ACCESSION: MSBNK-Eawag-EQ01094616
RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0fvr-3940000000-7d62325366c36b5195b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.34
  77.0386 C6H5+ 1 77.0386 -0.2
  79.0541 C6H7+ 1 79.0542 -1.14
  89.0386 C7H5+ 1 89.0386 -0.09
  90.0463 C7H6+ 1 90.0464 -0.72
  91.0542 C7H7+ 1 91.0542 -0.49
  93.0334 C6H5O+ 1 93.0335 -0.86
  95.0492 C6H7O+ 1 95.0491 0.22
  102.0466 C8H6+ 1 102.0464 1.57
  103.0542 C8H7+ 1 103.0542 0.18
  107.0494 C7H7O+ 1 107.0491 2.5
  111.044 C6H7O2+ 1 111.0441 -0.86
  115.0543 C9H7+ 1 115.0542 0.74
  121.0284 C7H5O2+ 1 121.0284 -0.04
  127.0542 C10H7+ 1 127.0542 -0.02
  128.062 C10H8+ 1 128.0621 -0.3
  139.0539 C11H7+ 1 139.0542 -2.3
  141.0697 C11H9+ 1 141.0699 -0.94
  151.0546 C12H7+ 1 151.0542 2.6
  152.0621 C12H8+ 1 152.0621 -0.01
  153.0698 C12H9+ 1 153.0699 -0.19
  154.0777 C12H10+ 1 154.0777 -0.18
  163.0542 C13H7+ 1 163.0542 -0.24
  164.0619 C13H8+ 1 164.0621 -1.15
  165.0698 C13H9+ 1 165.0699 -0.58
  168.0574 C12H8O+ 1 168.057 2.35
  169.0644 C12H9O+ 1 169.0648 -2.25
  176.062 C14H8+ 1 176.0621 -0.04
  177.0699 C14H9+ 1 177.0699 -0.12
  178.0777 C14H10+ 1 178.0777 -0.11
  179.0854 C14H11+ 1 179.0855 -0.87
  189.0701 C15H9+ 1 189.0699 1.05
  202.0779 C16H10+ 1 202.0777 1.1
  215.0858 C17H11+ 1 215.0855 1.06
  226.0778 C18H10+ 1 226.0777 0.3
  227.085 C18H11+ 1 227.0855 -2.37
  228.0928 C18H12+ 1 228.0934 -2.62
  239.0854 C19H11+ 1 239.0855 -0.46
  240.0935 C19H12+ 1 240.0934 0.64
  241.1014 C19H13+ 1 241.1012 0.78
  252.0933 C20H12+ 1 252.0934 -0.39
  253.1011 C20H13+ 1 253.1012 -0.13
  254.1087 C20H14+ 1 254.109 -1.01
  255.1169 C20H15+ 1 255.1168 0.26
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  65.0386 840673.8 372
  77.0386 527844.1 234
  79.0541 273344.7 121
  89.0386 39715 17
  90.0463 45758.5 20
  91.0542 1053375.8 467
  93.0334 83674.7 37
  95.0492 505687.8 224
  102.0466 75548.5 33
  103.0542 174332.2 77
  107.0494 52846.1 23
  111.044 43927.7 19
  115.0543 350330 155
  121.0284 288798.4 128
  127.0542 50980.8 22
  128.062 434268.6 192
  139.0539 97822.4 43
  141.0697 62611 27
  151.0546 78335.1 34
  152.0621 856030.9 379
  153.0698 372102.1 164
  154.0777 151274.2 67
  163.0542 256291 113
  164.0619 392648.6 174
  165.0698 2003311.8 888
  168.0574 53454.1 23
  169.0644 129831 57
  176.062 789287.2 349
  177.0699 682633.1 302
  178.0777 2253135.5 999
  179.0854 137395.9 60
  189.0701 71218.2 31
  202.0779 133942.6 59
  215.0858 246274.3 109
  226.0778 220914.3 97
  227.085 33192.3 14
  228.0928 121919.7 54
  239.0854 2108624.5 934
  240.0935 320665.3 142
  241.1014 478441.2 212
  252.0933 623472.1 276
  253.1011 575701.7 255
  254.1087 511274 226
  255.1169 40065 17
//