MassBank Record: SM825651



 4`-Bromacetanilide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM825651
RECORD_TITLE: 4`-Bromacetanilide; 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 8256

CH$NAME: 4`-Bromacetanilide CH$NAME: 4`-Bromoacetanilid CH$NAME: N-(4-bromophenyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H8BrNO CH$EXACT_MASS: 212.97893 CH$SMILES: CC(=O)NC1=CC=C(Br)C=C1 CH$IUPAC: InChI=1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11) CH$LINK: CAS 103-88-8 CH$LINK: PUBCHEM CID:7683 CH$LINK: INCHIKEY MSLICLMCQYQNPK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7399
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 8.720 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 112.9848 MS$FOCUSED_ION: PRECURSOR_M/Z 211.9716 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$SPLASH: splash10-03di-0390000000-0e68656b64556f063fbc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 169.9611 C6H5BrN- 1 169.9611 0.27 211.9717 C8H7BrNO- 1 211.9716 0.02 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 169.9611 120451.9 356 211.9717 337274.3 999 //