ACCESSION: MSBNK-RIKEN_ReSpect-PS079707
RECORD_TITLE: (2R,3S)-2,3,4-Trihydroxybutyric acid , Threonate, L-Threonic acid hemicalcium salt; 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 Fluka(Aldrich), 89214(380644).
COMMENT: PRIMe compound in-house ID S0227
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$NAME: (2R,3S)-2,3,4-Trihydroxybutyric acid
CH$NAME: Threonate
CH$NAME: L-Threonic acid hemicalcium salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C₄H₈O₅
CH$EXACT_MASS: 136.103
CH$SMILES: C(C(C(C(=O)O)O)O)O
CH$IUPAC: InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)
CH$LINK: CAS 7306-96-9
CH$LINK: KEGG C01620
CH$LINK: PUBCHEM CID:5460407
CH$LINK: INCHIKEY JPIJQSOTBSSVTP-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 135.08

PK$SPLASH: splash10-000i-0900000000-1faff26dc263cb162e04
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
134.0 19487.0 87
135.0 223387.0 999
//