ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM SID:3605
CH$LINK: INCHIKEY ODBLHEXUDAPZAU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60861871

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
//