MassBank Record: SM810801



 3-Bromo-N,N-dimethylaniline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //