ACCESSION: MSBNK-RIKEN-PR100761
RECORD_TITLE: Citraconic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B 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
//