ACCESSION: MSBNK-RIKEN_ReSpect-PS007603
RECORD_TITLE: Nicotinic Acid, 3-Picolinic acid, Pellagra preventive factor, Nicotinate, Niacin, Pyridine-3-carbonic acid, Vitamin B3; 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 WAKO, 142-01232.
COMMENT: PRIMe compound in-house ID 76
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$NAME: Nicotinic Acid
CH$NAME: 3-Picolinic acid
CH$NAME: Pellagra preventive factor
CH$NAME: Nicotinate
CH$NAME: Niacin
CH$NAME: Pyridine-3-carbonic acid
CH$NAME: Vitamin B3
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₆H₅NO₂
CH$EXACT_MASS: 123.111
CH$SMILES: C1=CC(=CN=C1)C(=O)O
CH$IUPAC: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
CH$LINK: CAS 59-67-6
CH$LINK: KEGG C00253
CH$LINK: PUBCHEM CID:938
CH$LINK: INCHIKEY PVNIIMVLHYAWGP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1020932

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 124.08

PK$SPLASH: splash10-00gi-9500000000-40b8f1e8b9fb167d9dc4
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  52.0 5257.0 104
  53.0 14488.0 286
  77.0 9884.0 195
  78.0 31700.0 626
  79.0 9877.0 195
  80.0 50572.0 999
  106.0 3863.0 76
  121.0 2605.0 51
  122.0 7194.0 142
  123.0 19258.0 380
  124.0 44904.0 887
  125.0 1865.0 37
//