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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
1-AMINOCYCLOPROPANE-1-CARBOXYLATE1-Aminocyclopropanecarboxylic acidME236670535-0.74102.0553
2-Hydroxyphenylalanine2-Hydroxy-L-PhenylalanineME2366716950574-3.30182.0808
3-SULFINO-L-ALANINE3-Sulfino-alanineME2366721549098-0.71154.0171
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME236673137-0.72132.0655
5-Hydroxy-N-formylkynurenine5-Hydroxy-N-formylkynurenineME236674440744-11.11253.0813
6C-SUGAR ALCOHOL-ME236675--0.71205.0682
ALANINE/SARCOSINEAlanine/SarcosineME236676--0.7290.0555
ALDO/KETO-HEXOSEHexoseME236677--0.72203.0523
AllopurinolAllopurinolME2366782094-6.06137.0457
ASPARTATEAspartic acidME2366795960-0.70134.0448
BOC-D-Phenylalanine_R1-ME236680--11.40166.0861
BOC-D-Phenylalanine_R2-ME236681--11.40288.1199
BOC-L-Tyrosine_R1-ME236682--9.98182.0810
BOC-L-Tyrosine_R2-ME236683--9.98304.1148
C5-SUGAR ALCOHOL-ME236684--0.69175.0575
Caffeine-D3-ME23668513001298-7.87198.1062
CARNOSINECarnosineME236686439224-0.69227.1134
CholineCholineME236687305-0.84104.1073
CITRULLINECitrullineME2366889750-0.76176.1028
CMPCMPME2366896131-1.00324.0584
Creatine-D3_R1-ME236690--0.88135.0955
Creatine-D3_R2-ME236691--0.88157.0774
CYTIDINE 2',3'-CYCLIC MONO-PHOS-PHATE-ME23669253481030-1.04306.0480
D-GLUCOSAMINE 6-PHOSPHATEGlucosamine 6-phosphateME236693440997-0.74260.0541
Dimethyl pthalate (DMP)-ME236694--11.02195.0650
D-RiboseRiboseME23669510975657-0.77173.0418
Formyl-5-hydroxykynurenamineFormyl-5-hydroxykynurenamineME236696440743-11.11209.0914
FormylkynurenineN-Formyl-L-kynurenineME236697910-10.65237.0865
GLUCOSAMINE/MANNOSAMINE-ME236698--0.73180.0865
GLUCOSE/FRUCTOSE-PHOSPHATE-ME236699--0.68283.0185
Glycerophosphocholinesn-Glycero-3-phosphocholineME23670071920-0.74258.1096
GLYCINEGlycineME236701750-0.6976.0399
GUANIDINOACETATE_R1Guanidoacetic acidME236702763-0.76118.0615
GUANIDINOACETATE_R2Guanidoacetic acidME236703763-0.69118.0615
HEXOSE-6-PHOSPHATEHexose 6-phosphateME236704--0.70261.0367
HEXOSE-DISACCHARIDE_R1-ME236705--0.85365.1047
HEXOSE-DISACCHARIDE_R2-ME236706--0.77365.1047
Isocytosine2-Amino-4-hydroxypyrimidineME23670766950-1.52112.0508
LactoseLactoseME23670884571-0.74343.1230
L-ALLOTHREONINEAllothreonineME23670999289-0.72142.0475
L-ARGININEArginineME2367106322-0.68175.1188
L-ASPARAGINEAsparagineME2367116267-0.69133.0608
L-CYSTEIC ACIDCysteic acidME23671272886-0.70170.0113
L-CYSTEINECysteineME2367135862-0.74122.0269
L-CystineCystineME23671467678-0.68241.0308
Leu Pro_R1Leu-ProME236715--7.30229.1542
Leu Pro_R2Leu-ProME236716--7.13229.1542
L-GLUTAMINEGlutamineME2367175961-0.71147.0762
L-HISTIDINEHistidineME2367186274-0.68156.0767
L-IsoleucineIsoleucineME2367196306-2.18132.1019
L-KYNURENINEKynurenineME236720161166-6.47209.0914
L-LEUCINELeucineME236721857-2.50132.1019
L-Leucine 13C6LeucineME236722--2.50138.1219
L-Leucine-D10-ME23672316213587-2.46142.1645
L-LYSINELysineME2367245962-0.62147.1126
L-METHIONINEMethionineME2367256137-1.36150.0582
L-Phenylalanine 13C6PhenylalanineME236726--6.24172.1062
L-PROLINEProlineME236727145742-0.83116.0708
L-SERINESerineME2367285951-0.69106.0502
L-Tyrosine 13C6TyrosineME236729--3.30188.1010
Methionine SulfoxideMethionine sulfoxideME236730847-0.76166.0531
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME23673194214-1.01217.0680
N-ACETYL-HEXOSAMINE-ME236733--0.81244.0786
N-ACETYL-L-LEUCINEN-AcetylleucineME23673470912-7.54174.1123
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME236735439197-0.79310.1125
N-ACETYLPUTRESCINEN-AcetylputrescineME236736122356-1.09131.1179
N-ALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME23673792907-1.23189.1229
N-BOC-L-Aspartic Acid-ME23673899718-8.49134.0448
N-BOC-L-tert-Leucine-ME2367392734668-10.85132.1019
N-BOC-L-Tryptophan_R1-ME236740--11.43205.0969
N-BOC-L-Tryptophan_R2-ME236741--11.43327.1307
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINEN-6-TrimethyllysineME236742440120-0.69189.1596
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME23674322880-0.74148.0603
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME23673264969-0.69170.0919
ORNITHINEOrnithineME2367446262-0.62133.0971
OrthophosphatePhosphoric acidME2367451061-0.7298.9846
Pantothenic AcidPantothenic acidME2367466613-6.61220.1175
PEG n5Pentaethylene glycolME23674762551-7.05261.1303
PhenylalaninePhenylalanineME2367486140-6.24166.0858
Phenylalanine-HCOOH-ME236749--6.24120.0809
PHOSPHOCHOLINECholine phosphateME2367501014-0.71184.0731
PUTRESCINEPutrescineME2367511045-0.5989.1079
Pyroglutamic AcidPyroglutamic acidME2367527405-1.75130.0499
Ribulose 5-PhosphateRibulose 5-phosphateME236753439184C001990.71231.0275
S-(5'-ADENOSYL)-L-METHIONINES-AdenosylmethionineME23675434755-0.80399.1438
SPERMINESpermineME2367551103-0.62203.2227
TAURINETaurineME2367561123-0.70126.0220
THREONINE/HOMOSERINEThreonine/HomoserineME236757--0.72120.0657
TryptophanTryptophanME2367586305-7.63205.0969
Tryptophan-2,3,3-D3TryptophanME236759--7.63208.1158
Tryptophan-2,3,3-D3-NH3TryptophanME236760--7.63191.0893
Tryptophan-NH3TryptophanME236761--7.63188.0703


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-hydroxyglutarate2-Hydroxyglutaric acidME23676243-1.51147.0299
3-methyladipic acid3-Methyladipic acidME23676312292-7.83159.0665
3-SULFINO-L-ALANINE3-Sulfino-alanineME2367641549098-0.72152.0023
4-oxoproline4-Oxo-prolineME236765107541-1.76128.0353
6-Hydroxycaproic acid6-Hydroxy caproic acidME23676614490-7.78131.0714
ADENINEAdenineME236767190-1.46134.0472
ADPADPME2367686022-1.06426.0220
ANTHRANILATE2-Aminobenzoic acidME236769227-7.94136.0398
ASPARAGINEAsparagineME2367706267-0.68131.0462
ASPARTATEAspartic acidME23677183887-0.68132.0303
BOC-L-Tyrosine_R1-ME236772--9.99206.0458
BOC-L-Tyrosine_R2-ME236773--9.99280.1189
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL...-ME236774--0.86341.1086
C6H12O6-HEXOSE/KETOSE/INOSITOL-ME236775--0.74179.0561
CITRULLINECitrullineME2367769750-0.76174.0867
CMPCMPME2367776131-1.01322.0444
Creatine-D3-ME236778--0.88133.0810
CYTIDINE 2',3'-CYCLIC MONO-PHOS-PHATE-ME23677953481030-1.05304.0338
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME236780--0.74193.0328
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME236781--0.72193.0362
DIHYDROXYACETONE PHOSPHATEDihydroxyacetone phosphateME236782668-0.70168.9901
D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATERiboseME236783--0.72229.0118
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME236784--0.75195.0523
GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE-ME236785--0.70171.0062
GLYCOLATEGlycolic acidME236786757-0.8675.0082
LACTATE-dimer-ME236787--1.20201.0380
L-ARGININEArginineME2367886322-0.69173.1043
L-CYSTEIC ACIDCysteic acidME23678972886-0.70167.9972
L-GLUTAMIC ACIDGlutamic acidME23679033032-0.75146.0459
L-GLUTAMINEGlutamineME2367915961-0.72145.0619
L-HISTIDINEHistidineME2367926274-0.67154.0622
L-Phenylalanine-13C6PhenylalanineME23679371309396-6.25170.0918
L-SERINESerineME2367945951-0.67104.0351
L-TYROSINETyrosineME2367956057-3.32180.0665
MALATEMalic acidME23679692824-1.05133.0142
MannitolMannitolME2367976251-0.72181.0719
N-ACETYL-HEXOSAMINE-ME236798--0.81220.0826
N-ACETYL-L-LEUCINEN-AcetylleucineME23679970912-7.54172.0980
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME236800439197-0.79308.0987
N-BOC-L-Aspartic Acid_R1-ME236801--8.49232.0826
N-BOC-L-Aspartic Acid_R2-ME236802--8.49158.0094
N-BOC-L-tert-Leucine_R1-ME236803--10.85156.0666
N-BOC-L-tert-Leucine_R2-ME236804--10.85230.1396
N-BOC-L-Tryptophan_R1-ME236805--11.43303.1349
N-BOC-L-Tryptophan_R2-ME236806--11.43229.0617
Pantothenic AcidPantothenic acidME2368076613-6.61218.1023
PROPIONATEPropionic acidME2368081032-0.73109.0075
PYRIDOXALPyridoxalME2368091050-1.84166.0507
Salicylic Acid-D4Salicylic acidME23681046782907-9.94141.0495
SARCOSINE/BETA-ALANINE-ME236811--0.6888.0400
STACHYOSEStachyoseME236812439531-0.89665.2140
SUCCINATESuccinic acidME2368131110-2.24117.0193
Succinic-2,2,3,3-D4 Acid-ME236814--2.21121.0443
SulfoacetaldehydeSulfoacetaldehydeME236815160226-0.68122.9757
TAURINETaurineME2368161123-0.68124.0071
THREONINE/HOMOSERINEThreonine/HomoserineME236817--0.72118.0510
TryptophanTryptophanME2368186305-7.64203.0827
UROCANATEUrocanic acidME236819736715-1.91137.0356
Xylenesulfonate-ME23682011868-8.05185.0277


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