ACCESSION: MSBNK-RIKEN_ReSpect-PS062104
RECORD_TITLE: Phosphoenolpyruvic Acid Trisodium Salt monohydrate, 2-phosphonatoacrylate, Phosphoenolpyruvic acid, PEP, Phosphoenolpyruvate, 2-Phosphonooxyprop-2-enoic 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 MP Bio, 151872.
COMMENT: PRIMe compound in-house ID S0003
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$NAME: Phosphoenolpyruvic Acid Trisodium Salt monohydrate
CH$NAME: 2-phosphonatoacrylate
CH$NAME: Phosphoenolpyruvic acid
CH$NAME: PEP
CH$NAME: Phosphoenolpyruvate
CH$NAME: 2-Phosphonooxyprop-2-enoic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Phosphoenolpyruvic acid
CH$FORMULA: C₃H₅O₆P
CH$EXACT_MASS: 168.043
CH$SMILES: C=C(C(=O)O)OP(=O)(O)O
CH$IUPAC: InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
CH$LINK: CAS 138-08-9
CH$LINK: KEGG C00074
CH$LINK: PUBCHEM CID:1005
CH$LINK: INCHIKEY DTBNBXWJWCWCIK-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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 169.09

PK$SPLASH: splash10-0006-9000000000-ed4046b040337db620d8
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
42.0 103970.0 999
//