ACCESSION: MSBNK-UFZ-WANA263213D9F1PH
RECORD_TITLE: 2-Bromoaniline; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 2-Bromoaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆BrN
CH$EXACT_MASS: 170.968361292
CH$SMILES: NC1=C(Br)C=CC=C1
CH$IUPAC: InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
CH$LINK: CAS 615-36-1
CH$LINK: PUBCHEM CID:11992
CH$LINK: INCHIKEY AOPBDRUWRLBSDB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21111816
CH$LINK: COMPTOX DTXSID5060645

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.230 min

MS$FOCUSED_ION: BASE_PEAK 116.9859
MS$FOCUSED_ION: PRECURSOR_M/Z 171.9756
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1896304.88
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 3.11.2

PK$SPLASH: splash10-00dl-5900000000-9787c3c02ae383a47948
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.81
  92.0496 C6H6N+ 1 92.0495 1.79
  93.0574 C6H7N+ 1 93.0573 1.44
  171.9758 C6H7BrN+ 1 171.9756 1.19
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  65.0385 18849.2 27
  92.0496 235475 340
  93.0574 157687.2 227
  171.9758 691063.8 999
//