ACCESSION: MSBNK-Eawag-EQ01094612
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-555
AC$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$SPLASH: splash10-056r-0950000000-cf9903263754b6f18ee0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.16
  103.0542 C8H7+ 1 103.0542 0.18
  107.0491 C7H7O+ 1 107.0491 -0.64
  117.0693 C9H9+ 1 117.0699 -4.58
  121.0282 C7H5O2+ 1 121.0284 -1.3
  129.0699 C10H9+ 1 129.0699 0.31
  143.0489 C10H7O+ 1 143.0491 -2
  163.0392 C9H7O3+ 1 163.039 1.71
  165.0699 C13H9+ 1 165.0699 0.16
  168.9647 C7H6Br+ 1 168.9647 0.02
  171.0804 C12H11O+ 1 171.0804 -0.31
  175.039 C10H7O3+ 1 175.039 0.29
  178.0777 C14H10+ 1 178.0777 0.15
  179.0852 C14H11+ 1 179.0855 -2.06
  189.0546 C11H9O3+ 1 189.0546 0.15
  228.0937 C18H12+ 1 228.0934 1.33
  241.1009 C19H13+ 1 241.1012 -0.99
  242.9806 C13H8Br+ 1 242.9804 0.78
  244.9962 C13H10Br+ 1 244.996 0.75
  255.1169 C20H15+ 1 255.1168 0.2
  256.1247 C20H16+ 1 256.1247 0.04
  256.9957 C14H10Br+ 1 256.996 -1.33
  335.0431 C20H16Br+ 1 335.043 0.34
  419.0266 C23H16BrO3+ 1 419.0277 -2.71
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  91.0542 611225.6 118
  103.0542 80603.4 15
  107.0491 142555 27
  117.0693 92270.2 17
  121.0282 133042 25
  129.0699 183720.6 35
  143.0489 39203.9 7
  163.0392 132249.8 25
  165.0699 2654171.8 514
  168.9647 59008.5 11
  171.0804 118337.8 22
  175.039 2197665 425
  178.0777 5157414.5 999
  179.0852 246222.3 47
  189.0546 795298.7 154
  228.0937 21222.4 4
  241.1009 279643.1 54
  242.9806 797766.2 154
  244.9962 181867.6 35
  255.1169 451769.8 87
  256.1247 5092364 986
  256.9957 218311 42
  335.0431 944165.1 182
  419.0266 36206.9 7
//