ACCESSION: MSBNK-RIKEN_ReSpect-PS013602
RECORD_TITLE: beta-Pyridyl-alpha-N-methylpyrrolidine, (-)-Nicotine ; 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, N5511.
COMMENT: PRIMe compound in-house ID 136
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$NAME: beta-Pyridyl-alpha-N-methylpyrrolidine
CH$NAME: (-)-Nicotine
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Nicotine CLASS3 Other
CH$FORMULA: C₁₀H₁₄N₂
CH$EXACT_MASS: 162.236
CH$SMILES: CN1CCCC1C2=CN=CC=C2
CH$IUPAC: InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
CH$LINK: KEGG C00745
CH$LINK: PUBCHEM CID:89594
CH$LINK: INCHIKEY SNICXCGAKADSCV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3048154

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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 163.21

PK$SPLASH: splash10-01q9-0900000000-0c726d55282a5ea96e57
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  44.0 10815.0 33
  80.0 25059.0 78
  83.0 10348.0 32
  84.0 48389.0 150
  105.0 20028.0 62
  106.0 67207.0 208
  117.0 14518.0 45
  120.0 24393.0 75
  130.0 93506.0 289
  131.0 22271.0 69
  132.0 242077.0 749
  162.0 45338.0 140
  163.0 322889.0 999
//