ACCESSION: MSBNK-RIKEN_ReSpect-PT203860
RECORD_TITLE: Nicotinamide-Adenine-Dinucleotide; 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$NAME: Coenzyme1
CH$NAME: Diphosphopyridine nucleotide
CH$NAME: Cozymase
CH$NAME: Nadide
CH$NAME: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CH$NAME: beta-Nicotinamide adenine dinucleotide hydrate
CH$NAME: beta-NAD
CH$NAME: beta-DPN
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₂₁H₂₈N₇O₁₄P₂⁺
CH$EXACT_MASS: 664.442
CH$SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
CH$LINK: CAS 53-84-9
CH$LINK: INCHIKEY BAWFJGJZGIEFAR-NNYOXOHSSA-O

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 662.10132

PK$SPLASH: splash10-002f-3311290000-7b717e20fbb69f53b48c
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  78.9601 175.9 296
  96.9702 38.04 64
  134.0472 86.73 146
  158.9254 138.2 232
  272.958 120.9 203
  328.0471 84.11 141
  346.0551 47.9 81
  408.013 71.62 120
  426.0234 60.75 102
  540.0526 594.4 999
  662.1013 41.88 70
//