ACCESSION: MSBNK-Eawag-EQ303754
RECORD_TITLE: Bromofenoxim; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, 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 3037

CH$NAME: Bromofenoxim
CH$NAME: 2,6-dibromo-4-[[(2,4-dinitrophenoxy)amino]methylidene]cyclohexa-2, 5-dien-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₇Br₂N₃O₆
CH$EXACT_MASS: 458.87016
CH$SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O/N=C/C2=CC(=C(C(=C2)Br)O)Br
CH$IUPAC: InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6+
CH$LINK: CAS 13181-17-4
CH$LINK: PUBCHEM CID:86287521
CH$LINK: INCHIKEY XTFNPKDYCLFGPV-OMCISZLKSA-N
CH$LINK: CHEMSPIDER 10468811

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 14.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 183.0047
MS$FOCUSED_ION: PRECURSOR_M/Z 457.8629
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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$SPLASH: splash10-0059-9800000000-d2eae76eb55006ed9b0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0189 C4H3O- 1 67.0189 -0.27
  68.9982 C3HO2- 1 68.9982 0.54
  69.0347 C4H5O- 1 69.0346 1.04
  78.9189 Br- 1 78.9189 0.18
  95.0139 C5H3O2- 1 95.0139 0.29
  97.0291 C5H5O2- 1 97.0295 -4.57
  109.0169 C5H3NO2- 1 109.0169 -0.25
  120.0091 C6H2NO2- 1 120.0091 0.15
  123.0089 C6H3O3- 1 123.0088 0.83
  125.0117 C5H3NO3- 1 125.0118 -0.81
  137.0118 C6H3NO3- 1 137.0118 -0.01
  153.0068 C6H3NO4- 1 153.0068 0.03
  183.0047 C6H3N2O5- 1 183.0047 -0.3
  273.851 C7H2Br2NO- 1 273.8509 0.43
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  67.0189 5149.7 18
  68.9982 1236.7 4
  69.0347 3901.6 13
  78.9189 279422.2 999
  95.0139 33386.3 119
  97.0291 952.7 3
  109.0169 1742.1 6
  120.0091 876.9 3
  123.0089 72271.8 258
  125.0117 5431 19
  137.0118 1792.4 6
  153.0068 65214.2 233
  183.0047 172600.9 617
  273.851 3216.1 11
//