MassBank Record: MSBNK-RIKEN_ReSpect-PT204723
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
//