ACCESSION: MSBNK-RIKEN_ReSpect-PT204720
RECORD_TITLE: Dihydrocodehydrogenase I, beta-Diphosphopyridine nucleotide, 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-NADH, beta-Diphosphopyridine Nucleotide Reduced Form, beta-DPNH, NAD-reduced, beta-nicotinamide adenine Dl-nucleotide ,reduced dipotassium salt ; 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: beta-Diphosphopyridine nucleotide
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$NAME: beta-NADH
CH$NAME: beta-Diphosphopyridine Nucleotide Reduced Form
CH$NAME: beta-DPNH
CH$NAME: NAD-reduced
CH$NAME: beta-nicotinamide adenine Dl-nucleotide ,reduced dipotassium salt
CH$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 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 664.11697

PK$SPLASH: splash10-03di-3212549000-5bb7a136d3e7ca7d8edd
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  78.9603 8.565 763
  96.972 1.777 158
  134.0497 6.312 562
  158.9254 3.085 275
  211.0022 2.515 224
  272.9626 1.777 158
  312.9555 4.378 390
  346.0578 3.081 274
  408.0104 1.407 125
  430.006 2.33 207
  448.0127 5.528 492
  463.972 1.35 120
  485.9635 6.525 581
  490.0278 1.971 175
  527.965 2.061 184
  540.0659 1.501 134
  541.0693 4.331 386
  542.0636 1.774 158
  542.0909 1.615 144
  557.9946 2.212 197
  663.135 1.635 146
  663.4788 3.267 291
  663.527 2.929 261
  663.9124 1.504 134
  664.0099 11.22 999
  664.1169 7.929 706
  664.4997 1.583 141
//