ACCESSION: MSBNK-CASMI_2016-SM810801
RECORD_TITLE: 3-Bromo-N,N-dimethylaniline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8108

CH$NAME: 3-Bromo-N,N-dimethylaniline
CH$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$LINK: CAS 66314-77-0
CH$LINK: PUBCHEM CID:140102
CH$LINK: INCHIKEY USEXQPWLCGBYNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21169887
CH$LINK: COMPTOX DTXSID70167856

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.583 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 198.1022
MS$FOCUSED_ION: PRECURSOR_M/Z 200.0069
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0ue9-0590000000-47b92a283c7b38ad9c7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 3.19
  77.0385 C6H5+ 1 77.0386 -0.67
  81.0335 C5H5O+ 1 81.0335 0.19
  95.0491 C6H7O+ 1 95.0491 -0.53
  105.0447 C6H5N2+ 1 105.0447 -0.56
  106.065 C7H8N+ 1 106.0651 -0.86
  120.0807 C8H10N+ 1 120.0808 -0.45
  121.0885 C8H11N+ 1 121.0886 -0.5
  183.9756 C7H7BrN+ 1 183.9756 -0.23
  184.9834 C7H8BrN+ 1 184.9835 -0.37
  200.0068 C8H11BrN+ 1 200.0069 -0.59
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.0387 75381.8 4
  77.0385 82546.9 4
  81.0335 22685.2 1
  95.0491 360515.8 19
  105.0447 129367 7
  106.065 110709.4 6
  120.0807 58029.4 3
  121.0885 648709 35
  183.9756 899351.6 49
  184.9834 9924511 548
  200.0068 18069470 999
//