ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM SID:3605
CH$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 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
//