MassBank Record: PR100761



 Citraconic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100761
RECORD_TITLE: Citraconic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2010.06.21, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Citraconic acid CH$NAME: Citraconate CH$NAME: Mesaconic Acid CH$NAME: 2-Methylmaleate CH$NAME: Methylmaleic acid CH$NAME: 2-Methyl-2-butenedioic acid CH$NAME: cis-Methylbutenedioic acid CH$COMPOUND_CLASS: Carboxylic acids 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: CHEMSPIDER 553689 CH$LINK: KEGG C02226 CH$LINK: PUBCHEM CID:643798 CH$LINK: INCHIKEY HNEGQIOMVPPMNR-IHWYPQMZSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 129.01881 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9200000000-ddad81eb9311ec64a8c7 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 85.0293 102.7 999 129.0188 28.76 280 //