ACCESSION: MSBNK-Eawag-EQ01094615
RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2023.06.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10946
CH$NAME: Brodifacoum
CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C31H23BrO3
CH$EXACT_MASS: 522.0831
CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br
CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2
CH$LINK: CAS
13356-08-6
CH$LINK: CHEBI
81892
CH$LINK: KEGG
C18694
CH$LINK: PUBCHEM
CID:54680676
CH$LINK: INCHIKEY
VEUZZDOCACZPRY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10444663
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-555
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 16.530 min
MS$FOCUSED_ION: BASE_PEAK 523.0906
MS$FOCUSED_ION: PRECURSOR_M/Z 523.0903
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 3.11.0.1
PK$SPLASH: splash10-00ou-2960000000-4a987256067305709412
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.7
69.0333 C4H5O+ 1 69.0335 -2.93
77.0385 C6H5+ 1 77.0386 -0.99
79.0542 C6H7+ 1 79.0542 0.22
91.0542 C7H7+ 1 91.0542 -0.07
93.0333 C6H5O+ 1 93.0335 -2.34
95.0491 C6H7O+ 1 95.0491 -0.03
103.0542 C8H7+ 1 103.0542 -0.27
107.0491 C7H7O+ 1 107.0491 0.07
115.0543 C9H7+ 1 115.0542 0.74
117.07 C9H9+ 1 117.0699 1.36
121.0285 C7H5O2+ 1 121.0284 0.97
128.062 C10H8+ 1 128.0621 -0.06
129.0698 C10H9+ 1 129.0699 -0.28
141.0703 C11H9+ 1 141.0699 3.28
152.0621 C12H8+ 1 152.0621 0.19
153.0696 C12H9+ 1 153.0699 -1.69
154.0776 C12H10+ 1 154.0777 -0.38
164.062 C13H8+ 1 164.0621 -0.59
165.0699 C13H9+ 1 165.0699 -0.12
168.9643 C7H6Br+ 1 168.9647 -2.33
175.0389 C10H7O3+ 1 175.039 -0.5
176.0625 C14H8+ 1 176.0621 2.47
177.0697 C14H9+ 1 177.0699 -1.24
178.0777 C14H10+ 1 178.0777 -0.02
179.0855 C14H11+ 1 179.0855 -0.19
191.0857 C15H11+ 1 191.0855 0.73
215.085 C17H11+ 1 215.0855 -2.34
226.0783 C18H10+ 1 226.0777 2.67
228.094 C18H12+ 1 228.0934 2.8
239.0856 C19H11+ 1 239.0855 0.17
240.0933 C19H12+ 1 240.0934 -0.19
241.1012 C19H13+ 1 241.1012 -0.11
242.9803 C13H8Br+ 1 242.9804 -0.22
244.9954 C13H10Br+ 1 244.996 -2.74
252.0933 C20H12+ 1 252.0934 -0.39
253.1012 C20H13+ 1 253.1012 0.17
254.1091 C20H14+ 1 254.109 0.31
255.1168 C20H15+ 1 255.1168 -0.09
256.124 C20H16+ 1 256.1247 -2.46
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
65.0385 187330.9 56
69.0333 38704.8 11
77.0385 206125.3 62
79.0542 594534.8 180
91.0542 1304733.5 395
93.0333 68553 20
95.0491 344888.9 104
103.0542 293984.3 89
107.0491 412970.5 125
115.0543 120188.9 36
117.07 38902.6 11
121.0285 563477.5 170
128.062 298314.2 90
129.0698 95676.1 28
141.0703 114526.6 34
152.0621 167322 50
153.0696 82240.3 24
154.0776 171327.2 51
164.062 186126.7 56
165.0699 2894846.8 876
168.9643 51151.9 15
175.0389 88535.3 26
176.0625 54012.4 16
177.0697 273697.6 82
178.0777 3299007.2 999
179.0855 639145.8 193
191.0857 82605 25
215.085 150686 45
226.0783 119017.6 36
228.094 81347.3 24
239.0856 1171624 354
240.0933 1089188 329
241.1012 1435963 434
242.9803 368024 111
244.9954 58701.6 17
252.0933 189632.3 57
253.1012 552226.2 167
254.1091 664531.4 201
255.1168 914647.4 276
256.124 39370.8 11
//
