ACCESSION: MSBNK-Eawag-EQ365655
RECORD_TITLE: Bromadiolone; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3656

CH$NAME: Bromadiolone
CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₀H₂₃BrO₄
CH$EXACT_MASS: 526.07797
CH$SMILES: C1=CC=C(C=C1)C(CC(C2=CC=C(C=C2)C3=CC=C(C=C3)Br)O)C4=C(C5=CC=CC=C5OC4=O)O
CH$IUPAC: InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2
CH$LINK: CAS 28772-56-7
CH$LINK: CHEBI 81855
CH$LINK: KEGG C18596
CH$LINK: PUBCHEM CID:54680085
CH$LINK: INCHIKEY OWNRRUFOJXFKCU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10606098
CH$LINK: COMPTOX DTXSID9032589

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 15.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 525.0704
MS$FOCUSED_ION: PRECURSOR_M/Z 525.0707
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 1.9.6

PK$SPLASH: splash10-004i-9200000000-c8ae357ffe4debdbbf92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0139 C2H3O2- 1 59.0139 0.12
  65.0397 C5H5- 1 65.0397 0.25
  67.019 C4H3O- 1 67.0189 1.22
  78.9189 Br- 1 78.9189 0.31
  93.0346 C6H5O- 1 93.0346 0.02
  95.0139 C5H3O2- 1 95.0139 0.18
  101.0397 C8H5- 1 101.0397 -0.14
  108.0217 C6H4O2- 1 108.0217 0.48
  115.0553 C9H7- 1 115.0553 0.14
  117.0347 C8H5O- 1 117.0346 0.61
  119.0502 C8H7O- 1 119.0502 -0.07
  121.0297 C7H5O2- 1 121.0295 1.63
  130.0423 C9H6O- 1 130.0424 -0.8
  131.0502 C9H7O- 1 131.0502 -0.29
  133.0294 C8H5O2- 1 133.0295 -0.85
  135.0453 C8H7O2- 1 135.0452 0.94
  137.0244 C7H5O3- 1 137.0244 0.09
  141.0711 C11H9- 1 141.071 0.61
  143.0502 C10H7O- 1 143.0502 -0.2
  145.0298 C9H5O2- 1 145.0295 2.19
  145.0661 C10H9O- 1 145.0659 1.25
  147.0453 C9H7O2- 1 147.0452 1.07
  159.0454 C10H7O2- 1 159.0452 1.3
  161.0245 C9H5O3- 1 161.0244 0.64
  178.0788 C14H10- 1 178.0788 -0.05
  179.0869 C14H11- 1 179.0866 1.71
  187.0401 C11H7O3- 1 187.0401 0.23
  191.0863 C15H11- 1 191.0866 -1.7
  193.0657 C14H9O- 1 193.0659 -1.03
  195.0816 C14H11O- 1 195.0815 0.11
  205.0659 C15H9O- 1 205.0659 0.01
  206.0736 C15H10O- 1 206.0737 -0.31
  207.0819 C15H11O- 1 207.0815 1.89
  217.0659 C16H9O- 1 217.0659 -0.13
  219.0815 C16H11O- 1 219.0815 -0.04
  221.0608 C15H9O2- 1 221.0608 0.17
  221.0976 C16H13O- 1 221.0972 1.86
  235.0766 C16H11O2- 1 235.0765 0.45
  249.056 C16H9O3- 1 249.0557 0.97
  250.0635 C16H10O3- 1 250.0635 -0.17
  263.0714 C17H11O3- 1 263.0714 0.16
  272.993 C14H10BrO- 1 272.9921 3.51
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  59.0139 5866 2
  65.0397 10907 5
  67.019 2357.8 1
  78.9189 1968967.6 999
  93.0346 611418.4 310
  95.0139 4629.3 2
  101.0397 56478.9 28
  108.0217 8897.9 4
  115.0553 18949.2 9
  117.0347 203728.5 103
  119.0502 5435.3 2
  121.0297 2329 1
  130.0423 9460.7 4
  131.0502 4684.1 2
  133.0294 2061 1
  135.0453 17720 8
  137.0244 14625.3 7
  141.0711 38504.5 19
  143.0502 131410.1 66
  145.0298 4564.2 2
  145.0661 2884.2 1
  147.0453 4124 2
  159.0454 2635.3 1
  161.0245 23409.8 11
  178.0788 13036.5 6
  179.0869 5518 2
  187.0401 22119.3 11
  191.0863 8991.2 4
  193.0657 25724.5 13
  195.0816 22012.2 11
  205.0659 14515.4 7
  206.0736 37096.2 18
  207.0819 11510.6 5
  217.0659 5591.3 2
  219.0815 124274.7 63
  221.0608 7759.7 3
  221.0976 2356.1 1
  235.0766 2024.9 1
  249.056 10587.9 5
  250.0635 17033.6 8
  263.0714 40251.5 20
  272.993 1992 1
//