ACCESSION: MSBNK-Eawag-EQ01094155
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-569
AC$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$SPLASH: splash10-004i-9200000000-e3147a302c9f8bfd4583
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.991 C2H3OS- 1 74.991 0.37
  78.9189 Br- 1 78.9189 0.05
  108.0041 C6H4S- 1 108.0039 1.87
  109.0117 C6H5S- 1 109.0117 -0.27
  115.0555 C9H7- 1 115.0553 1.55
  133.0118 C8H5S- 1 133.0117 0.21
  143.0503 C10H7O- 1 143.0502 0.3
  149.0066 C8H5OS- 1 149.0067 -0.26
  151.0224 C8H7OS- 1 151.0223 0.28
  159.0276 C10H7S- 1 159.0274 1.17
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  74.991 40138.3 5
  78.9189 7996839.5 999
  108.0041 95102.9 11
  109.0117 633434.2 79
  115.0555 56978.9 7
  133.0118 490144.3 61
  143.0503 507630.2 63
  149.0066 140038.8 17
  151.0224 238537.2 29
  159.0276 146037.3 18
//