ACCESSION: MSBNK-Eawag-EQ01094104
RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0ar3-1950000000-4954f2289455cd0d9cde
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 1 91.0542 -0.16
103.0542 C8H7+ 1 103.0542 -0.19
105.0699 C8H9+ 1 105.0699 0.45
109.0106 C6H5S+ 1 109.0106 -0.25
115.0544 C9H7+ 1 115.0542 1.21
117.0697 C9H9+ 1 117.0699 -1.64
123.0263 C7H7S+ 1 123.0263 0.04
128.0621 C10H8+ 1 128.0621 0.3
129.0699 C10H9+ 1 129.0699 0.55
135.0263 C8H7S+ 1 135.0263 0.28
137.0057 C7H5OS+ 1 137.0056 1.15
137.0418 C8H9S+ 1 137.0419 -1.36
141.0699 C11H9+ 1 141.0699 0.04
147.0266 C9H7S+ 1 147.0263 2
149.0052 C8H5OS+ 1 149.0056 -2.65
149.0418 C9H9S+ 1 149.0419 -0.97
163.021 C9H7OS+ 1 163.0212 -1.02
165.0699 C13H9+ 1 165.0699 -0.02
168.9648 C7H6Br+ 1 168.9647 0.29
175.0215 C10H7OS+ 1 175.0212 1.49
178.0777 C14H10+ 1 178.0777 -0.02
179.0166 C9H7O2S+ 1 179.0161 2.47
179.0856 C14H11+ 1 179.0855 0.24
191.0161 C10H7O2S+ 1 191.0161 -0.05
203.0161 C11H7O2S+ 1 203.0161 -0.24
204.093 C16H12+ 1 204.0934 -1.68
205.0316 C11H9O2S+ 1 205.0318 -0.68
215.0855 C17H11+ 1 215.0855 0.07
239.086 C19H11+ 1 239.0855 2.15
240.0939 C19H12+ 1 240.0934 2.23
241.1013 C19H13+ 1 241.1012 0.4
242.9803 C13H8Br+ 1 242.9804 -0.35
244.9961 C13H10Br+ 1 244.996 0.13
253.1016 C20H13+ 1 253.1012 1.74
254.1096 C20H14+ 1 254.109 2.47
255.1168 C20H15+ 1 255.1168 -0.09
256.1246 C20H16+ 1 256.1247 -0.08
256.996 C14H10Br+ 1 256.996 -0.15
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
91.0542 1032144 354
103.0542 128400.4 44
105.0699 39349.8 13
109.0106 275155.1 94
115.0544 35166.4 12
117.0697 47738 16
123.0263 720949.4 247
128.0621 91955.8 31
129.0699 125539.8 43
135.0263 118375.2 40
137.0057 342950.2 117
137.0418 68907.2 23
141.0699 84491.8 28
147.0266 171326.6 58
149.0052 42654.7 14
149.0418 16586.3 5
163.021 284430 97
165.0699 2088098.4 716
168.9648 60201.7 20
175.0215 88645.4 30
178.0777 2911583.2 999
179.0166 44698.3 15
179.0856 459447.4 157
191.0161 702470.9 241
203.0161 43214.5 14
204.093 34480.3 11
205.0316 235732.2 80
215.0855 76699.1 26
239.086 63376.8 21
240.0939 109431.2 37
241.1013 867754.8 297
242.9803 544046.9 186
244.9961 331831.6 113
253.1016 51562.4 17
254.1096 40541 13
255.1168 1401062.4 480
256.1246 2057288 705
256.996 101760.8 34
//
