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MassBank Record: MSBNK-Keio_Univ-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)

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

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