ACCESSION: MSBNK-Eawag-EQ01094108
RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 150%; 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 10941
CH$NAME: Difethialone
CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C31H23BrO2S
CH$EXACT_MASS: 538.0602
CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br
CH$IUPAC: InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2
CH$LINK: CAS
104653-34-1
CH$LINK: CHEBI
81893
CH$LINK: PUBCHEM
CID:91771
CH$LINK: INCHIKEY
VSVAQRUUFVBBFS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82868
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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.282 min
MS$FOCUSED_ION: BASE_PEAK 541.0654
MS$FOCUSED_ION: PRECURSOR_M/Z 539.0675
MS$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: splash10-0gdi-3930000000-b2fe63d7f273fa61a9e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0231 C5H3+ 1 63.0229 1.99
65.0386 C5H5+ 1 65.0386 -0.34
68.9794 C3HS+ 1 68.9793 0.13
77.0386 C6H5+ 1 77.0386 -0.2
78.0463 C6H6+ 1 78.0464 -1.41
89.0384 C7H5+ 1 89.0386 -1.8
90.0463 C7H6+ 1 90.0464 -0.89
91.0542 C7H7+ 1 91.0542 -0.49
95.0493 C6H7O+ 1 95.0491 1.26
102.0462 C8H6+ 1 102.0464 -2.09
108.0029 C6H4S+ 1 108.0028 0.43
109.0107 C6H5S+ 1 109.0106 0.24
115.0542 C9H7+ 1 115.0542 0.08
126.0462 C10H6+ 1 126.0464 -1.31
127.0542 C10H7+ 1 127.0542 0.1
128.062 C10H8+ 1 128.0621 -0.18
134.0185 C8H6S+ 1 134.0185 -0.07
139.0543 C11H7+ 1 139.0542 0.44
147.0264 C9H7S+ 1 147.0263 0.65
150.0464 C12H6+ 1 150.0464 0.06
151.0542 C12H7+ 1 151.0542 -0.12
152.0621 C12H8+ 1 152.0621 0.29
153.0698 C12H9+ 1 153.0699 -0.69
163.0542 C13H7+ 1 163.0542 -0.33
164.0622 C13H8+ 1 164.0621 0.8
165.0699 C13H9+ 1 165.0699 0.35
168.0573 C12H8O+ 1 168.057 2.26
169.0648 C12H9O+ 1 169.0648 0.1
176.062 C14H8+ 1 176.0621 -0.21
177.0701 C14H9+ 1 177.0699 1.43
178.0777 C14H10+ 1 178.0777 -0.02
189.0698 C15H9+ 1 189.0699 -0.41
202.0778 C16H10+ 1 202.0777 0.49
215.0857 C17H11+ 1 215.0855 0.64
226.0773 C18H10+ 1 226.0777 -1.65
228.0931 C18H12+ 1 228.0934 -1.14
237.0702 C19H9+ 1 237.0699 1.42
239.0856 C19H11+ 1 239.0855 0.17
252.0934 C20H12+ 1 252.0934 0.04
253.101 C20H13+ 1 253.1012 -0.73
254.1093 C20H14+ 1 254.109 1.09
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
63.0231 64530.2 57
65.0386 1021070.6 912
68.9794 123445.8 110
77.0386 209697.2 187
78.0463 41570.7 37
89.0384 150205.9 134
90.0463 40795.6 36
91.0542 1024324.4 915
95.0493 186991.9 167
102.0462 107497.2 96
108.0029 38212.1 34
109.0107 434322.4 388
115.0542 507837.8 453
126.0462 69922.7 62
127.0542 56166.7 50
128.062 324553.8 289
134.0185 64676.2 57
139.0543 264344.9 236
147.0264 40801.4 36
150.0464 81133.2 72
151.0542 209115.5 186
152.0621 901514.6 805
153.0698 185441.5 165
163.0542 450900.1 402
164.0622 350811.8 313
165.0699 743120.7 663
168.0573 41826.7 37
169.0648 295083.2 263
176.062 903239.5 807
177.0701 275662.6 246
178.0777 705004.7 629
189.0698 95254.2 85
202.0778 99557.8 88
215.0857 60781.4 54
226.0773 154186.2 137
228.0931 36262.2 32
237.0702 99893.6 89
239.0856 1118043.2 999
252.0934 723272.1 646
253.101 105548.9 94
254.1093 57610.2 51
//
