MassBank Record: KO000433



 Citraconic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000433
RECORD_TITLE: Citraconic acid; LC-ESI-QQ; MS2; CE:40 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 C036

CH$NAME: Citraconate CH$NAME: 2-Methylmaleate CH$NAME: Methylmaleic acid CH$NAME: Citraconic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C5H6O4 CH$EXACT_MASS: 130.02661 CH$SMILES: OC(=O)C=C(C)C(O)=O CH$IUPAC: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2- CH$LINK: CAS 498-23-7 CH$LINK: CHEBI 30719 CH$LINK: KEGG C02226 CH$LINK: NIKKAJI J6.106I CH$LINK: PUBCHEM SID:5291
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 129 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-9000000000-d5dc2c9fdcd47f64c404 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 41.200 405941.0 999 52.700 14851.5 37 57.000 39604.0 97 80.800 69307.0 171 83.000 9901.0 24 85.400 188119.0 463 //