ACCESSION: MSBNK-Eawag-EQ365653
RECORD_TITLE: Bromadiolone; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0fb9-7390000000-9e080c969ec4938e2455
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.9931 CHO3- 1 60.9931 -0.29
65.0397 C5H5- 1 65.0397 0.71
78.9189 Br- 1 78.9189 0.18
92.0263 C6H4O- 1 92.0268 -4.82
93.0346 C6H5O- 1 93.0346 0.02
101.0397 C8H5- 1 101.0397 -0.14
108.0216 C6H4O2- 1 108.0217 -0.26
115.0554 C9H7- 1 115.0553 0.23
117.0347 C8H5O- 1 117.0346 0.7
119.0502 C8H7O- 1 119.0502 -0.32
121.0295 C7H5O2- 1 121.0295 0.31
130.0424 C9H6O- 1 130.0424 -0.33
131.0504 C9H7O- 1 131.0502 0.85
133.0294 C8H5O2- 1 133.0295 -0.4
135.0452 C8H7O2- 1 135.0452 0.64
137.0244 C7H5O3- 1 137.0244 0.02
141.071 C11H9- 1 141.071 0.19
143.0501 C10H7O- 1 143.0502 -1.18
145.0295 C9H5O2- 1 145.0295 0.19
145.0659 C10H9O- 1 145.0659 0.42
147.0453 C9H7O2- 1 147.0452 1
153.0708 C12H9- 1 153.071 -0.94
159.0451 C10H7O2- 1 159.0452 -0.33
161.0245 C9H5O3- 1 161.0244 0.39
163.0402 C9H7O3- 1 163.0401 0.93
169.0659 C12H9O- 1 169.0659 0.01
173.0608 C11H9O2- 1 173.0608 0.04
179.0867 C14H11- 1 179.0866 0.54
181.066 C13H9O- 1 181.0659 0.56
187.04 C11H7O3- 1 187.0401 -0.2
191.0865 C15H11- 1 191.0866 -0.7
193.102 C15H13- 1 193.1023 -1.21
195.0815 C14H11O- 1 195.0815 -0.04
197.0608 C13H9O2- 1 197.0608 -0.27
199.0765 C13H11O2- 1 199.0765 0.39
205.0659 C15H9O- 1 205.0659 0.1
206.0737 C15H10O- 1 206.0737 0.03
207.0815 C15H11O- 1 207.0815 0.06
209.097 C15H13O- 1 209.0972 -0.81
219.0816 C16H11O- 1 219.0815 0.23
221.061 C15H9O2- 1 221.0608 1.07
221.0973 C16H13O- 1 221.0972 0.28
222.0687 C15H10O2- 1 222.0686 0.46
223.0766 C15H11O2- 1 223.0765 0.48
225.0559 C14H9O3- 1 225.0557 0.81
231.0818 C17H11O- 1 231.0815 1
237.0922 C16H13O2- 1 237.0921 0.37
247.0763 C17H11O2- 1 247.0765 -0.7
249.0556 C16H9O3- 1 249.0557 -0.63
249.0921 C17H13O2- 1 249.0921 -0.05
250.0637 C16H10O3- 1 250.0635 0.67
251.0714 C16H11O3- 1 251.0714 0.09
260.9921 C13H10BrO- 1 260.9921 0.38
263.0714 C17H11O3- 1 263.0714 0.16
265.087 C17H13O3- 1 265.087 -0.07
270.9765 C14H8BrO- 1 270.9764 0.37
272.9921 C14H10BrO- 1 272.9921 0.29
274.9719 C13H8BrO2- 1 274.9713 2.09
275.0716 C18H11O3- 1 275.0714 0.7
300.9869 C15H10BrO2- 1 300.987 -0.35
349.0233 C20H14BrO- 1 349.0234 -0.26
361.0612 C22H18Br- 1 361.0597 4.19
363.0034 C20H12BrO2- 1 363.0026 2.3
363.0405 C21H16BrO- 1 363.039 4.21
375.0036 C21H12BrO2- 1 375.0026 2.71
375.0396 C22H16BrO- 1 375.039 1.7
377.0175 C21H14BrO2- 1 377.0183 -2.08
387.0389 C23H16BrO- 1 387.039 -0.34
405.0487 C23H18BrO2- 1 405.0496 -2.26
463.0707 C29H20BrO- 1 463.0703 0.78
479.0654 C29H20BrO2- 1 479.0652 0.45
489.0499 C30H18BrO2- 1 489.0496 0.66
507.0599 C30H20BrO3- 1 507.0601 -0.41
525.0706 C30H22BrO4- 1 525.0707 -0.16
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
60.9931 16489.4 8
65.0397 2582.4 1
78.9189 1886236 978
92.0263 2012.9 1
93.0346 802169 415
101.0397 2435 1
108.0216 5824.7 3
115.0554 7941 4
117.0347 120428.2 62
119.0502 10515.3 5
121.0295 22681.8 11
130.0424 20355.4 10
131.0504 5260.8 2
133.0294 8341.9 4
135.0452 96238.9 49
137.0244 260446 135
141.071 37013.1 19
143.0501 25130 13
145.0295 12672.6 6
145.0659 14325.5 7
147.0453 16230.4 8
153.0708 11674.3 6
159.0451 2232.8 1
161.0245 197876.2 102
163.0402 2505.3 1
169.0659 11736.2 6
173.0608 21647 11
179.0867 11400 5
181.066 60408.2 31
187.04 50455.9 26
191.0865 6306.4 3
193.102 2372.1 1
195.0815 53975.5 27
197.0608 38946.9 20
199.0765 56468.7 29
205.0659 5954.3 3
206.0737 87072.4 45
207.0815 106943.1 55
209.097 2544.2 1
219.0816 127745.4 66
221.061 15997.1 8
221.0973 177878.1 92
222.0687 29874.9 15
223.0766 110399.5 57
225.0559 22105.3 11
231.0818 2579.1 1
237.0922 128299.8 66
247.0763 28413.6 14
249.0556 5806.9 3
249.0921 21283.4 11
250.0637 1926612.2 999
251.0714 65459.8 33
260.9921 14461 7
263.0714 206431 107
265.087 41972.6 21
270.9765 6954.6 3
272.9921 262998.4 136
274.9719 2987.5 1
275.0716 35852.1 18
300.9869 2137.1 1
349.0233 17638.8 9
361.0612 2114.4 1
363.0034 2942.1 1
363.0405 1982.3 1
375.0036 6241.7 3
375.0396 6833.6 3
377.0175 8374.7 4
387.0389 87467.7 45
405.0487 2012.4 1
463.0707 33240.3 17
479.0654 6119.4 3
489.0499 21439.3 11
507.0599 21356.2 11
525.0706 250465.7 129
//
