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MassBank Record: MSBNK-RIKEN_ReSpect-PS024410

Guanosine-5'-diphosphoglucose sodium salt, GDPG, GDP-Glc, GDP-glucose; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS024410
RECORD_TITLE: Guanosine-5'-diphosphoglucose sodium salt, GDPG, GDP-Glc, GDP-glucose; 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, G7502.
COMMENT: PRIMe compound in-house ID 244
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$NAME: Guanosine-5'-diphosphoglucose sodium salt
CH$NAME: GDPG
CH$NAME: GDP-Glc
CH$NAME: GDP-glucose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Guanosine phosphate
CH$FORMULA: C16H25N5O16P2
CH$EXACT_MASS: 605.347
CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N
CH$IUPAC: InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)
CH$LINK: CAS 5750-57-2
CH$LINK: KEGG C00394
CH$LINK: PUBCHEM CID:439225
CH$LINK: INCHIKEY MVMSCBBUIHUTGJ-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 40

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 604.45

PK$SPLASH: splash10-03di-1019103000-55e6f0a798eac11f95a3
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  78.0 1595.0 38
  79.0 10201.0 243
  159.0 1997.0 47
  240.0 1775.0 42
  241.0 9581.0 228
  321.0 2779.0 66
  361.0 23978.0 570
  362.0 42012.0 999
  363.0 4590.0 109
  423.0 4999.0 119
  424.0 11231.0 267
  602.0 3378.0 80
  603.0 7916.0 188
  604.0 17543.0 417
//

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