ACCESSION: MSBNK-RIKEN_ReSpect-PS104301
RECORD_TITLE: Ethylmalonate, Ethylmalonic acid ; 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, 102687.
COMMENT: PRIMe compound in-house ID N0101
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$NAME: Ethylmalonate
CH$NAME: Ethylmalonic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Malonic acid
CH$FORMULA: C₅H₈O₄
CH$EXACT_MASS: 132.115
CH$SMILES: CCC(C(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
CH$LINK: CAS 601-75-2
CH$LINK: PUBCHEM CID:11756
CH$LINK: INCHIKEY UKFXDFUAPNAMPJ-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 131.6

PK$SPLASH: splash10-0006-9100000000-66ad5ca1789ea1c8150a
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  89.0 25450.0 502
  90.0 50678.0 999
  91.0 15599.0 307
  110.0 5025.0 99
  111.0 7328.0 144
  112.0 6071.0 120
//