ACCESSION: UF014012
RECORD_TITLE: 2-Cyano-3-methylpyridine; APCI-ITFT; MS2; CE: 120; R=60000; [M]+;  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 140
CH$NAME: 2-Cyano-3-methylpyridine
CH$NAME: 3-methyl-2-pyridinecarbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H6N2
CH$EXACT_MASS: 118.05310
CH$SMILES: CC1=CC=CN=C1C#N
CH$IUPAC: InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3
CH$LINK: CAS 20970-75-6
CH$LINK: PUBCHEM CID:819928
CH$LINK: INCHIKEY WBXZCDIZXWDPBL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 716358
AC$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 120 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.6 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 119.05972
MS$FOCUSED_ION: PRECURSOR_M/Z 118.05255
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  117.0441 22862.9 425
  118.052 53682.9 999
