ACCESSION: MSBNK-Eawag-EQ01094102
RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-000i-0439010000-2b452536af70c8baf9a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 1.1
  117.0701 C9H9+ 1 117.0699 1.62
  129.0696 C10H9+ 1 129.0699 -2.05
  165.07 C13H9+ 1 165.0699 0.81
  178.0778 C14H10+ 1 178.0777 0.49
  179.0166 C9H7O2S+ 1 179.0161 2.39
  191.0162 C10H7O2S+ 1 191.0161 0.26
  203.017 C11H7O2S+ 1 203.0161 4.27
  205.0318 C11H9O2S+ 1 205.0318 0.29
  242.9805 C13H8Br+ 1 242.9804 0.28
  244.9957 C13H10Br+ 1 244.996 -1.24
  256.1248 C20H16+ 1 256.1247 0.4
  256.9959 C14H10Br+ 1 256.996 -0.62
  307.0788 C19H15O2S+ 1 307.0787 0.39
  335.0432 C20H16Br+ 1 335.043 0.52
  361.0577 C22H18Br+ 1 361.0586 -2.7
  435.0048 C23H16BrO2S+ 1 435.0049 -0.11
  447.006 C24H16BrO2S+ 1 447.0049 2.56
  539.0675 C31H24BrO2S+ 1 539.0675 0.03
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  91.0543 170298.6 24
  117.0701 26475.6 3
  129.0696 92849.8 13
  165.07 477842.7 67
  178.0778 1656308.1 233
  179.0166 137878.2 19
  191.0162 1591870.9 224
  203.017 72024.4 10
  205.0318 949187.1 133
  242.9805 150748.9 21
  244.9957 281924.9 39
  256.1248 1268218 178
  256.9959 149676.5 21
  307.0788 1101071.4 155
  335.0432 7086911.5 999
  361.0577 55370.3 7
  435.0048 357305.4 50
  447.006 73336.5 10
  539.0675 1016298 143
//