ACCESSION: MSBNK-Eawag-EQ329853
RECORD_TITLE: Bromochlorophen; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3298

CH$NAME: Bromochlorophen
CH$NAME: 2-bromo-6-[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₈Br₂Cl₂O₂
CH$EXACT_MASS: 423.82681
CH$SMILES: Brc1cc(Cl)cc(c1O)Cc2cc(Cl)cc(Br)c2O
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$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 424.8176
MS$FOCUSED_ION: PRECURSOR_M/Z 422.8195
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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 1.9.6

PK$SPLASH: splash10-0udi-3090000000-de2fa6389dc22820e447
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9189 Br- 1 78.9189 -0.2
  124.9799 C6H2ClO- 1 124.98 -0.77
  204.9061 C6H3BrClO- 1 204.9061 -0.04
  342.8929 C13H6BrCl2O2- 1 342.8934 -1.52
  386.8431 C13H6Br2ClO2- 1 386.8429 0.61
  422.8198 C13H7Br2Cl2O2- 1 422.8195 0.7
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  78.9189 8737013 434
  124.9799 75102.2 3
  204.9061 20099960 999
  342.8929 173877.9 8
  386.8431 47536.8 2
  422.8198 37431.6 1
//