MassBank Record: KO000171



 trans-Aconitic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //