ACCESSION: UF021211
RECORD_TITLE: 2-Chloronicotinonitrile; APCI-ITFT; MS2; CE: 105; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.28
AUTHORS: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 212
CH$NAME: 2-Chloronicotinonitrile
CH$NAME: 2-chloranylpyridine-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H3ClN2
CH$EXACT_MASS: 137.99848
CH$SMILES: ClC1=NC=CC=C1C#N
CH$IUPAC: InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H
CH$LINK: CAS 6602-54-6
CH$LINK: PUBCHEM CID:81079
CH$LINK: INCHIKEY JAUPUQRPBNDMDT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 73147
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 105 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 139.00508
MS$FOCUSED_ION: PRECURSOR_M/Z 139.00575
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  76.0179 33268.9 405
  94.0284 1646.8 20
  103.0286 81943.4 999
  139.0051 5310 64
