ACCESSION: MSBNK-Keio_Univ-KO000048
RECORD_TITLE: cis-Aconitic 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 A030

CH$NAME: cis-Aconitate
CH$NAME: cis-Aconitic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₆O₆
CH$EXACT_MASS: 174.01644
CH$SMILES: OC(=O)CC(C(O)=O)=C([H])C(O)=O
CH$IUPAC: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
CH$LINK: CAS 585-84-2
CH$LINK: CHEBI 32805
CH$LINK: KEGG C00417
CH$LINK: NIKKAJI J37.488A
CH$LINK: PUBCHEM SID:3707
CH$LINK: INCHIKEY GTZCVFVGUGFEME-IWQZZHSRSA-N
CH$LINK: COMPTOX DTXSID30883449

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$FOCUSED_ION: PRECURSOR_M/Z 173
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-9200000000-e90e540bcd0659005472
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  41.100 415842.0 6
  59.000 44554.5 1
  66.900 158416.0 2
  78.800 74257.5 1
  85.100 69490168.5 999
  111.100 6287135.0 90
  129.000 10559416.5 152
  131.200 49505.0 1
  173.300 658416.5 9
//