ACCESSION: MSBNK-CASMI_2016-SM825601
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, 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 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
CH$LINK: COMPTOX DTXSID6059283

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 8.693 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 213.986
MS$FOCUSED_ION: PRECURSOR_M/Z 213.9862
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$SPLASH: splash10-01ox-9470000000-407b6bf24a4ee775e942
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0465 C5H6+ 1 66.0464 2.18
  92.0494 C6H6N+ 1 92.0495 -1.32
  93.0573 C6H7N+ 1 93.0573 -0.17
  94.0413 C6H6O+ 1 94.0413 -0.21
  135.0678 C8H9NO+ 1 135.0679 -0.29
  171.9756 C6H7BrN+ 1 171.9756 -0.4
  172.96 C6H6BrO+ 1 172.9597 1.87
  195.9756 C8H7BrN+ 1 195.9756 -0.38
  213.9861 C8H9BrNO+ 1 213.9862 -0.35
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  66.0465 88798 1
  92.0494 139542.9 2
  93.0573 47525712 999
  94.0413 69033.3 1
  135.0678 2946596.8 61
  171.9756 19039490 400
  172.96 116631.1 2
  195.9756 170092 3
  213.9861 42293628 889
//