MassBank Record: KO001164



 DL-Isocitric acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001164
RECORD_TITLE: DL-Isocitric acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID I001

CH$NAME: Isocitrate CH$NAME: 1-Hydroxytricarballylic acid CH$NAME: Isocitric acid CH$NAME: 1-Hydroxypropane-1,2,3-tricarboxylic acid CH$NAME: DL-Isocitric acid CH$COMPOUND_CLASS: N/A 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: NIKKAJI J95.796H CH$LINK: PUBCHEM SID:3605
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 191 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-059m-9000000000-34775db8bbc008018633 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 39.000 39604.0 109 41.300 59406.0 164 43.100 69307.0 192 45.100 183168.5 506 55.000 39604.0 109 57.400 89109.0 246 59.100 108911.0 301 64.300 19802.0 55 67.000 103960.5 287 68.900 44554.5 123 73.000 247525.0 684 81.800 54455.5 151 83.200 39604.0 109 85.500 361386.5 999 86.900 29703.0 82 93.000 202970.5 561 99.300 29703.0 82 108.000 84158.5 233 //