ACCESSION: MSBNK-RIKEN_ReSpect-PS029201
RECORD_TITLE: Malonate, 1,3-Propanedioic acid, Carboxyacetic acid, Methanedicarboxylic acid, Dicarboxymethane, Malonic 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 SIGMA, M1750.
COMMENT: PRIMe compound in-house ID 292
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$NAME: Malonate
CH$NAME: 1,3-Propanedioic acid
CH$NAME: Carboxyacetic acid
CH$NAME: Methanedicarboxylic acid
CH$NAME: Dicarboxymethane
CH$NAME: Malonic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Malonic acid
CH$FORMULA: C₃H₄O₄
CH$EXACT_MASS: 104.061
CH$SMILES: C(C(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
CH$LINK: CAS 141-82-2
CH$LINK: KEGG C00383
CH$LINK: PUBCHEM CID:867
CH$LINK: INCHIKEY OFOBLEOULBTSOW-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 105.06

PK$SPLASH: splash10-03di-9000000000-78c79533e0a1951e30ab
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  23.0 30715.0 124
  63.0 66247.0 267
  64.0 248228.0 999
//