ACCESSION: MSBNK-Eawag-EQ365654
RECORD_TITLE: Bromadiolone; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-004i-9230000000-0ad9a01900293d9034a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -1.07
  60.9931 CHO3- 1 60.9931 0.21
  65.0397 C5H5- 1 65.0397 0.4
  78.9189 Br- 1 78.9189 0.31
  92.0267 C6H4O- 1 92.0268 -0.47
  93.0346 C6H5O- 1 93.0346 0.02
  95.0139 C5H3O2- 1 95.0139 0.07
  101.0397 C8H5- 1 101.0397 0.26
  108.0217 C6H4O2- 1 108.0217 0.57
  115.0554 C9H7- 1 115.0553 0.66
  117.0346 C8H5O- 1 117.0346 0.44
  119.0503 C8H7O- 1 119.0502 0.69
  121.0297 C7H5O2- 1 121.0295 1.55
  130.0424 C9H6O- 1 130.0424 -0.33
  131.0502 C9H7O- 1 131.0502 -0.29
  133.0296 C8H5O2- 1 133.0295 0.43
  135.0452 C8H7O2- 1 135.0452 0.64
  137.0244 C7H5O3- 1 137.0244 -0.13
  141.071 C11H9- 1 141.071 0.33
  143.0503 C10H7O- 1 143.0502 0.15
  145.0296 C9H5O2- 1 145.0295 0.6
  145.0658 C10H9O- 1 145.0659 -0.61
  147.0455 C9H7O2- 1 147.0452 2.29
  159.0451 C10H7O2- 1 159.0452 -0.52
  161.0245 C9H5O3- 1 161.0244 0.26
  173.0607 C11H9O2- 1 173.0608 -0.88
  178.0788 C14H10- 1 178.0788 0.06
  179.0866 C14H11- 1 179.0866 -0.08
  181.066 C13H9O- 1 181.0659 0.89
  187.0401 C11H7O3- 1 187.0401 -0.09
  191.0867 C15H11- 1 191.0866 0.56
  193.0657 C14H9O- 1 193.0659 -1.08
  193.1022 C15H13- 1 193.1023 -0.54
  195.0815 C14H11O- 1 195.0815 -0.1
  197.0608 C13H9O2- 1 197.0608 -0.17
  199.0765 C13H11O2- 1 199.0765 0.39
  205.066 C15H9O- 1 205.0659 0.5
  206.0737 C15H10O- 1 206.0737 -0.11
  207.0815 C15H11O- 1 207.0815 -0.19
  209.0974 C15H13O- 1 209.0972 0.82
  217.0658 C16H9O- 1 217.0659 -0.41
  219.0815 C16H11O- 1 219.0815 -0.04
  221.0612 C15H9O2- 1 221.0608 1.89
  221.0973 C16H13O- 1 221.0972 0.41
  222.0687 C15H10O2- 1 222.0686 0.28
  223.0765 C15H11O2- 1 223.0765 0.25
  235.0767 C16H11O2- 1 235.0765 0.92
  237.0923 C16H13O2- 1 237.0921 0.96
  247.0763 C17H11O2- 1 247.0765 -0.7
  249.0557 C16H9O3- 1 249.0557 -0.15
  250.0636 C16H10O3- 1 250.0635 0.19
  251.0713 C16H11O3- 1 251.0714 -0.23
  263.0713 C17H11O3- 1 263.0714 -0.07
  265.0869 C17H13O3- 1 265.087 -0.41
  270.9769 C14H8BrO- 1 270.9764 1.95
  272.9922 C14H10BrO- 1 272.9921 0.62
  387.0394 C23H16BrO- 1 387.039 1.01
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  59.0138 2340.2 1
  60.9931 2947 1
  65.0397 5831 3
  78.9189 1937258.9 999
  92.0267 2853.2 1
  93.0346 736149 379
  95.0139 4972.4 2
  101.0397 24386.4 12
  108.0217 8983.6 4
  115.0554 15564.4 8
  117.0346 195532.5 100
  119.0503 9973.8 5
  121.0297 8616.1 4
  130.0424 28321.1 14
  131.0502 6289.3 3
  133.0296 7769.8 4
  135.0452 42979.8 22
  137.0244 67199.4 34
  141.071 52179.9 26
  143.0503 67978.9 35
  145.0296 5527.7 2
  145.0658 10870.4 5
  147.0455 4857.8 2
  159.0451 6715.8 3
  161.0245 81630.1 42
  173.0607 2388.6 1
  178.0788 14010.1 7
  179.0866 18638.6 9
  181.066 7537 3
  187.0401 60788.9 31
  191.0867 8767.4 4
  193.0657 15042.3 7
  193.1022 1997.1 1
  195.0815 57058.2 29
  197.0608 8196.4 4
  199.0765 9066.4 4
  205.066 15713.1 8
  206.0737 124136.9 64
  207.0815 65540.8 33
  209.0974 6706.5 3
  217.0658 4488.7 2
  219.0815 188830.7 97
  221.0612 10551.2 5
  221.0973 51874.6 26
  222.0687 19193.7 9
  223.0765 25483.8 13
  235.0767 2225.9 1
  237.0923 19156.4 9
  247.0763 10672.8 5
  249.0557 10141.7 5
  250.0636 344973.3 177
  251.0713 5365.9 2
  263.0713 158686.3 81
  265.0869 2259.2 1
  270.9769 2920.1 1
  272.9922 55249.7 28
  387.0394 5958.7 3
//