ACCESSION: UF022509
RECORD_TITLE: Benzonitrile; APCI-ITFT; MS2; CE: 75; 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 225
CH$NAME: Benzonitrile
CH$NAME: Phenyl cyanide
CH$NAME: benzenecarbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H5N
CH$EXACT_MASS: 103.04220
CH$SMILES: N#CC1=CC=CC=C1
CH$IUPAC: InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
CH$LINK: CAS 100-47-0
CH$LINK: CHEBI 27991
CH$LINK: KEGG C09814
CH$LINK: PUBCHEM CID:7505
CH$LINK: INCHIKEY JFDZBHWFFUWGJE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7224
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 73.06435
MS$FOCUSED_ION: PRECURSOR_M/Z 104.04948
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  104.0493 37795.9 999
