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MassBank Record: MSBNK-RIKEN_ReSpect-PT204723

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

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT204723
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 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$SPLASH: splash10-00ea-1219600000-1e722b38e19c9839c336
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  78.9632 8.054 488
  96.9696 3.107 188
  134.0517 13.8 836
  158.935 3.627 220
  211.0079 2.027 123
  272.9724 5.484 332
  273.9734 2.029 123
  312.9608 6.433 390
  328.0609 1.979 120
  328.9352 2.042 124
  346.0602 5.122 310
  370.7375 2.302 139
  371.7307 3.798 230
  372.7241 7.375 447
  373.7275 7.322 444
  374.7275 5.227 317
  375.7277 5.476 332
  376.7281 3.592 218
  377.7244 2.28 138
  397.028 2.144 130
  408.0316 3.524 213
  430.0064 6.255 379
  448.0157 16.49 999
  485.987 6.84 414
  490.0321 9.275 562
  664.5071 2.421 147
//

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