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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-AMINO-4-METHYLPENTANOIC ACID (LEUCINE)LeucineME1989526106-1.58131.0948
2-OXOBUTANOATE3-Methyl pyruvic acidME19895358-0.903102.0318
3-HYDROXY-3-METHYL-GLUTARIC ACID3-Hydroxymethylglutaric acidME1989541662-1.623162.0529
4-ACETAMIDOBUTANOATE4-Acetamidobutanoic acidME19895518189-1.819145.0735
4-PYRIDOXIC ACID4-Pyridoxic acidME1989566723-1.879183.053
5-HYDROXYTRYPTOPHAN5-Hydroxy-tryptophanME198957439280-1.784220.0842
5-OXOPROLINEPyroglutamic acidME1989587405-1.145129.0426
5-OXOPROLINE - 1.1521429Pyroglutamic acidME1989597405-1.152129.0425
ACONITIC ACIDcis-Aconitic acidME198960444212-1.116174.0162
ALLANTOINAllantoinME198961439714-0.658158.0432
ASPARTATEAspartic acidME1989625960-0.658276.0591
AZELAIC ACIDAzelaic acidME1989632266-10.775188.1047
CITRAMALIC ACIDCitramalic acidME198964441696-1.394148.0368
CITRIC ACIDCitric acidME198965311-0.997192.027
CITRIC ACID - 1.1011429Citric acidME198966311-1.101192.0269
CORTISONE - 13.411CortisoneME198968222786-13.411396.17
CORTISONE (M+HCOO)CortisoneME198967222786-13.416406.1991
CYTIDINECytidineME1989696175-0.836243.0846
ELAIDIC ACIDElaidic acidME198970637517-22.911282.2556
FOLIC ACIDFolic acidME1989716037-5.829441.1398
FRUCTOSE - 0.6068571FructoseME1989725984-0.607180.0628
GLUCONIC ACIDGluconic acidME19897310690-0.673196.0569
GLUTAMINEGlutamineME1989745961-0.611146.0689
GLUTAMINE - 0.6102857GlutamineME1989755961-0.61128.0583
GLYCERALDEHYDE - 0.6068571GlyceraldehydeME19897779014-0.60772.0216
GLYCERALDEHYDE - 0.6637143GlyceraldehydeME19897879014-0.66490.0316
GLYCERALDEHYDE - 0.6767143GlyceraldehydeME19897979014-0.677136.0368
GLYCERALDEHYDE (-H2O)GlyceraldehydeME19897679014-0.60772.0214
GLYCERIC ACID - 0.76766676Glyceric acidME198981439194-0.768106.0268
GLYCERIC ACID - 0.8618571Glyceric acidME198982439194-0.862134.0216
GLYCERIC ACID (-H2O)Glyceric acidME198980439194-0.77288.0153
HIPPURIC ACIDHippuric acidME198983464-4.823179.0582
HISTAMINEHistamineME198984774-0.621147.0554
HYPOXANTHINEHypoxanthineME198985790-1.088136.0382
ISOLEUCINEIsoleucineME1989866306-1.479131.0944
ITACONIC ACIDItaconic acidME198987811-0.992130.0269
L-HISTIDINEHistidineME1989886274-0.61155.0693
LYSINELysineME1989895962-0.588146.104
MALATEMalic acidME198990222656-0.778134.0207
METHIONINEMethionineME1989916137-0.982149.0504
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME198992185-1.292189.0637
N-ACETYLGALACTOSAMINE (M+Cl)N-Acetyl-D-galactosamineME19899535717-0.702257.0673
N-ACETYLGLYCINE - 0.90571433N-AcetylglycineME1989961097-0.906244.0694
N-ACETYL-L-ALANINEN-AcetylalanineME19899388064-1.483131.0567
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME19899465065-0.962175.0478
N-ALPHA-ACETYL-L-ASPARAGINE (2M-H)N-AcetylasparagineME19899799715-0.725348.0813
O-ACETYLSERINEO-AcetylserineME19899899478-0.848147.0524
PANTOTHENIC ACIDPantothenic acidME1989996613-3.294219.1108
PANTOTHENIC ACID - 3.2937143Pantothenic acidME1990006613-3.294219.1112
PHENYLACETIC ACID (M+HCOO)Phenylacetic acidME199001999-3.813182.0578
PYRUVIC ACIDPyruvic acidME1990021060-0.86788.0161
PYRUVIC ACID - 0.9791428Pyruvic acidME1990031060-0.979134.0218
RAFFINOSE (M+Cl)RaffinoseME199004439242-0.749540.1436
RIBOFLAVIN (VITAMIN B2)RiboflavinME199005493570-7.61376.1374
RIBOFLAVIN (VITAMIN B2) - 7.6341434RiboflavinME199006493570-7.634412.1144
STACHYOSE (M+Cl)StachyoseME199007439531-0.804702.1971
STEARIC ACIDStearic acidME1990085281-23.169284.2717
SUCCINATESuccinic acidME1990091110-1.292118.0269
SUCCINATE - 1.3074285Succinic acidME1990101110-1.307100.0164
THYMIDINEThymidineME1990115789-2.746242.0899
TRYPTOPHANTryptophanME1990126305-3.602204.0901
TYROSINETyrosineME1990136057-1.296181.0739
URIC ACIDUric acidME1990141175-0.998168.0283
URIDINE - 1.3322858UridineME1990166029-1.332244.0704
URIDINE - 1.3334286UridineME1990176029-1.333280.0466
URIDINE (M-H)UridineME1990156029-1.332244.07
URSODIOL-2 WATERUrsodeoxycholic acidME19901831401-21.704392.292
VALINEValineME1990196287-0.872117.0789
XANTHOSINEXanthosineME19902064959-2.271284.0758
XANTHOSINE - 2.3645713XanthosineME19902164959-2.365284.0756
XYLOSEXyloseME199022135191-0.702150.0522


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-CARBOXYLIC ACID1-Aminocyclopropanecarboxylic acidME199023535-0.989101.0479
3-METHOXYTYROSINE3-MethoxytyrosineME1990249307-1.996211.0838
4-ACETAMIDOBUTANOATE4-Acetamidobutanoic acidME19902518189-1.822145.0737
4-METHYL-2-OXOPENTANOATE (2M+H)KetoleucineME19902670-4.868260.1234
4-PYRIDOXIC ACID4-Pyridoxic acidME1990276723-1.88183.0535
5-AMINOPENTANOIC ACID5-Aminopentanoic acidME199028138-0.725117.0789
5-HYDROXYINDOLEACETIC ACID5-Hydroxyindoleacetic acidME1990291826-4.259191.0587
5-METHYLCYTOSINE5-MethylcytosineME19903065040-0.766272.1012
5-OXOPROLINEPyroglutamic acidME1990317405-1.111129.0427
5-OXOPROLINE + 1.1064999Pyroglutamic acidME1990327405-1.106258.0836
5-OXOPROLINE + 1.193Pyroglutamic acidME1990337405-1.193129.0421
5-OXOPROLINE + 1.1945Pyroglutamic acidME1990347405-1.195151.0246
5-OXOPROLINE + 1.1962668Pyroglutamic acidME1990357405-1.196129.0428
ASPARAGINE (2M+H)AsparagineME1990366267-0.667264.1043
AZELAIC ACID (M+Na)Azelaic acidME1990372266-10.785210.0873
CORTISONE (M+Na)CortisoneME199038222786-13.415382.1758
CREATINECreatineME199039586-0.694131.0698
CYTIDINE + 0.84499997CytidineME1990416175-0.845243.0864
CYTIDINE + 0.9324CytidineME1990426175-0.932225.0759
CYTIDINE (2M+Na)CytidineME1990406175-0.833508.1533
DEOXYCYTIDINEDeoxycytidineME19904513711-0.944227.0911
DEOXYCYTIDINE + 0.94733334DeoxycytidineME19904613711-0.947476.1628
DEOXYCYTIDINE + 0.95839995DeoxycytidineME19904713711-0.958249.0723
DIOCTYL PHTHALATE + 23.077934Dioctyl phthalateME1990498346-23.078412.2591
DIOCTYL PHTHALATE + 23.0814Dioctyl phthalateME1990508346-23.081390.2775
DIOCTYL PHTHALATE (2M+Na)Dioctyl phthalateME1990488346-23.078802.5365
DL-3-AMINO-ISOBUTANOIC ACID3-Aminoisobutanoic acidME19905164956-1.82185.0529
DL-PIPECOLIC ACIDPipecolic acidME199052849-0.954129.0799
DL-PIPECOLIC ACID + 0.94628567Pipecolic acidME199053849-0.946129.0791
D-PSICOSEPsicoseME19904390008-0.698202.0451
D-SORBITOL (M+Na)SorbitolME1990445780-0.864204.0588
FOLIC ACIDFolic acidME1990546037-5.83441.1389
GLUCOSE + 0.677GlucoseME1990565793-0.677382.1094
GLUCOSE (2M+Na)GlucoseME1990555793-0.696382.1089
GUANINEGuanineME199057764-0.905151.0493
HIPPURIC ACIDHippuric acidME199058464-4.818179.0583
HYPOXANTHINEHypoxanthineME199059790-1.087136.0384
ISOLEUCINEIsoleucineME1990606306-1.575131.0944
KYNURENINEKynurenineME199061161166-2.197208.0844
L-CARNITINECarnitineME19906210917-0.715161.1047
L-CARNITINE + 0.7405333CarnitineME19906310917-0.741143.0935
METHIONINEMethionineME1990646137-0.984149.0508
METHYL JASMONATE (M+Na)Methyl jasmonateME1990655281929-16.1246.1224
N-ACETYLGALACTOSAMINE (M+Na)N-Acetyl-D-galactosamineME19906635717-0.711243.0724
N-CYCLOHEXYLFORMAMIDEN-CyclohexylformamideME19906713017-7.965127.0985
NICOTINAMIDENiacinamideME199068936-1.133122.0484
O-ACETYLCARNITINECAR 2:0ME19906918230-0.917203.1157
PANTOTHENIC ACID + 3.2942002Pantothenic acidME1990716613-3.294219.1106
PANTOTHENIC ACID + 3.2942002 :5Pantothenic acidME1990726613-3.294219.1112
PANTOTHENIC ACID (-H2O)Pantothenic acidME1990706613-3.296201.0999
PIMELIC ACID (2M+H)Pimelic acidME199073385-5.83322.0801
PROLINEProlineME199074145742-0.697115.0633
RIBOFLAVIN (VITAMIN B2)RiboflavinME199075493570-7.612376.1381
RIBOFLAVIN (VITAMIN B2) + 7.631134RiboflavinME199076493570-7.631398.1203
SALICYLAMIDESalicylamideME1990775147-5.381137.0477
SORBITOL (M+Na)SorbitolME1990785780-0.723204.0595
THYMIDINE (M+Na)ThymidineME1990795789-2.751264.073
TRYPTOPHANTryptophanME1990806305-3.605204.0897
TYROSINETyrosineME1990816057-1.295181.0736
TYROSINE + 1.2937TyrosineME1990826057-1.294203.0557
URIDINE + 1.3391539UridineME1990846029-1.339282.0245
URIDINE (M+Na)UridineME1990836029-1.338266.0516
UROCANIC ACIDUrocanic acidME199085736715-0.923138.0428
VALINEValineME1990866287-0.877117.079
XANTHOSINEXanthosineME19908764959-2.271284.0757
XANTHOSINE + 2.3653998XanthosineME19908864959-2.365284.0756


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