3-cyanopyridine; MS2; QqQ; positive; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS046902
RECORD_TITLE 3-cyanopyridine; MS2; QqQ; positive; CE 20 V
DATE 2009.2.9
AUTHORS Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
COPYRIGHT Copyright(C) 2008 Plant Science Center, RIKEN
COMMENTS Build 5
COMMENTS Data acquisition and generation is financially supported in part by CREST/JST.
COMMENTS Source compound Aldrich, C94807.
COMMENTS PRIMe compound in-house ID H0066
COMMENTS This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENTS The spectral data and services are available to the research and academic community only.
COMMENTS All users must cite follwing literature in publication(s).
PUBLICATION Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
STRUCTURE_FILE_NAME N/A
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$ NAME 3-Pyridinecarbonitrile
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Other
CH$ COMPOUND_CLASS CLASS3 Pyridine
CH$ FORMULA C6H4N2
CH$ EXACT_MASS 104.037
CH$ LINK CAS 100-54-9
CH$ LINK KEGG -
CH$ LINK PUBCHEM CID 79 LinkIcon
CH$ SMILES C1=CC(=CN=C1)C#N
CH$ INCHI InChI=1/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
CH$ IUPAC pyridine-3-carbonitrile
AC$ INSTRUMENT TQD, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE Flow-injection QqQ/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY 20
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE POSITIVE
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 105.05
PK$ NUM_PEAK 4
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
78
27430
67
103
17130
42
104
63698
156
105
406170
999

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