ACCESSION: MSBNK-RIKEN_ReSpect-PS072902
RECORD_TITLE: 2,2-dimethoxy-3-phosphonooxypropanoic acid, 2,2-Dimethoxypropanoic acid 3-phosphate, Hydroxypyruvic acid dimethyl ketal phosphate tri(cyclohexylammonium) 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 SIGMA, H1378.
COMMENT: PRIMe compound in-house ID S0126
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$NAME: 2,2-dimethoxy-3-phosphonooxypropanoic acid
CH$NAME: 2,2-Dimethoxypropanoic acid 3-phosphate
CH$NAME: Hydroxypyruvic acid dimethyl ketal phosphate tri(cyclohexylammonium) salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleoside CLASS3 Uridine phosphate
CH$FORMULA: C₅H₁₁O₈P
CH$EXACT_MASS: 230.111
CH$SMILES: COC(COP(=O)(O)O)(C(=O)O)OC
CH$IUPAC: InChI=1S/C5H11O8P/c1-11-5(12-2,4(6)7)3-13-14(8,9)10/h3H2,1-2H3,(H,6,7)(H2,8,9,10)
CH$LINK: PUBCHEM CID:16219470
CH$LINK: INCHIKEY FLTWXIGFXYFAFG-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 527.27

PK$SPLASH: splash10-001i-0009000000-0c954a567fbc39f9b1ee
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
330.0 101218.0 999
//