ACCESSION: MSBNK-Eawag-EQ01094103
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571
AC$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$SPLASH: splash10-0a6u-0960000000-9164f0cd9a5a16858736
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.26
  103.0543 C8H7+ 1 103.0542 0.92
  109.011 C6H5S+ 1 109.0106 3.32
  117.0699 C9H9+ 1 117.0699 0.44
  123.0264 C7H7S+ 1 123.0263 0.84
  128.0621 C10H8+ 1 128.0621 0.3
  129.07 C10H9+ 1 129.0699 0.67
  135.0263 C8H7S+ 1 135.0263 0.06
  137.0058 C7H5OS+ 1 137.0056 2.04
  147.0267 C9H7S+ 1 147.0263 2.72
  163.0219 C9H7OS+ 1 163.0212 4.32
  165.0699 C13H9+ 1 165.0699 0.07
  168.9646 C7H6Br+ 1 168.9647 -0.53
  171.0808 C12H11O+ 1 171.0804 1.92
  175.0218 C10H7OS+ 1 175.0212 3.49
  178.0777 C14H10+ 1 178.0777 0.06
  179.0162 C9H7O2S+ 1 179.0161 0.26
  179.0852 C14H11+ 1 179.0855 -1.64
  191.0161 C10H7O2S+ 1 191.0161 -0.05
  203.0162 C11H7O2S+ 1 203.0161 0.58
  205.0317 C11H9O2S+ 1 205.0318 -0.38
  228.0933 C18H12+ 1 228.0934 -0.34
  241.1009 C19H13+ 1 241.1012 -1.06
  242.9805 C13H8Br+ 1 242.9804 0.59
  244.9962 C13H10Br+ 1 244.996 0.81
  255.1169 C20H15+ 1 255.1168 0.2
  256.1246 C20H16+ 1 256.1247 -0.08
  256.9959 C14H10Br+ 1 256.996 -0.5
  307.0793 C19H15O2S+ 1 307.0787 1.98
  335.0433 C20H16Br+ 1 335.043 0.98
  435.0051 C23H16BrO2S+ 1 435.0049 0.59
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  91.0543 607516 160
  103.0543 67067.8 17
  109.011 48414.3 12
  117.0699 57121 15
  123.0264 403039.2 106
  128.0621 23572.1 6
  129.07 134226.7 35
  135.0263 35003.6 9
  137.0058 120086.6 31
  147.0267 44013.2 11
  163.0219 107597 28
  165.0699 1838308.6 485
  168.9646 33940.4 8
  171.0808 56148.1 14
  175.0218 117783.6 31
  178.0777 3785418.2 999
  179.0162 107376.8 28
  179.0852 150306.2 39
  191.0161 1711646.1 451
  203.0162 113312.7 29
  205.0317 525788.9 138
  228.0933 29399.1 7
  241.1009 185285.3 48
  242.9805 627268.6 165
  244.9962 367855 97
  255.1169 303950.4 80
  256.1246 3574403.8 943
  256.9959 173803 45
  307.0793 127087.7 33
  335.0433 691118.4 182
  435.0051 61592.5 16
//