ACCESSION: MSBNK-RIKEN-PR100219
RECORD_TITLE: beta-Nicotinamide mononucleotide; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
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$NAME: beta-Nicotinamide mononucleotide
CH$NAME: beta-NMN
CH$NAME: Nicotinamide ribotide
CH$NAME: beta-Nicotinamide ribose monophosphate
CH$NAME: Nicotinamide-1-ium-1-beta-D-ribofuranoside 5'-phosphate
CH$COMPOUND_CLASS: Natural Product; Nicotinamide; Nucleotide
CH$FORMULA: C₁₁H₁₅N₂O₈P
CH$EXACT_MASS: 334.05660
CH$SMILES: NC(=O)c(c2)c[n+1](cc2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)([O-1])=O)1
CH$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)/t7-,8-,9-,11-/m1/s1
CH$LINK: CAS 1094-61-7
CH$LINK: CHEMSPIDER 13553
CH$LINK: KEGG C00455
CH$LINK: KNAPSACK C00019694
CH$LINK: PUBCHEM CID:14180
CH$LINK: INCHIKEY DAYLJWODMCOQEW-TURQNECASA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 335.0644
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

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 999
  335.0644 99.82 45
//