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MassBank Record: MSBNK-RIKEN_ReSpect-PS067408

2'-Deoxyguanosine-5'-diphosphate sodium salt, dGDP, DGI, deoxy-GDP; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS067408
RECORD_TITLE: 2'-Deoxyguanosine-5'-diphosphate sodium salt, dGDP, DGI, deoxy-GDP; 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, D9250.
COMMENT: PRIMe compound in-house ID S0062
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$NAME: 2'-Deoxyguanosine-5'-diphosphate sodium salt
CH$NAME: dGDP
CH$NAME: DGI
CH$NAME: deoxy-GDP
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Guanosine phosphate
CH$FORMULA: C10H15N5O10P2
CH$EXACT_MASS: 427.207
CH$SMILES: C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O)O
CH$IUPAC: InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)
CH$LINK: KEGG C00361
CH$LINK: PUBCHEM CID:439220
CH$LINK: INCHIKEY CIKGWCTVFSRMJU-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 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 426.32

PK$SPLASH: splash10-004i-0000900000-2ca8a80dd14ce622813d
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  425.0 31956.0 195
  426.0 163676.0 999
  427.0 23456.0 143
//

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