ACCESSION: MSBNK-RIKEN_ReSpect-PS100903
RECORD_TITLE: Vitamin PP, Pelonin amide, Endobion, Vitamin B3, Amnicotin, 3-Pyridinecarboxamide, Nicotinic acid amide, Nicobion, Nicotinamide, Amide PP, Delonin amide, Benicot, Pyridine-3-carboxylic acid amide, Niacinamide, NAM; 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, N5535.
COMMENT: PRIMe compound in-house ID N0067
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$NAME: Vitamin PP
CH$NAME: Pelonin amide
CH$NAME: Endobion
CH$NAME: Vitamin B3
CH$NAME: Amnicotin
CH$NAME: 3-Pyridinecarboxamide
CH$NAME: Nicotinic acid amide
CH$NAME: Nicobion
CH$NAME: Nicotinamide
CH$NAME: Amide PP
CH$NAME: Delonin amide
CH$NAME: Benicot
CH$NAME: Pyridine-3-carboxylic acid amide
CH$NAME: Niacinamide
CH$NAME: NAM
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₆H₆N₂O
CH$EXACT_MASS: 122.127
CH$SMILES: C1=CC(=CN=C1)C(=O)N
CH$IUPAC: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
CH$LINK: CAS 98-92-0
CH$LINK: KEGG C00153
CH$LINK: PUBCHEM CID:936
CH$LINK: INCHIKEY DFPAKSUCGFBDDF-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 123.08

PK$SPLASH: splash10-0089-9300000000-80479c18718e1cef5df5
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  52.0 5108.0 48
  53.0 28153.0 266
  77.0 5796.0 55
  78.0 22315.0 211
  79.0 12786.0 121
  80.0 105543.0 999
  106.0 3884.0 37
  120.0 3512.0 33
  121.0 6986.0 66
  122.0 14138.0 134
  123.0 45445.0 430
//