ACCESSION: UF026014
RECORD_TITLE: Benzenamine, 3-bromo-N,N-dimethyl-; APCI-ITFT; MS2; CE: 180; 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 180 (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: 19
PK$PEAK: m/z int. rel.int.
  65.0386 5703.8 78
  75.023 8545.5 117
  76.0309 35239.6 484
  77.0387 19502.3 268
  78.0465 7687.1 105
  79.0417 1172.2 16
  79.0543 3510.1 48
  91.0418 3762.1 51
  94.0414 1606.4 22
  95.0492 11829.7 162
  104.0495 72684.9 999
  105.0448 10253.8 140
  105.0574 38525 529
  106.0652 2143.8 29
  154.9492 2419.5 33
  172.9599 4112.9 56
  182.9553 25872.7 355
  183.9757 39136.6 537
  184.9835 1688.1 23
