MassBank Record: KNA00794



 DL-Isocitric acid; LC-ESI-ITFT; MS2; m/z:191.02; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00794
RECORD_TITLE: DL-Isocitric acid; LC-ESI-ITFT; MS2; m/z:191.02; NEG
DATE: 2016.01.19 (2009.11.19, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Isocitrate CH$NAME: Isocitric acid CH$NAME: 1-Hydroxytricarballylic acid CH$NAME: 1-Hydroxypropane-1,2,3-tricarboxylic acid CH$NAME: DL-Isocitric acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H8O7 CH$EXACT_MASS: 192.02700 CH$SMILES: OC(=O)CC(C(O)=O)C(O)C(O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) CH$LINK: CAS 320-77-4 CH$LINK: CHEBI 30887 CH$LINK: KEGG C00311 CH$LINK: KNAPSACK C00001188 CH$LINK: NIKKAJI J95.796H CH$LINK: PUBCHEM 3605 CH$LINK: INCHIKEY ODBLHEXUDAPZAU-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456 AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.890932 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 172.903671 MS$FOCUSED_ION: PRECURSOR_M/Z 191.02
PK$SPLASH: splash10-00di-0900000000-cdad17a11f419421c787 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 85.114426 7.786500 1 110.874466 969.925171 142 117.085922 12.733284 2 129.013168 85.743233 13 147.062286 11.143164 2 155.086075 283.873596 42 163.042328 6.375367 1 172.903671 6824.998047 999 //