ACCESSION: MSBNK-CASMI_2016-SM864952
RECORD_TITLE: Bromochlorophen; 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 Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8649

CH$NAME: Bromochlorophen
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₈Br₂Cl₂O₂
CH$EXACT_MASS: 423.82681
CH$SMILES: Oc1c(Br)cc(Cl)cc1Cc1cc(Cl)cc(Br)c1O
CH$IUPAC: InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2
CH$LINK: CAS 15435-29-7
CH$LINK: PUBCHEM CID:84907
CH$LINK: INCHIKEY TYBHZVUFOINFDV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 76597
CH$LINK: COMPTOX DTXSID90165596

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

MS$FOCUSED_ION: BASE_PEAK 424.8172
MS$FOCUSED_ION: PRECURSOR_M/Z 422.8195
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$SPLASH: splash10-0uk9-0090600000-7bb5a8d102444e6831bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.9794 C6H2ClO- 1 124.98 -4.83
  204.9061 C6H3BrClO- 1 204.9061 -0.21
  342.8932 C13H6BrCl2O2- 1 342.8934 -0.47
  386.8432 C13H6Br2ClO2- 1 386.8429 0.94
  422.8197 C13H7Br2Cl2O2- 1 422.8195 0.43
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  124.9794 28977.2 4
  204.9061 7087019.5 999
  342.8932 228262.1 32
  386.8432 21103.1 2
  422.8197 4836965.5 681
//