ACCESSION: UF026012
RECORD_TITLE: Benzenamine, 3-bromo-N,N-dimethyl-; APCI-ITFT; MS2; CE: 120; 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 120 (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: 21
PK$PEAK: m/z int. rel.int.
  65.0387 3186.3 7
  76.0309 1468.5 3
  77.0387 8157.7 18
  78.0465 3126.9 7
  79.0418 1293.1 2
  79.0544 13646.1 31
  91.0417 1436.2 3
  91.0544 1784.5 4
  95.0493 4389.9 10
  96.0446 1762.2 4
  104.0496 44975.5 104
  105.0448 5783.7 13
  105.0574 96128.1 222
  106.0652 24867.1 57
  120.0809 8067.9 18
  155.9572 2901.4 6
  172.9598 2796.2 6
  182.9554 15874 36
  183.9757 430709.9 999
  184.9835 77091.4 178
  200.0069 1287.1 2
