ACCESSION: MSBNK-RIKEN_ReSpect-PT104690
RECORD_TITLE: beta-Pyridyl Cyanide, Nicotinic acid nitrile, 3-Azabenzonitrile, 3-Pyridinecarbonitrile, 3-cyanopyridine, Nicotinonitrile, pyridine-3-carbonitrile, Pyridine-3-carbonitrile; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

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$NAME: pyridine-3-carbonitrile
CH$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: INCHIKEY GZPHSAQLYPIAIN-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 105.04525

PK$SPLASH: splash10-0a4i-1900000000-8a098bb4e49ddec78cc4
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
78.0339 73.53 111
105.0452 660.8 999
//