ACCESSION: MSBNK-Eawag-EQ01094105
RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-05ox-1950000000-2593879d8327fd24c170
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.22
  91.0542 C7H7+ 1 91.0542 -0.32
  103.0542 C8H7+ 1 103.0542 -0.49
  105.0698 C8H9+ 1 105.0699 -0.93
  109.0106 C6H5S+ 1 109.0106 -0.39
  111.0262 C6H7S+ 1 111.0263 -0.82
  115.0544 C9H7+ 1 115.0542 1.21
  117.0697 C9H9+ 1 117.0699 -1.84
  121.0105 C7H5S+ 1 121.0106 -1.01
  123.0263 C7H7S+ 1 123.0263 -0.33
  128.0621 C10H8+ 1 128.0621 0.3
  129.0696 C10H9+ 1 129.0699 -2.17
  135.0262 C8H7S+ 1 135.0263 -0.96
  137.0055 C7H5OS+ 1 137.0056 -0.29
  137.0418 C8H9S+ 1 137.0419 -1.03
  147.0263 C9H7S+ 1 147.0263 -0.08
  152.0622 C12H8+ 1 152.0621 1.2
  154.0772 C12H10+ 1 154.0777 -3.45
  163.0211 C9H7OS+ 1 163.0212 -0.83
  164.0624 C13H8+ 1 164.0621 2.29
  165.0699 C13H9+ 1 165.0699 -0.12
  166.0776 C13H10+ 1 166.0777 -0.37
  168.9648 C7H6Br+ 1 168.9647 0.47
  177.0698 C14H9+ 1 177.0699 -0.47
  178.0777 C14H10+ 1 178.0777 0.06
  179.0855 C14H11+ 1 179.0855 -0.1
  191.016 C10H7O2S+ 1 191.0161 -0.77
  191.0849 C15H11+ 1 191.0855 -3.5
  205.0322 C11H9O2S+ 1 205.0318 2
  215.0862 C17H11+ 1 215.0855 3.19
  226.0784 C18H10+ 1 226.0777 3.07
  228.0932 C18H12+ 1 228.0934 -0.68
  239.0855 C19H11+ 1 239.0855 -0.15
  240.0935 C19H12+ 1 240.0934 0.57
  241.1011 C19H13+ 1 241.1012 -0.3
  242.9804 C13H8Br+ 1 242.9804 -0.1
  244.996 C13H10Br+ 1 244.996 -0.06
  252.0943 C20H12+ 1 252.0934 3.85
  253.1013 C20H13+ 1 253.1012 0.6
  254.1091 C20H14+ 1 254.109 0.37
  255.1168 C20H15+ 1 255.1168 -0.03
  256.1248 C20H16+ 1 256.1247 0.52
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  65.0384 37481 13
  91.0542 1327152.5 492
  103.0542 168764.7 62
  105.0698 51846.3 19
  109.0106 609409.1 226
  111.0262 26314.5 9
  115.0544 93682.9 34
  117.0697 40568.2 15
  121.0105 28737.2 10
  123.0263 576083.4 213
  128.0621 144670 53
  129.0696 95535.7 35
  135.0262 227862.9 84
  137.0055 398032.3 147
  137.0418 41801.6 15
  147.0263 208770.3 77
  152.0622 20630.1 7
  154.0772 41536.9 15
  163.0211 250917.3 93
  164.0624 35575.1 13
  165.0699 2233327 829
  166.0776 54427.2 20
  168.9648 62763 23
  177.0698 36363.5 13
  178.0777 2690169.2 999
  179.0855 615014.8 228
  191.016 149911.6 55
  191.0849 33587.6 12
  205.0322 54027.8 20
  215.0862 96071.1 35
  226.0784 43232.5 16
  228.0932 65833.5 24
  239.0855 363335.7 134
  240.0935 543090.9 201
  241.1011 1266908.8 470
  242.9804 506697.2 188
  244.996 200372.9 74
  252.0943 29601.5 10
  253.1013 241160.3 89
  254.1091 199967.5 74
  255.1168 1522126.1 565
  256.1248 372343.8 138
//