ACCESSION: MSBNK-Eawag-EQ303753
RECORD_TITLE: Bromofenoxim; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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$SPLASH: splash10-003r-6900000000-e4de96a246dd9fec536e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0193 C4H2N- 1 64.0193 1.05
  67.019 C4H3O- 1 67.0189 0.17
  69.0346 C4H5O- 1 69.0346 0.31
  78.9189 Br- 1 78.9189 0.31
  95.0139 C5H3O2- 1 95.0139 0.71
  97.0294 C5H5O2- 1 97.0295 -1.06
  109.0166 C5H3NO2- 1 109.0169 -2.82
  123.0089 C6H3O3- 1 123.0088 0.75
  125.0119 C5H3NO3- 1 125.0118 0.71
  137.0115 C6H3NO3- 1 137.0118 -2.64
  153.0068 C6H3NO4- 1 153.0068 0.22
  183.0047 C6H3N2O5- 1 183.0047 -0.24
  273.8513 C7H2Br2NO- 1 273.8509 1.75
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  64.0193 822 3
  67.019 1585.6 6
  69.0346 1661.9 6
  78.9189 246886.6 947
  95.0139 14349.4 55
  97.0294 837.8 3
  109.0166 2281.1 8
  123.0089 47395.6 181
  125.0119 1264.5 4
  137.0115 1428.6 5
  153.0068 59084.5 226
  183.0047 260343.5 999
  273.8513 9564.9 36
//