ACCESSION: UF021013
RECORD_TITLE: 2-Cyano-3-methylpyridine; APCI-ITFT; MS2; CE: 150; 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 210
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 150 (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 119.05969
MS$FOCUSED_ION: PRECURSOR_M/Z 119.06037
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0383 120638.6 999
  76.0179 4385.1 36
  77.0256 1298.9 10
  79.0413 15567.3 128
  91.0413 7778.8 64
  91.0538 4375.2 36
  92.0491 45417.1 376
  96.044 2604.2 21
  117.0442 1780.6 14
  118.052 18989.6 157
  119.0598 28390.7 235
