MassBank Record: KO001163



 DL-Isocitric acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001163
RECORD_TITLE: DL-Isocitric acid; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 191 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0079-9000000000-3c33cefeb87f85efd5de PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 41.100 59406.0 42 42.900 34653.5 24 45.100 217822.0 153 57.100 168317.0 118 59.100 198020.0 139 65.200 24752.5 17 67.200 247525.0 173 68.900 69307.0 49 70.800 138614.0 97 73.000 876238.5 614 81.300 99010.0 69 82.900 94059.5 66 85.400 1425744.0 999 87.400 118812.0 83 93.100 391089.5 274 97.000 34653.5 24 99.000 89109.0 62 100.400 24752.5 17 107.600 94059.5 66 108.700 44554.5 31 111.100 237624.0 167 116.700 39604.0 28 //