ACCESSION: MSBNK-Eawag-EQ01094107
RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-00p3-2940000000-eb7eb188dd8c778ad8df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.46
  68.9795 C3HS+ 1 68.9793 2.57
  77.0386 C6H5+ 1 77.0386 0
  89.0389 C7H5+ 1 89.0386 3.68
  90.0464 C7H6+ 1 90.0464 -0.12
  91.0542 C7H7+ 1 91.0542 -0.57
  95.0491 C6H7O+ 1 95.0491 -0.67
  102.0466 C8H6+ 1 102.0464 2.17
  103.0541 C8H7+ 1 103.0542 -1.15
  109.0106 C6H5S+ 1 109.0106 -0.46
  115.0542 C9H7+ 1 115.0542 -0.12
  121.0108 C7H5S+ 1 121.0106 1.45
  127.0541 C10H7+ 1 127.0542 -1.16
  128.062 C10H8+ 1 128.0621 -0.06
  134.0186 C8H6S+ 1 134.0185 0.84
  135.0266 C8H7S+ 1 135.0263 2.2
  137.0054 C7H5OS+ 1 137.0056 -1.07
  139.0541 C11H7+ 1 139.0542 -0.98
  141.0701 C11H9+ 1 141.0699 1.66
  147.0265 C9H7S+ 1 147.0263 1.48
  151.0543 C12H7+ 1 151.0542 0.38
  152.062 C12H8+ 1 152.0621 -0.21
  153.0699 C12H9+ 1 153.0699 0.01
  154.0781 C12H10+ 1 154.0777 2.39
  163.0539 C13H7+ 1 163.0542 -1.73
  164.062 C13H8+ 1 164.0621 -0.13
  165.0698 C13H9+ 1 165.0699 -0.3
  169.0643 C12H9O+ 1 169.0648 -2.7
  176.0618 C14H8+ 1 176.0621 -1.25
  177.0699 C14H9+ 1 177.0699 0.05
  178.0776 C14H10+ 1 178.0777 -0.45
  179.0859 C14H11+ 1 179.0855 1.94
  189.0703 C15H9+ 1 189.0699 2.5
  202.0774 C16H10+ 1 202.0777 -1.47
  215.0855 C17H11+ 1 215.0855 0.07
  226.0773 C18H10+ 1 226.0777 -1.59
  227.0855 C18H11+ 1 227.0855 -0.29
  239.0854 C19H11+ 1 239.0855 -0.4
  240.0937 C19H12+ 1 240.0934 1.4
  241.1011 C19H13+ 1 241.1012 -0.36
  242.9802 C13H8Br+ 1 242.9804 -0.6
  252.0934 C20H12+ 1 252.0934 0.22
  253.1011 C20H13+ 1 253.1012 -0.25
  254.1089 C20H14+ 1 254.109 -0.23
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  65.0385 514873.8 324
  68.9795 42235.5 26
  77.0386 120236.4 75
  89.0389 52064.1 32
  90.0464 31393.6 19
  91.0542 1445425.1 911
  95.0491 124700.2 78
  102.0466 64586.6 40
  103.0541 132172.4 83
  109.0106 948063.4 597
  115.0542 281305 177
  121.0108 66213.6 41
  127.0541 33658.4 21
  128.062 300978.8 189
  134.0186 67931.2 42
  135.0266 62745.7 39
  137.0054 83809.7 52
  139.0541 81737.6 51
  141.0701 55500.3 34
  147.0265 109854.7 69
  151.0543 53166.9 33
  152.062 592680.7 373
  153.0699 241443.2 152
  154.0781 115057.7 72
  163.0539 166879.1 105
  164.062 268631.4 169
  165.0698 1518116 957
  169.0643 109982.3 69
  176.0618 543692.2 342
  177.0699 519317.2 327
  178.0776 1584333.4 999
  179.0859 92398.9 58
  189.0703 54854.6 34
  202.0774 77027.5 48
  215.0855 171741.8 108
  226.0773 177214.6 111
  227.0855 25681 16
  239.0854 1552026.9 978
  240.0937 219455.6 138
  241.1011 325428 205
  242.9802 21049.8 13
  252.0934 408601.4 257
  253.1011 363786.6 229
  254.1089 391805.4 247
//