ACCESSION: MSBNK-Eawag-EQ01094617
RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0gdr-3930000000-54ae4ff6373d1cb58add
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.023 C5H3+ 1 63.0229 0.42
  65.0386 C5H5+ 1 65.0386 0.13
  76.0307 C6H4+ 1 76.0308 -0.96
  77.0385 C6H5+ 1 77.0386 -0.39
  78.0466 C6H6+ 1 78.0464 2.7
  79.0542 C6H7+ 1 79.0542 0.22
  89.0386 C7H5+ 1 89.0386 0.51
  90.0463 C7H6+ 1 90.0464 -1.06
  91.0542 C7H7+ 1 91.0542 -0.49
  93.0337 C6H5O+ 1 93.0335 2.09
  95.0492 C6H7O+ 1 95.0491 0.7
  102.0468 C8H6+ 1 102.0464 3.44
  103.0541 C8H7+ 1 103.0542 -0.78
  115.0543 C9H7+ 1 115.0542 0.34
  121.0288 C7H5O2+ 1 121.0284 3.36
  126.0462 C10H6+ 1 126.0464 -1.73
  127.0547 C10H7+ 1 127.0542 3.77
  128.0621 C10H8+ 1 128.0621 0.42
  139.0543 C11H7+ 1 139.0542 0.88
  150.0462 C12H6+ 1 150.0464 -1.05
  151.0542 C12H7+ 1 151.0542 -0.02
  152.0621 C12H8+ 1 152.0621 0.19
  153.0699 C12H9+ 1 153.0699 0.4
  154.0778 C12H10+ 1 154.0777 0.81
  163.0542 C13H7+ 1 163.0542 0.04
  164.0622 C13H8+ 1 164.0621 0.62
  165.0699 C13H9+ 1 165.0699 0.25
  168.0569 C12H8O+ 1 168.057 -0.19
  169.0647 C12H9O+ 1 169.0648 -0.35
  176.0621 C14H8+ 1 176.0621 0.22
  177.07 C14H9+ 1 177.0699 0.48
  178.0778 C14H10+ 1 178.0777 0.4
  189.0697 C15H9+ 1 189.0699 -0.97
  202.0777 C16H10+ 1 202.0777 -0.11
  215.0857 C17H11+ 1 215.0855 0.92
  226.0776 C18H10+ 1 226.0777 -0.44
  227.0858 C18H11+ 1 227.0855 1.25
  228.0931 C18H12+ 1 228.0934 -1.14
  237.0703 C19H9+ 1 237.0699 1.87
  238.0781 C19H10+ 1 238.0777 1.82
  239.0856 C19H11+ 1 239.0855 0.17
  250.0784 C20H10+ 1 250.0777 2.87
  251.0859 C20H11+ 1 251.0855 1.36
  252.0933 C20H12+ 1 252.0934 -0.27
  253.1004 C20H13+ 1 253.1012 -3.02
  254.11 C20H14+ 1 254.109 3.97
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  63.023 85092.7 53
  65.0386 1040821.6 650
  76.0307 26298 16
  77.0385 568693.6 355
  78.0466 42514.1 26
  79.0542 70501.5 44
  89.0386 148302.3 92
  90.0463 32698.9 20
  91.0542 603935.9 377
  93.0337 36278.4 22
  95.0492 480751.7 300
  102.0468 134183.3 83
  103.0541 85128.9 53
  115.0543 654855.8 409
  121.0288 59625.2 37
  126.0462 91549.3 57
  127.0547 107723.2 67
  128.0621 479863.8 299
  139.0543 384892.5 240
  150.0462 173541.3 108
  151.0542 285566.7 178
  152.0621 1245001.2 778
  153.0699 268795.5 167
  154.0778 43936.9 27
  163.0542 609552.7 380
  164.0622 417147.9 260
  165.0699 886065.1 553
  168.0569 51909.8 32
  169.0647 394732.6 246
  176.0621 1271956.6 794
  177.07 410831 256
  178.0778 1015338.4 634
  189.0697 182518.7 114
  202.0777 157386.1 98
  215.0857 141434.4 88
  226.0776 200574.4 125
  227.0858 40098.3 25
  228.0931 51616.8 32
  237.0703 128245.8 80
  238.0781 140805.6 87
  239.0856 1598561.9 999
  250.0784 90067.8 56
  251.0859 31821.8 19
  252.0933 905669.9 565
  253.1004 186936.2 116
  254.11 71823.5 44
//