ACCESSION: MSBNK-Keio_Univ-KO000173
RECORD_TITLE: trans-Aconitic 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 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 30 V

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

PK$SPLASH: splash10-000i-9000000000-4f60fbd245c1d58cd7d5
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  41.100 297030.0 119
  67.100 34653.5 14
  70.800 79208.0 32
  85.000 2500002.5 999
  111.000 49505.0 20
//