ACCESSION: MSBNK-Keio_Univ-KO000172
RECORD_TITLE: trans-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 A117

CH$NAME: trans-Aconitate
CH$NAME: trans-Aconitic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₆O₆
CH$EXACT_MASS: 174.01644
CH$SMILES: OC(=O)CC(=CC(O)=O)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 4023-65-8
CH$LINK: CHEBI 32806
CH$LINK: KEGG C02341
CH$LINK: NIKKAJI J79.903C
CH$LINK: PUBCHEM SID:5390
CH$LINK: INCHIKEY GTZCVFVGUGFEME-HNQUOIGGSA-N
CH$LINK: COMPTOX DTXSID1048706

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$SPLASH: splash10-000i-9100000000-b3ebe9a6fedcb9608872
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  40.800 183168.5 12
  70.600 49505.0 3
  78.900 9901.0 1
  85.300 15554471.0 999
  96.700 14851.5 1
  111.200 490099.5 31
  115.300 173267.5 11
  129.000 1465348.0 94
  173.400 138614.0 9
//