ACCESSION: MSBNK-Eawag-EQ01094613
RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-05r3-1960000000-35f22a59430aa6698f4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0334 C4H5O+ 1 69.0335 -1.49
  79.0542 C6H7+ 1 79.0542 -0.46
  91.0542 C7H7+ 1 91.0542 -0.32
  95.0492 C6H7O+ 1 95.0491 1.02
  103.0541 C8H7+ 1 103.0542 -1.08
  107.0491 C7H7O+ 1 107.0491 -0.71
  115.0541 C9H7+ 1 115.0542 -1.12
  117.0699 C9H9+ 1 117.0699 0.05
  121.0284 C7H5O2+ 1 121.0284 -0.42
  128.0621 C10H8+ 1 128.0621 0.42
  129.0696 C10H9+ 1 129.0699 -1.81
  141.0701 C11H9+ 1 141.0699 1.77
  143.0491 C10H7O+ 1 143.0491 -0.51
  143.0857 C11H11+ 1 143.0855 1.14
  163.0389 C9H7O3+ 1 163.039 -0.63
  165.0698 C13H9+ 1 165.0699 -0.39
  168.9645 C7H6Br+ 1 168.9647 -1.34
  171.0807 C12H11O+ 1 171.0804 1.56
  175.0389 C10H7O3+ 1 175.039 -0.33
  178.0776 C14H10+ 1 178.0777 -0.37
  179.0855 C14H11+ 1 179.0855 -0.36
  189.0543 C11H9O3+ 1 189.0546 -1.79
  215.0856 C17H11+ 1 215.0855 0.35
  220.0882 C16H12O+ 1 220.0883 -0.11
  239.0865 C19H11+ 1 239.0855 4.13
  240.0934 C19H12+ 1 240.0934 0
  241.1011 C19H13+ 1 241.1012 -0.23
  242.9802 C13H8Br+ 1 242.9804 -0.6
  244.9965 C13H10Br+ 1 244.996 1.87
  254.1087 C20H14+ 1 254.109 -1.13
  255.1168 C20H15+ 1 255.1168 -0.09
  256.1245 C20H16+ 1 256.1247 -0.55
  256.9962 C14H10Br+ 1 256.996 0.69
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  69.0334 45500.2 11
  79.0542 153489 37
  91.0542 1135575.6 278
  95.0492 90123.9 22
  103.0541 219143.5 53
  107.0491 592587.7 145
  115.0541 39196.9 9
  117.0699 92174.7 22
  121.0284 420692.8 103
  128.0621 124544.6 30
  129.0696 207578.8 50
  141.0701 124825.1 30
  143.0491 55051 13
  143.0857 33191.9 8
  163.0389 61043.6 14
  165.0698 3174486.8 778
  168.9645 58819.2 14
  171.0807 86119.1 21
  175.0389 1477662.4 362
  178.0776 4073323.5 999
  179.0855 662325.2 162
  189.0543 347098.1 85
  215.0856 101857.4 24
  220.0882 43392.9 10
  239.0865 90315.6 22
  240.0934 216059.7 52
  241.1011 1242015.2 304
  242.9802 808117.3 198
  244.9965 195133.3 47
  254.1087 78076 19
  255.1168 2038997.4 500
  256.1245 2989708 733
  256.9962 123961.7 30
//