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MassBank Record: MSBNK-RIKEN_ReSpect-PT207540

Citraconic Acid, Mesaconic Acid, 2-Methylmaleate, 2-Methyl-2-butenedioic acid, Methylmaleic acid, Citraconate, cis-Methylbutenedioic acid, (Z)-2-methylbut-2-enedioic acid; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT207540
RECORD_TITLE: Citraconic Acid, Mesaconic Acid, 2-Methylmaleate, 2-Methyl-2-butenedioic acid, Methylmaleic acid, Citraconate, cis-Methylbutenedioic acid, (Z)-2-methylbut-2-enedioic 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$NAME: Citraconic Acid
CH$NAME: Mesaconic Acid
CH$NAME: 2-Methylmaleate
CH$NAME: 2-Methyl-2-butenedioic acid
CH$NAME: Methylmaleic acid
CH$NAME: Citraconate
CH$NAME: cis-Methylbutenedioic acid
CH$NAME: (Z)-2-methylbut-2-enedioic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Citraconic acid
CH$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 498-23-7
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$SPLASH: splash10-000i-9200000000-ddad81eb9311ec64a8c7
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  85.0293 102.7 999
  129.0188 28.76 280
//

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