ACCESSION: MSBNK-Eawag-EQ01094611
RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 30%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-555
AC$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 16.530 min

MS$FOCUSED_ION: BASE_PEAK 523.0906
MS$FOCUSED_ION: PRECURSOR_M/Z 523.0903
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$SPLASH: splash10-000i-0539000000-6ef07259116e8b05ad65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.35
  117.0697 C9H9+ 1 117.0699 -1.32
  129.0703 C10H9+ 1 129.0699 2.92
  163.0389 C9H7O3+ 1 163.039 -0.72
  165.0699 C13H9+ 1 165.0699 0.07
  175.039 C10H7O3+ 1 175.039 0.29
  178.0777 C14H10+ 1 178.0777 0.23
  179.0858 C14H11+ 1 179.0855 1.6
  189.0545 C11H9O3+ 1 189.0546 -0.42
  242.9811 C13H8Br+ 1 242.9804 2.86
  244.9952 C13H10Br+ 1 244.996 -3.48
  256.1247 C20H16+ 1 256.1247 0.16
  256.9965 C14H10Br+ 1 256.996 1.87
  291.1017 C19H15O3+ 1 291.1016 0.41
  335.0431 C20H16Br+ 1 335.043 0.34
  361.0602 C22H18Br+ 1 361.0586 4.4
  419.0281 C23H16BrO3+ 1 419.0277 0.79
  523.0908 C31H24BrO3+ 1 523.0903 0.93
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.0543 141092.6 13
  117.0697 93456.7 8
  129.0703 93881.1 8
  163.0389 158447.3 14
  165.0699 765236.2 71
  175.039 1601001.2 149
  178.0777 2546312.2 237
  179.0858 77563.5 7
  189.0545 1348396.2 125
  242.9811 212513 19
  244.9952 136242.2 12
  256.1247 1790284.4 166
  256.9965 242647.3 22
  291.1017 1288094.6 120
  335.0431 10715148 999
  361.0602 46972.7 4
  419.0281 225054.8 20
  523.0908 651744.8 60
//