ACCESSION: MSBNK-Eawag-EQ365652
RECORD_TITLE: Bromadiolone; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-004i-1010090000-3cb959b88541af36debb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.9931 CHO3- 1 60.9931 -0.45
  78.9189 Br- 1 78.9189 0.05
  93.0346 C6H5O- 1 93.0346 -0.2
  117.0346 C8H5O- 1 117.0346 0.44
  121.0294 C7H5O2- 1 121.0295 -0.6
  135.0451 C8H7O2- 1 135.0452 -0.17
  137.0244 C7H5O3- 1 137.0244 -0.13
  145.0296 C9H5O2- 1 145.0295 0.46
  153.0711 C12H9- 1 153.071 0.95
  161.0245 C9H5O3- 1 161.0244 0.39
  169.066 C12H9O- 1 169.0659 0.48
  181.0661 C13H9O- 1 181.0659 0.95
  187.04 C11H7O3- 1 187.0401 -0.36
  197.0608 C13H9O2- 1 197.0608 0.03
  199.0765 C13H11O2- 1 199.0765 0.24
  207.0817 C15H11O- 1 207.0815 0.92
  219.0816 C16H11O- 1 219.0815 0.23
  221.0971 C16H13O- 1 221.0972 -0.27
  223.0764 C15H11O2- 1 223.0765 -0.01
  225.056 C14H9O3- 1 225.0557 1.43
  237.0921 C16H13O2- 1 237.0921 0.03
  247.0763 C17H11O2- 1 247.0765 -0.62
  249.0919 C17H13O2- 1 249.0921 -0.78
  250.0636 C16H10O3- 1 250.0635 0.23
  251.0713 C16H11O3- 1 251.0714 -0.35
  260.992 C13H10BrO- 1 260.9921 -0.08
  263.0715 C17H11O3- 1 263.0714 0.39
  265.087 C17H13O3- 1 265.087 -0.18
  272.9922 C14H10BrO- 1 272.9921 0.62
  274.9713 C13H8BrO2- 1 274.9713 -0.13
  275.0714 C18H11O3- 1 275.0714 0.04
  349.0232 C20H14BrO- 1 349.0234 -0.43
  361.0599 C22H18Br- 1 361.0597 0.48
  363.0024 C20H12BrO2- 1 363.0026 -0.54
  375.0384 C22H16BrO- 1 375.039 -1.71
  387.0392 C23H16BrO- 1 387.039 0.39
  405.0491 C23H18BrO2- 1 405.0496 -1.05
  463.0703 C29H20BrO- 1 463.0703 0.06
  479.0651 C29H20BrO2- 1 479.0652 -0.26
  489.0503 C30H18BrO2- 1 489.0496 1.46
  507.0599 C30H20BrO3- 1 507.0601 -0.41
  525.0708 C30H22BrO4- 1 525.0707 0.3
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  60.9931 6635.2 1
  78.9189 417327.4 74
  93.0346 261410.1 46
  117.0346 11448.6 2
  121.0294 15715.8 2
  135.0451 30969 5
  137.0244 248391.9 44
  145.0296 8848.9 1
  153.0711 8494 1
  161.0245 95106.5 17
  169.066 7655.7 1
  181.0661 23415.2 4
  187.04 5742.9 1
  197.0608 15979.3 2
  199.0765 22778 4
  207.0817 12143.3 2
  219.0816 5855.6 1
  221.0971 46979.9 8
  223.0764 82694.6 14
  225.056 8624.2 1
  237.0921 48580.7 8
  247.0763 5648.6 1
  249.0919 22036.8 3
  250.0636 541078.5 96
  251.0713 52861.1 9
  260.992 44831.4 8
  263.0715 31396.1 5
  265.087 47058.3 8
  272.9922 70385.4 12
  274.9713 7215.2 1
  275.0714 41928.2 7
  349.0232 8907.9 1
  361.0599 40502.7 7
  363.0024 7712 1
  375.0384 6391.5 1
  387.0392 40183.2 7
  405.0491 10314 1
  463.0703 75947.6 13
  479.0651 6982.8 1
  489.0503 21863.4 3
  507.0599 61474.5 11
  525.0708 5578509 999
//