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MassBank Record: PT200930

trans-2-Methyl-2-butenedioic acid, (E)-2-methylbut-2-enedioic acid, Methylfumaric acid, Mesaconate, Mesaconic acid; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PT200930
RECORD_TITLE: trans-2-Methyl-2-butenedioic acid, (E)-2-methylbut-2-enedioic acid, Methylfumaric acid, Mesaconate, Mesaconic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: trans-2-Methyl-2-butenedioic acid
CH$NAME: (E)-2-methylbut-2-enedioic acid
CH$NAME: Methylfumaric acid
CH$NAME: Mesaconate
CH$NAME: Mesaconic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Mesaconic acid
CH$FORMULA: C5H6O4
CH$EXACT_MASS: 130.099
CH$SMILES: CC(=CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)
CH$LINK: CAS 498-24-8
CH$LINK: INCHIKEY HNEGQIOMVPPMNR-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 129.01881

PK$SPLASH: splash10-000i-9100000000-8749d95b95760456aeed
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  85.0291 34.51 999
  129.0188 5.546 161
//

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