ACCESSION: UF021610
RECORD_TITLE: 1-Naphthonitrile; APCI-ITFT; MS2; CE: 90; 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 216
CH$NAME: 1-Naphthonitrile
CH$NAME: 1-naphthalenecarbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H7N
CH$EXACT_MASS: 153.05785
CH$SMILES: N#CC1=CC=CC2=CC=CC=C12
CH$IUPAC: InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H
CH$LINK: CAS 25551-35-3
CH$LINK: PUBCHEM CID:6846
CH$LINK: INCHIKEY YJMNOKOLADGBKA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6585
AC$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 90 (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 154.06532
MS$FOCUSED_ION: PRECURSOR_M/Z 154.06513
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  103.0543 2301.8 87
  127.0544 12242 466
  153.0575 5293.7 201
  154.0653 26195.7 999
