ACCESSION: MSBNK-Eawag-EQ01094153
RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 45%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-569
AC$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 17.379 min

MS$FOCUSED_ION: BASE_PEAK 539.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 537.0529
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$SPLASH: splash10-004r-9300040000-4beb2ac8b5cde7441b56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9189 Br- 1 78.9189 0.05
  109.0117 C6H5S- 1 109.0117 0.01
  122.0196 C7H6S- 1 122.0196 0.18
  133.0117 C8H5S- 1 133.0117 -0.36
  143.0501 C10H7O- 1 143.0502 -1.19
  149.0066 C8H5OS- 1 149.0067 -0.67
  151.0223 C8H7OS- 1 151.0223 -0.02
  177.0017 C9H5O2S- 1 177.0016 0.74
  203.0172 C11H7O2S- 1 203.0172 -0.24
  235.0586 C16H11S- 1 235.0587 -0.21
  371.0441 C23H16Br- 1 371.0441 -0.02
  491.0471 C30H20BrS- 1 491.0475 -0.81
  493.0631 C30H22BrS- 1 493.0631 -0.06
  537.0528 C31H22BrO2S- 1 537.0529 -0.26
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  78.9189 6691197.5 999
  109.0117 333488 49
  122.0196 202788.8 30
  133.0117 389439.6 58
  143.0501 136203.2 20
  149.0066 211374.6 31
  151.0223 1029318.9 153
  177.0017 102510.8 15
  203.0172 369563.4 55
  235.0586 175896.2 26
  371.0441 416503 62
  491.0471 124632.7 18
  493.0631 211207.2 31
  537.0528 3552010 530
//