ACCESSION: MSBNK-RIKEN-PR100742
RECORD_TITLE: 2'-Deoxyguanosine 5'-diphosphate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2'-Deoxyguanosine-5'-diphosphate
CH$NAME: dGDP
CH$NAME: deoxy-GDP
CH$NAME: DGI
CH$NAME: 2'-Deoxyguanosine 5'-diphosphate
CH$COMPOUND_CLASS: Natural Product; Nucleoside; Phosphates
CH$FORMULA: C₁₀H₁₅N₅O₁₀P₂
CH$EXACT_MASS: 427.02941
CH$SMILES: NC(N3)=Nc(c2C(=O)3)n(cn2)[C@@H](C1)O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)1
CH$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)/t4-,5+,6+/m0/s1
CH$LINK: CAS 3493-09-2
CH$LINK: CHEMSPIDER 388359
CH$LINK: INCHIKEY CIKGWCTVFSRMJU-KVQBGUIXSA-N
CH$LINK: KEGG C00361
CH$LINK: KNAPSACK C00019355
CH$LINK: PUBCHEM CID:135398595

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 426.02162
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9600800000-36eca5667f3968858676
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  78.9603 50.45 999
  158.9266 38.71 767
  426.0216 45.59 903
//