MassBank Record: MSBNK-RIKEN_ReSpect-PS009303
ACCESSION: MSBNK-RIKEN_ReSpect-PS009303
RECORD_TITLE: Mesaconic acid, trans-2-Methyl-2-butenedioic acid, Methylfumaric acid, Mesaconate; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Aldrich, 131040.
COMMENT: PRIMe compound in-house ID 93
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).
CH$NAME: Mesaconic acid
CH$NAME: trans-2-Methyl-2-butenedioic acid
CH$NAME: Methylfumaric acid
CH$NAME: Mesaconate
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$LINK: KEGG
C01732
CH$LINK: PUBCHEM
CID:638129
CH$LINK: INCHIKEY
HNEGQIOMVPPMNR-UHFFFAOYSA-N
AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 130.61
PK$SPLASH: splash10-014i-9000000000-9024d83ed5da8ee875f0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
48.0 14099.0 289
49.0 2531.0 52
67.0 9737.0 199
68.0 30364.0 622
69.0 48770.0 999
123.0 2755.0 56
//