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MassBank Record: MSBNK-RIKEN_ReSpect-PT206710

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

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT206710
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 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$SPLASH: splash10-03fr-6420139000-2931958e300ba74f55b8
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  78.9608 18.77 549
  96.9689 5.166 151
  134.0502 7.954 233
  158.9281 9.915 290
  272.9574 7.586 222
  408.0178 5.87 172
  541.0511 6.667 195
  542.058 6.073 178
  664.1169 34.13 999
//

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