ACCESSION: MSBNK-Eawag-EQ01094106
RECORD_TITLE: Difethialone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-00mo-1950000000-00412e0697052ec92610
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 1.18
77.0386 C6H5+ 1 77.0386 0.6
91.0542 C7H7+ 1 91.0542 -0.07
95.0491 C6H7O+ 1 95.0491 -0.83
103.0543 C8H7+ 1 103.0542 0.4
105.0697 C8H9+ 1 105.0699 -1.66
109.0107 C6H5S+ 1 109.0106 0.38
115.0542 C9H7+ 1 115.0542 -0.05
121.0102 C7H5S+ 1 121.0106 -3.59
123.0263 C7H7S+ 1 123.0263 0.41
128.0622 C10H8+ 1 128.0621 0.89
134.0183 C8H6S+ 1 134.0185 -1.33
135.0263 C8H7S+ 1 135.0263 0.06
137.0058 C7H5OS+ 1 137.0056 1.49
141.0697 C11H9+ 1 141.0699 -1.37
147.0263 C9H7S+ 1 147.0263 0.03
152.0623 C12H8+ 1 152.0621 1.7
153.0701 C12H9+ 1 153.0699 1.4
154.0777 C12H10+ 1 154.0777 -0.18
163.0213 C9H7OS+ 1 163.0212 0.48
164.0624 C13H8+ 1 164.0621 2.2
165.0699 C13H9+ 1 165.0699 -0.12
168.0568 C12H8O+ 1 168.057 -0.92
168.9644 C7H6Br+ 1 168.9647 -2.06
176.0622 C14H8+ 1 176.0621 0.91
177.0699 C14H9+ 1 177.0699 -0.12
178.0777 C14H10+ 1 178.0777 0.15
179.0855 C14H11+ 1 179.0855 0.07
215.0851 C17H11+ 1 215.0855 -1.92
226.0784 C18H10+ 1 226.0777 3
228.0935 C18H12+ 1 228.0934 0.86
239.0856 C19H11+ 1 239.0855 0.3
240.0935 C19H12+ 1 240.0934 0.64
241.1012 C19H13+ 1 241.1012 0.08
242.9801 C13H8Br+ 1 242.9804 -1.16
252.0936 C20H12+ 1 252.0934 1.07
253.1012 C20H13+ 1 253.1012 0.11
254.109 C20H14+ 1 254.109 0.13
255.1169 C20H15+ 1 255.1168 0.38
256.1251 C20H16+ 1 256.1247 1.83
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
65.0387 97033.6 40
77.0386 23118.5 9
91.0542 1473860.2 611
95.0491 28522 11
103.0543 202635 84
105.0697 31325.2 12
109.0107 936424.3 388
115.0542 120197.7 49
121.0102 38755.1 16
123.0263 270688.3 112
128.0622 189791.8 78
134.0183 43543.9 18
135.0263 238670.8 99
137.0058 295133.8 122
141.0697 102676.1 42
147.0263 188088.8 78
152.0623 116681.2 48
153.0701 48068.8 19
154.0777 133851.2 55
163.0213 154774.5 64
164.0624 144244.8 59
165.0699 2086229.5 865
168.0568 19938.5 8
168.9644 36041.9 14
176.0622 46413.6 19
177.0699 200837.2 83
178.0777 2407446.5 999
179.0855 452934.5 187
215.0851 113299.9 47
226.0784 104662.4 43
228.0935 103192.2 42
239.0856 820159.4 340
240.0935 777053.8 322
241.1012 1020476.4 423
242.9801 284214.8 117
252.0936 124571.4 51
253.1012 399511 165
254.109 431262.5 178
255.1169 595823.4 247
256.1251 43424.6 18
//
