MassBank Record: KO001161



 DL-Isocitric acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001161
RECORD_TITLE: DL-Isocitric acid; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 191 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-1900000000-3636f87026e4206a1638 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 44.600 64356.5 6 59.000 84158.5 7 73.000 599010.5 51 85.200 1930695.0 166 86.700 158416.0 14 92.200 19802.0 2 92.800 183168.5 16 97.700 24752.5 2 101.100 89109.0 8 108.900 128713.0 11 111.200 4539608.5 390 116.900 1049506.0 90 126.700 247525.0 21 129.200 683169.0 59 145.300 123762.5 11 147.300 89109.0 8 152.800 9901.0 1 155.100 1178219.0 101 157.200 19802.0 2 158.200 64356.5 6 171.100 24752.5 2 173.100 1019803.0 88 191.300 11623774.0 999 //