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