ACCESSION: MSBNK-Eawag-EQ01094664
RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]-
DATE: 2023.06.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10946

CH$NAME: Brodifacoum
CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₁H₂₃BrO₃
CH$EXACT_MASS: 522.0831
CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br
CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2
CH$LINK: CAS 13356-08-6
CH$LINK: CHEBI 81892
CH$LINK: KEGG C18694
CH$LINK: PUBCHEM CID:54680676
CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10444663

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553
AC$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 16.514 min

MS$FOCUSED_ION: BASE_PEAK 521.0756
MS$FOCUSED_ION: PRECURSOR_M/Z 521.0758
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 3.11.0.1

PK$SPLASH: splash10-004i-9100000000-4a6de8665d16428d87bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0139 C2H3O2- 1 59.0139 0.53
  78.9189 Br- 1 78.9189 0.05
  92.0269 C6H4O- 1 92.0268 1.03
  93.0346 C6H5O- 1 93.0346 0.18
  115.0553 C9H7- 1 115.0553 0.09
  117.0346 C8H5O- 1 117.0346 0.38
  119.0499 C8H7O- 1 119.0502 -2.92
  135.0452 C8H7O2- 1 135.0452 0.13
  143.0503 C10H7O- 1 143.0502 0.09
  161.0246 C9H5O3- 1 161.0244 1.3
  187.0397 C11H7O3- 1 187.0401 -1.72
  217.0663 C16H9O- 1 217.0659 2.12
  219.0817 C16H11O- 1 219.0815 0.8
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.0139 133301.8 16
  78.9189 7884267.5 999
  92.0269 46183.4 5
  93.0346 1603714.9 203
  115.0553 91273.6 11
  117.0346 228780 28
  119.0499 64744.5 8
  135.0452 540635 68
  143.0503 916615.6 116
  161.0246 45991.6 5
  187.0397 116164 14
  217.0663 46675.7 5
  219.0817 176534.8 22
//