ACCESSION: MSBNK-RIKEN-PR100592
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 2011.08.23)
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 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$FOCUSED_ION: PRECURSOR_M/Z 334.03282
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004m-9130000000-67a86a9926b9f150a08c
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  78.9595 269.9 999
  79.1067 3.034 11
  79.5203 2.899 11
  80.0509 7.252 27
  96.9693 166.4 616
  97.6608 3.073 11
  138.9784 42 155
  150.9770 9.345 35
  162.9771 3.304 12
  192.9897 44.2 164
  210.9994 25.26 93
  290.0424 141.1 522
  334.0328 4.698 17
//