ACCESSION: UF023904
RECORD_TITLE: 2-Bromoaniline; APCI-ITFT; MS2; CE: 55; 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 239
CH$NAME: 2-Bromoaniline
CH$NAME: (2-bromophenyl)amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H6BrN
CH$EXACT_MASS: 170.96836
CH$SMILES: NC1=C(Br)C=CC=C1
CH$IUPAC: InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
CH$LINK: CAS 615-36-1
CH$LINK: PUBCHEM CID:11992
CH$LINK: INCHIKEY AOPBDRUWRLBSDB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21111816
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (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 171.97566
MS$FOCUSED_ION: PRECURSOR_M/Z 171.97564
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  93.0572 10950.6 999
