ACCESSION: MSBNK-RIKEN-PR100631
RECORD_TITLE: beta-Nicotinamide adenine dinucleotide; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: beta-Nicotinamide adenine dinucleotide
CH$NAME: beta-NAD
CH$NAME: beta-DPN
CH$NAME: Diphosphopyridine nucleotide
CH$NAME: Coenzyme1
CH$NAME: Cozymase
CH$NAME: Nadide
CH$NAME: beta-Nicotinamide adenine dinucleotide oxidized form
CH$COMPOUND_CLASS: Natural Product; Nicotinamide; Dinucleotides
CH$FORMULA: C₂₁H₂₈N₇O₁₄P₂⁺
CH$EXACT_MASS: 664.11695
CH$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$LINK: CHEMSPIDER 5682
CH$LINK: KAPPAVIEW KPC00809
CH$LINK: KEGG C00003
CH$LINK: KNAPSACK C00007256
CH$LINK: PUBCHEM CID:5893
CH$LINK: INCHIKEY BAWFJGJZGIEFAR-NNYOXOHSSA-O
CH$LINK: COMPTOX DTXSID2045236

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 662.10132
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-

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
  272.9580 120.9 203
  328.0471 84.11 141
  346.0551 47.9 81
  408.0130 71.62 120
  426.0234 60.75 102
  540.0526 594.4 999
  662.1013 41.88 70
//