MassBank Record: KO001162



 DL-Isocitric acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001162
RECORD_TITLE: DL-Isocitric acid; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 191 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-01w3-9600000000-ab1a2b9a29528a623d0b PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 41.000 49505.0 18 44.800 173267.5 64 54.700 24752.5 9 57.300 128713.0 47 59.200 237624.0 88 67.200 128713.0 47 69.000 24752.5 9 71.200 103960.5 38 72.800 1826734.5 673 81.000 128713.0 47 83.300 222772.5 82 84.500 34653.5 13 85.300 2712874.0 999 86.900 277228.0 102 93.100 638614.5 235 96.800 54455.5 20 99.400 257426.0 95 100.400 34653.5 13 100.800 148515.0 55 102.800 59406.0 22 108.300 24752.5 9 108.900 193069.5 71 111.200 2163368.5 797 113.400 69307.0 26 116.900 287129.0 106 120.200 14851.5 5 126.600 346535.0 128 128.700 74257.5 27 137.000 44554.5 16 142.700 34653.5 13 145.100 69307.0 26 155.100 89109.0 33 170.900 29703.0 11 173.100 54455.5 20 191.400 1257427.0 463 //