ACCESSION: MSBNK-Eawag-EQ01094662
RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00b9-9300040000-0b9652eed43778015fb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9189 Br- 1 78.9189 -0.15
  93.0346 C6H5O- 1 93.0346 0.1
  117.0348 C8H5O- 1 117.0346 1.88
  119.05 C8H7O- 1 119.0502 -2.22
  135.0452 C8H7O2- 1 135.0452 0.13
  143.0502 C10H7O- 1 143.0502 -0.23
  161.0244 C9H5O3- 1 161.0244 0.16
  187.04 C11H7O3- 1 187.0401 -0.25
  217.0667 C16H9O- 1 217.0659 3.81
  219.0817 C16H11O- 1 219.0815 0.87
  232.0896 C17H12O- 1 232.0894 0.87
  245.0613 C17H9O2- 1 245.0608 2.09
  371.0447 C23H16Br- 1 371.0441 1.63
  475.0712 C30H20BrO- 1 475.0703 1.87
  521.0758 C31H22BrO3- 1 521.0758 0.1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  78.9189 6119267 999
  93.0346 525629.8 85
  117.0348 57892.6 9
  119.05 79463.6 12
  135.0452 1805318.9 294
  143.0502 186333.2 30
  161.0244 126786.1 20
  187.04 634146.8 103
  217.0667 31757.4 5
  219.0817 370127.2 60
  232.0896 46048.9 7
  245.0613 37758 6
  371.0447 313122.1 51
  475.0712 100072.9 16
  521.0758 3544922.2 578
//