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MassBank Record: PS046902

beta-Pyridyl Cyanide, Nicotinic acid nitrile, 3-Azabenzonitrile, 3-Pyridinecarbonitrile, 3-cyanopyridine, Nicotinonitrile, Pyridine-3-carbonitrile; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS046902
RECORD_TITLE: beta-Pyridyl Cyanide, Nicotinic acid nitrile, 3-Azabenzonitrile, 3-Pyridinecarbonitrile, 3-cyanopyridine, Nicotinonitrile, Pyridine-3-carbonitrile; 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 Aldrich, C94807.
COMMENT: PRIMe compound in-house ID H0066
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$NAME: beta-Pyridyl Cyanide
CH$NAME: Nicotinic acid nitrile
CH$NAME: 3-Azabenzonitrile
CH$NAME: 3-Pyridinecarbonitrile
CH$NAME: 3-cyanopyridine
CH$NAME: Nicotinonitrile
CH$NAME: Pyridine-3-carbonitrile
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Pyridine
CH$FORMULA: C6H4N2
CH$EXACT_MASS: 104.112
CH$SMILES: C1=CC(=CN=C1)C#N
CH$IUPAC: InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
CH$LINK: CAS 100-54-9
CH$LINK: PUBCHEM CID:79
CH$LINK: INCHIKEY GZPHSAQLYPIAIN-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 105.05

PK$SPLASH: splash10-0a4i-0900000000-9b6f0a8969a937e3bd89
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  78.0 27430.0 67
  103.0 17130.0 42
  104.0 63698.0 157
  105.0 406170.0 999
//

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