MassBank Record: MSBNK-RIKEN_ReSpect-PS104307
ACCESSION: MSBNK-RIKEN_ReSpect-PS104307
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 131.09
PK$SPLASH: splash10-0019-9500000000-8a1b84acc25f444ab487
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
86.0 3879.0 34
87.0 115665.0 999
130.0 9722.0 84
131.0 63242.0 546
//