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MassBank Record: PS011703

D(-)-3-Phosphoglyceric acid disodium salt, (-)-Disodium D-3-phosphoglycerate, 2-D-Hydroxy-3-phosphonooxy-propanoic acid, 3-phospho-D-glyceric acid, D-Glycerate-3-phosphate disodium salt; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS011703
RECORD_TITLE: D(-)-3-Phosphoglyceric acid disodium salt, (-)-Disodium D-3-phosphoglycerate, 2-D-Hydroxy-3-phosphonooxy-propanoic acid, 3-phospho-D-glyceric acid, D-Glycerate-3-phosphate disodium 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, P8877.
COMMENT: PRIMe compound in-house ID 117
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$NAME: D(-)-3-Phosphoglyceric acid disodium salt
CH$NAME: (-)-Disodium D-3-phosphoglycerate
CH$NAME: 2-D-Hydroxy-3-phosphonooxy-propanoic acid
CH$NAME: 3-phospho-D-glyceric acid
CH$NAME: D-Glycerate-3-phosphate disodium salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Propanoic acid
CH$FORMULA: C3H7O7P
CH$EXACT_MASS: 186.058
CH$SMILES: C(C(C(=O)O)O)OP(=O)(O)O
CH$IUPAC: InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)
CH$LINK: CAS 820-11-1
CH$LINK: KEGG C00197
CH$LINK: PUBCHEM CID:439183
CH$LINK: INCHIKEY OSJPPGNTCRNQQC-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 187.15

PK$SPLASH: splash10-0002-9000000000-8c521b6f14e68d51af11
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  42.0 9108.0 168
  88.0 3136.0 58
  95.0 3130.0 58
  98.0 41080.0 759
  99.0 54105.0 999
  141.0 6604.0 122
//

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