ACCESSION: UF022708
RECORD_TITLE: 3-Aminobenzonitrile; APCI-ITFT; MS2; CE: 60; 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 227
CH$NAME: 3-Aminobenzonitrile
CH$NAME: 3-aminobenzonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H6N2
CH$EXACT_MASS: 118.05310
CH$SMILES: NC1=CC=CC(=C1)C#N
CH$IUPAC: InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
CH$LINK: CAS 2237-30-1
CH$LINK: PUBCHEM CID:16702
CH$LINK: INCHIKEY NJXPYZHXZZCTNI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21111842
AC$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 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.2 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 119.0601
MS$FOCUSED_ION: PRECURSOR_M/Z 119.06037
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  65.0385 29457.4 25
  91.0542 1681.5 1
  92.0494 136239.4 117
  118.0526 2272.4 1
  119.0603 1157190 999
