ACCESSION: UF026013
RECORD_TITLE: Benzenamine, 3-bromo-N,N-dimethyl-; 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 260
CH$NAME: Benzenamine, 3-bromo-N,N-dimethyl-
CH$NAME: (3-bromophenyl)-dimethyl-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H10BrN
CH$EXACT_MASS: 198.99966
CH$SMILES: CN(C)C1=CC(Br)=CC=C1
CH$IUPAC: InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3
CH$LINK: CAS 16518-62-0
CH$LINK: PUBCHEM CID:140102
CH$LINK: INCHIKEY USEXQPWLCGBYNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21169887
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.6 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 202.00531
MS$FOCUSED_ION: PRECURSOR_M/Z 200.00694
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0387 5325.2 32
  75.0231 3751 22
  76.0309 11375 68
  77.0387 16146.6 97
  78.0466 7737.8 46
  79.0544 11770.8 70
  91.0418 2931 17
  94.0414 1857.6 11
  95.0493 10684.4 64
  104.0496 90228.5 544
  105.0448 7781.8 46
  105.0574 88081.3 531
  106.0652 8064.2 48
  120.0809 4220.1 25
  154.9493 3670.9 22
  155.9568 1179.4 7
  172.9598 6772.6 40
  182.9554 40013.2 241
  183.9758 165662.2 999
  184.9836 12650.6 76
