ACCESSION: MSBNK-RIKEN_ReSpect-PS038705
RECORD_TITLE: Nicotinamide ribotide, beta-Nicotinamide mononucleotide, Nicotinamide-1-ium-1-beta-D-ribofuranoside 5'-phosphate, beta-Nicotinamide ribose monophosphate, beta-NMN; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, N3501.
COMMENT: PRIMe compound in-house ID 387
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Nicotinamide ribotide
CH$NAME: beta-Nicotinamide mononucleotide
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: KEGG C00455
CH$LINK: PUBCHEM CID:14180
CH$LINK: INCHIKEY DAYLJWODMCOQEW-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 335.26

PK$SPLASH: splash10-00dj-5900000000-5c913f4fda513f057fa5
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  41.0 7889.0 43
  96.0 54928.0 300
  97.0 91863.0 501
  121.0 7399.0 40
  122.0 68373.0 373
  123.0 183177.0 999
//