ACCESSION: MSBNK-RIKEN-PR100270
RECORD_TITLE: 3-Cyanopyridine; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 3-Cyanopyridine
CH$NAME: 3-Pyridinecarbonitrile
CH$NAME: Nicotinic acid nitrile
CH$NAME: Nicotinonitrile
CH$NAME: Pyridine-3-carbonitrile
CH$NAME: beta-Pyridyl Cyanide
CH$NAME: 3-Azabenzonitrile
CH$COMPOUND_CLASS: Pyridines
CH$FORMULA: C₆H₄N₂
CH$EXACT_MASS: 104.03745
CH$SMILES: N#Cc(c1)cncc1
CH$IUPAC: InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
CH$LINK: CAS 100-54-9
CH$LINK: CHEMSPIDER 78
CH$LINK: PUBCHEM CID:79
CH$LINK: INCHIKEY GZPHSAQLYPIAIN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1026665

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

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

PK$SPLASH: splash10-0a4i-3900000000-28e4b68db9bdd25c9adc
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
78.0352 24.46 378
105.0452 64.65 999
//