ACCESSION: MSBNK-RIKEN_ReSpect-PT206713
RECORD_TITLE: Dihydrocodehydrogenase I, Coenzyme I reduced, Cozymase, Reduced Form, Codehydrase I Reduced Form, [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate, beta-Diphosphopyridine nucleotide, disodium salt, reduced form, beta-NADH, beta-Diphosphopyridine Nucleotide Reduced Form, beta-DPNH, beta-nicotinamide adenine Dl-nucleotide, NAD-reduced; 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$NAME: Dihydrocodehydrogenase I
CH$NAME: Coenzyme I reduced
CH$NAME: Cozymase, Reduced Form
CH$NAME: Codehydrase I Reduced Form
CH$NAME: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CH$NAME: beta-Diphosphopyridine nucleotide, disodium salt, reduced form
CH$NAME: beta-NADH
CH$NAME: beta-Diphosphopyridine Nucleotide Reduced Form
CH$NAME: beta-DPNH
CH$NAME: beta-nicotinamide adenine Dl-nucleotide
CH$NAME: NAD-reduced
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 NADH
CH$FORMULA: C₂₁H₂₉N₇O₁₄P₂
CH$EXACT_MASS: 665.45
CH$SMILES: C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O
CH$IUPAC: InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)
CH$LINK: CAS 58-68-4
CH$LINK: INCHIKEY BOPGDPNILDQYTO-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 30 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 664.11697

PK$SPLASH: splash10-05dj-5449401000-1c9466169a2e22067bd9
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  78.9607 16.46 897
  96.9711 5.894 321
  134.0475 6.287 343
  158.9255 10.16 554
  272.9584 18.33 999
  328.0496 10.51 573
  329.048 5.132 280
  346.058 8.703 474
  397.0284 11.09 604
  408.0141 9.459 516
  409.0188 2.83 154
  426.0258 2.973 162
  427.023 3.053 166
  664.1169 6.975 380
//