ACCESSION: MSBNK-Eawag-EQ365656
RECORD_TITLE: Bromadiolone; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-004i-9100000000-d943059c00641dd199b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0397 C5H5- 1 65.0397 0.1
67.0189 C4H3O- 1 67.0189 -1.02
78.9189 Br- 1 78.9189 0.31
93.0346 C6H5O- 1 93.0346 0.02
95.0139 C5H3O2- 1 95.0139 0.92
101.0396 C8H5- 1 101.0397 -0.23
108.0217 C6H4O2- 1 108.0217 -0.17
115.0554 C9H7- 1 115.0553 0.49
117.0346 C8H5O- 1 117.0346 0.44
130.0422 C9H6O- 1 130.0424 -1.41
135.0453 C8H7O2- 1 135.0452 0.72
141.071 C11H9- 1 141.071 0.04
143.0503 C10H7O- 1 143.0502 0.15
145.0296 C9H5O2- 1 145.0295 0.88
161.0245 C9H5O3- 1 161.0244 0.64
165.0707 C13H9- 1 165.071 -1.66
178.0789 C14H10- 1 178.0788 0.4
187.0396 C11H7O3- 1 187.0401 -2.23
191.0864 C15H11- 1 191.0866 -1.38
193.0656 C14H9O- 1 193.0659 -1.29
195.0813 C14H11O- 1 195.0815 -1.07
205.0657 C15H9O- 1 205.0659 -1.16
206.0736 C15H10O- 1 206.0737 -0.45
217.0659 C16H9O- 1 217.0659 0.1
219.0816 C16H11O- 1 219.0815 0.19
249.0555 C16H9O3- 1 249.0557 -0.91
263.0715 C17H11O3- 1 263.0714 0.39
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
65.0397 32091.1 15
67.0189 6566.2 3
78.9189 2009872.8 999
93.0346 494412.3 245
95.0139 4526.5 2
101.0396 65331.5 32
108.0217 6369.8 3
115.0554 33377 16
117.0346 159851.4 79
130.0422 2541.4 1
135.0453 5130.2 2
141.071 20598.8 10
143.0503 128657.5 63
145.0296 2262.7 1
161.0245 2790 1
165.0707 2174.3 1
178.0789 2599.8 1
187.0396 2586.8 1
191.0864 6406 3
193.0656 17865.5 8
195.0813 5798.4 2
205.0657 6126.8 3
206.0736 4750.6 2
217.0659 5774.7 2
219.0816 46365.3 23
249.0555 6660.7 3
263.0715 6534.4 3
//
