ACCESSION: MSBNK-Keio_Univ-KO000171
RECORD_TITLE: trans-Aconitic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-00b9-1900000000-51343d1269f884535cca
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.900 29703.0 1
  85.200 5232678.5 250
  111.300 816832.5 39
  115.000 173267.5 8
  127.700 29703.0 1
  129.000 20910912.0 999
  173.100 13638627.5 652
//