ACCESSION: MSBNK-RIKEN-PR100183
RECORD_TITLE: Nicotinic acid mono nucleotide; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2013.08.05)
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$NAME: Nicotinic acid mono nucleotide
CH$NAME: NCN
CH$NAME: NaMN
CH$NAME: deamido-NMN
CH$NAME: nicotinate-D-ribonucleotide
CH$COMPOUND_CLASS: Natural Product; Nicotinamide; Dinucleotides
CH$FORMULA: C₁₁H₁₄NO₉P
CH$EXACT_MASS: 335.04062
CH$SMILES: [O-1]C(=O)c(c2)c[n+1](cc2)C(O1)C(O)C(O)C(COP(O)(O)=O)1
CH$IUPAC: InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8-,9-,10-/m1/s1
CH$LINK: CAS 321-02-8
CH$LINK: CHEMSPIDER 108822
CH$LINK: KEGG C01185
CH$LINK: KNAPSACK C00007447
CH$LINK: PUBCHEM CID:121992
CH$LINK: INCHIKEY JOUIQRNQJGXQDC-ZYUZMQFOSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 336.04789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-4900000000-fb7c9b4775b95d27c40c
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  97.0288 574.9 469
  124.0395 1224 999
  336.0484 71.71 59
//