98129.1275
THREONINE/HOMOSERINEThreonine/HomoserineME120866--0.72120.0656
TRANS-CINNAMATEtrans-Cinnamic acidME120867444539C004239.73149.0600
Triethyl phosphateTriethyl phosphateME1208686535-9.33183.0784
Trigonelline_R1TrigonellineME1208695570-0.81138.0552
Trigonelline_R2TrigonellineME1208705570-0.96138.0552
TryptophanTryptophanME1208716305C000787.65205.0973
Tryptophan-2,3,3-D3TryptophanME120872--7.65208.1157
Tryptophan-NH3TryptophanME120873-C000787.65188.0704
URATEUric acidME1208741175-1.78169.0359
UROCANATEUrocanic acidME120875736715-1.87139.0506


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
2,3-DIHYDROXYBENZOATE2-Pyrocatechuic acidME12092419C001967.56153.0188
2',4'-DIHYDROXYACETOPHENONE2',4'-DihydroxyacetophenoneME1209256990C036638.99151.0397
2,5-DIHYDROXYBENZOATEGentisic acidME1209263469C006287.25153.0189
3,4-DIHYDROXYBENZOATEProtocatechuic acidME12099072C002306.90153.0189
3,4-DIHYDROXYPHENYLACETATE3,4-Dihydroxybenzeneacetic acidME120991547C011617.02167.0341
3-(4-HYDROXYPHENYL)LACTATEHydroxyphenyllactic acidME1209899378-6.89181.0502
3-HYDROXYPHENYLACETATE3-Hydroxyphenylacetic acidME12104712122C055937.47151.0397
3-methyladipic acid3-Methyladipic acidME12104812292-7.88159.0659
3-tert-Butyladipic acidSebacic acidME12104998967-9.89201.1126
5-OXO-L-PROLINE/4-Oxoproline-ME121090--1.79128.0349
6-Hydroxycaproic acid6-Hydroxycaproic acidME12109114490-7.78131.0710
6-PHOSPHOGLUCONIC ACID6-Phosphogluconic acidME12109291493-0.91275.0206
ADENINEAdenineME121096190-1.38134.0469
ADPADPME1210976022C000080.81426.0202
ALDOPENTOSEAldopentoseME121098--0.80149.0450
ALPHA-KETOGLUTARIC ACID2-Oxoglutaric acidME12109951C000261.25145.0139
Arachidonic Acid (20:4)Arachidonic acidME121100444899C0021916.04303.2320
ASPARAGINEAsparagineME1211016267-0.70131.0459
ASPARTATEAspartic acidME12110283887-0.71132.0298
BENZOATEBenzoic acidME121103243C001808.57121.0292
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL...-ME121104--0.80341.1086
C6H12O6-HEXOSE/KETOSE/INOSITOLHexoseME121105--0.80179.0554
CITRATECitric acidME121106311-1.90191.0189
CITRIC ACID-13C6Citric acidME12110716217547-1.90197.0392
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME121109--0.76193.0346
Dinoterb (herbicide)-ME121110--14.36239.0678
DISACCHARIDE (6C/6C)-ME121111--0.79377.0844
D-(+)-RAFFINOSERaffinoseME121108439242C004920.80503.1595
D-SACCHARIC ACIDGlucaric acidME12111233037C008180.75209.0296
FERULATEtrans-Ferulic acidME121113445858C014948.41193.0498
Fumaric AcidFumaric acidME121114444972-1.96115.0033
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME121115--0.74195.0504
GLUCOSE/FRUCTOSE [M+Cl]-HexoseME121116--0.74215.0320
GLUCOSE/FRUCTOSE [M+Cl]- isotopeHexoseME121117--0.74217.0292
GlyceraldehydeGlyceraldehydeME121118751C021540.7789.0236
GLYCERALDEHYDE/LACTATE-ME121119--1.2589.0237
GLYCERIC ACIDGlyceric acidME121120439194-0.81105.0187
GLYCOLATEGlycolic acidME121121757C001600.9475.0079
GuanosineGuanosineME1211226802C003876.22282.0839
HEXOSE ALCOHOL-ME121123--0.74181.0711
HOMOVANILLATEHomovanillic acidME1211241738C055827.91181.0499
InosineInosineME1211256021C002940.80267.0710
L-2-PHOSPHOGLYCERIC ACID2-Phosphoglyceric acidME121126439278-0.73184.9850
L-CYSTEIC ACIDCysteic acidME12112772886C005060.72167.9967
Linoleic Acid (18:2)Linoleic acidME1211285280450C0159516.30279.2320
MALATEMalic acidME12112992824-0.91133.0139
MALONATEMalonic acidME121130867C003831.19103.0031
Mono-(2-Ethylhexyl) PhthalateMonoethylhexyl phthalic acidME12113120393C0334313.58277.1440
Mono-(2-Ethylhexyl) Phthalate DimerMonoethylhexyl phthalic acidME12113220393C0334313.68540.3305
Monobutyl phthalateMonobutylphthalateME1211338575-11.45221.0812
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME12113422880C122690.75146.0455
QUINATEQuinic acidME1211356508C002960.79191.0555
Salicylic Acid-D4Salicylic acidME12113646782907-9.98141.0493
STACHYOSEStachyoseME121137439531C016131.14665.2120
SUCCINATESuccinic acidME1211381110-2.26117.0190
Succinic-2,2,3,3-D4 Acid-ME121139--2.22121.0441
TARTARIC ACIDTartaric acidME121140444305C008980.81149.0085
THEOPHYLLINETheophyllineME1211412153C071306.97179.0557
URIDINEUridineME1211426029-2.79243.0614


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