ACCESSION: MSBNK-RIKEN_ReSpect-PT201660
RECORD_TITLE: Adenosine-5'-diphospho-glucose disodium salt, ADP-Glucose, ADP-glc, [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate, ADPG; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Adenosine-5'-diphospho-glucose disodium salt
CH$NAME: ADP-Glucose
CH$NAME: ADP-glc
CH$NAME: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CH$NAME: ADPG
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Adenosine phosphate
CH$FORMULA: C₁₆H₂₅N₅O₁₅P₂
CH$EXACT_MASS: 589.348
CH$SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)
CH$LINK: CAS 2140-58-1
CH$LINK: INCHIKEY WFPZSXYXPSUOPY-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 588.07444

PK$SPLASH: splash10-002k-9248080000-875881d0c025c30eb244
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  78.9601 1490.0 723
  96.9703 597.7 290
  134.0475 282.6 137
  158.926 312.5 152
  241.013 850.5 412
  272.9593 135.8 66
  320.9791 111.1 54
  346.0571 1806.0 876
  408.0136 204.4 99
  588.0745 2060.0 999
//