ACCESSION: MSBNK-RIKEN_ReSpect-PS097007
RECORD_TITLE: D-(+)-Glyceric acid hemicalcium salt , Glycerate, 2,3-Dihydroxypropanoic 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, G8766.
COMMENT: PRIMe compound in-house ID N0028
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$NAME: D-(+)-Glyceric acid hemicalcium salt
CH$NAME: Glycerate
CH$NAME: 2,3-Dihydroxypropanoic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Propanoic acid
CH$FORMULA: C₃H₆O₄
CH$EXACT_MASS: 106.077
CH$SMILES: C(C(C(=O)O)O)O
CH$IUPAC: InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)
CH$LINK: CAS 473-81-4
CH$LINK: KEGG C00258
CH$LINK: PUBCHEM CID:439194
CH$LINK: INCHIKEY RBNPOMFGQQGHHO-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 105.03

PK$SPLASH: splash10-0a4i-0900000000-3e06ae2d55781173a3a8
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
104.0 25202.0 276
105.0 91157.0 999
//