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MassBank Record: PS003807

6-PG-Ba, 1pgp, 6-Phosphogluconic acid Barium salt hydrate, 6-Phospho-D-gluconate, D-Gluconate 6-phosphate barium salt; LC-ESI-QQ; MS2

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

ACCESSION: PS003807
RECORD_TITLE: 6-PG-Ba, 1pgp, 6-Phosphogluconic acid Barium salt hydrate, 6-Phospho-D-gluconate, D-Gluconate 6-phosphate barium 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, P7627.
COMMENT: PRIMe compound in-house ID 38
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$NAME: 6-PG-Ba
CH$NAME: 1pgp
CH$NAME: 6-Phosphogluconic acid Barium salt hydrate
CH$NAME: 6-Phospho-D-gluconate
CH$NAME: D-Gluconate 6-phosphate barium salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C6H13O10P
CH$EXACT_MASS: 276.136
CH$SMILES: C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O
CH$IUPAC: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)
CH$LINK: CAS 921-62-0
CH$LINK: KEGG C00345
CH$LINK: PUBCHEM CID:91493
CH$LINK: INCHIKEY BIRSGZKFKXLSJQ-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 275.2

PK$SPLASH: splash10-004i-0090000000-f3a5b5f179a6df040fe4
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  275.0 110146.0 999
//

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