ACCESSION: MSBNK-RIKEN_ReSpect-PT103870
RECORD_TITLE: Nicotinamide ribotide, beta-Nicotinamide mononucleotide, [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate, Nicotinamide-1-ium-1-beta-D-ribofuranoside 5'-phosphate, beta-Nicotinamide ribose monophosphate, beta-NMN; LC-ESI-QTOF; MS2
DATE: 2008.07.25
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$NAME: Nicotinamide ribotide
CH$NAME: beta-Nicotinamide mononucleotide
CH$NAME: [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CH$NAME: Nicotinamide-1-ium-1-beta-D-ribofuranoside 5'-phosphate
CH$NAME: beta-Nicotinamide ribose monophosphate
CH$NAME: beta-NMN
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₁₁H₁₅N₂O₈P
CH$EXACT_MASS: 334.223
CH$SMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N
CH$IUPAC: InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)
CH$LINK: CAS 1094-61-7
CH$LINK: INCHIKEY DAYLJWODMCOQEW-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 POSITIVE
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 335.0644

PK$SPLASH: splash10-00di-3900000000-013c2f02e48342e61b5e
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  80.0496 146.1 65
  97.0289 635.2 284
  123.0554 2237.0 999
  335.0644 99.82 45
//