ACCESSION: MSBNK-RIKEN-PR100218
RECORD_TITLE: beta-Nicotinamide adenine dinucleotide; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2010.10.15, 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$COMPOUND_CLASS: Nicotinamide; Dinucleotides
CH$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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.25
AC$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$FOCUSED_ION: PRECURSOR_M/Z 664.11692
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-000i-0910232000-6d74320f8bf57910da41
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  136.0622 474 999
  232.0822 63.5 134
  348.0700 51.81 109
  428.0358 150.7 318
  524.0590 85.57 180
  542.0682 72.77 153
  664.1169 141.7 299
//