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MassBank Record: MSBNK-RIKEN_ReSpect-PS069005

D-Ribulose-1,5-bisphosphate, D-Ribulose 1,5-diphosphate barium salt hydrate, D-Ribulose-1,5-P2; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS069005
RECORD_TITLE: D-Ribulose-1,5-bisphosphate, D-Ribulose 1,5-diphosphate barium salt hydrate, D-Ribulose-1,5-P2; 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 MPBio, 156544.
COMMENT: PRIMe compound in-house ID S0082
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$NAME: D-Ribulose-1,5-bisphosphate
CH$NAME: D-Ribulose 1,5-diphosphate barium salt hydrate
CH$NAME: D-Ribulose-1,5-P2
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Suger phosphate CLASS3 Ribulose phosphate
CH$FORMULA: C5H12O11P2
CH$EXACT_MASS: 310.092
CH$SMILES: C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O
CH$IUPAC: InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)
CH$LINK: CAS 24218-00-6
CH$LINK: KEGG C01182
CH$LINK: PUBCHEM CID:1192
CH$LINK: INCHIKEY YAHZABJORDUQGO-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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 311.22

PK$SPLASH: splash10-004i-9000000000-82b6ac3938d6f333063a
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  78.0 255404.0 999
//

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