MassBank Record: KO001160



 DL-Isocitric acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001160
RECORD_TITLE: DL-Isocitric acid; LC-ESI-QQ; MS2; CE:10 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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 191 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0900000000-3aa263561a7a49df7d3d PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 59.200 49505.0 1 84.800 29703.0 1 109.100 69307.0 2 110.900 405941.0 12 117.400 49505.0 1 128.900 198020.0 6 130.800 49505.0 1 144.600 113861.5 3 147.200 29703.0 1 154.700 74257.5 2 156.800 24752.5 1 158.000 193069.5 6 169.100 39604.0 1 173.100 1415843.0 42 191.200 33415875.0 999 //