ACCESSION: MSBNK-Eawag-EQ01094618
RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-0v00-3930000000-afa287342ca59ea3c5f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0229 C5H3+ 1 63.0229 0.36
65.0386 C5H5+ 1 65.0386 0.01
75.0229 C6H3+ 1 75.0229 -0.43
76.0309 C6H4+ 1 76.0308 2.05
77.0386 C6H5+ 1 77.0386 0.2
78.0463 C6H6+ 1 78.0464 -1.6
89.0385 C7H5+ 1 89.0386 -0.94
91.0543 C7H7+ 1 91.0542 0.52
94.0413 C6H6O+ 1 94.0413 -0.64
95.0492 C6H7O+ 1 95.0491 0.38
102.0464 C8H6+ 1 102.0464 0.23
115.0542 C9H7+ 1 115.0542 -0.39
126.0465 C10H6+ 1 126.0464 0.87
127.0542 C10H7+ 1 127.0542 -0.5
128.062 C10H8+ 1 128.0621 -0.65
139.0541 C11H7+ 1 139.0542 -0.66
150.0465 C12H6+ 1 150.0464 0.68
151.0543 C12H7+ 1 151.0542 0.48
152.0621 C12H8+ 1 152.0621 0.39
153.0697 C12H9+ 1 153.0699 -1.29
163.0542 C13H7+ 1 163.0542 -0.24
164.062 C13H8+ 1 164.0621 -0.22
165.0699 C13H9+ 1 165.0699 0.07
168.0573 C12H8O+ 1 168.057 2.17
169.0648 C12H9O+ 1 169.0648 0.1
176.062 C14H8+ 1 176.0621 -0.3
177.0701 C14H9+ 1 177.0699 1.26
178.0776 C14H10+ 1 178.0777 -0.71
200.0621 C16H8+ 1 200.0621 0.41
202.0777 C16H10+ 1 202.0777 0.19
213.0704 C17H9+ 1 213.0699 2.27
226.0773 C18H10+ 1 226.0777 -1.79
237.0696 C19H9+ 1 237.0699 -1.15
238.0779 C19H10+ 1 238.0777 0.67
239.0856 C19H11+ 1 239.0855 0.17
250.0774 C20H10+ 1 250.0777 -1.4
252.0934 C20H12+ 1 252.0934 0.04
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
63.0229 211535.4 196
65.0386 912782.8 849
75.0229 85415.1 79
76.0309 96341.3 89
77.0386 366223 340
78.0463 116194.7 108
89.0385 336521.3 313
91.0543 250164.9 232
94.0413 24880.1 23
95.0492 402175.2 374
102.0464 247395.5 230
115.0542 648183.4 603
126.0465 221953.1 206
127.0542 115443 107
128.062 287599.8 267
139.0541 395537.7 367
150.0465 638491.7 594
151.0543 263335 244
152.0621 956807.1 890
153.0697 79038 73
163.0542 704558.7 655
164.062 193701.2 180
165.0699 207112.8 192
168.0573 41474.3 38
169.0648 520070.3 483
176.062 1073793.9 999
177.0701 215818.7 200
178.0776 274843.2 255
200.0621 71731.7 66
202.0777 71625.4 66
213.0704 152328.4 141
226.0773 200289.8 186
237.0696 498268.5 463
238.0779 165778.3 154
239.0856 508701.9 473
250.0774 342342.2 318
252.0934 495686.7 461
//
