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MassBank Record: PS024412

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: PS024412
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 60

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

PK$SPLASH: splash10-004i-9024000000-1c25a35233b2cdf5a69a
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  78.0 5707.0 94
  79.0 60547.0 999
  150.0 4718.0 78
  211.0 4744.0 78
  241.0 14622.0 241
  361.0 5450.0 90
  362.0 25259.0 417
//

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