ACCESSION: MSBNK-EPA-ENTACT_AGILENT000893
RECORD_TITLE: 4,4'-(2,2-Dioxido-3H-1,2-benzoxathiole-3,3-diyl)bis(2,6-dibromo-3-methylphenol); ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4,4'-(2,2-Dioxido-3H-1,2-benzoxathiole-3,3-diyl)bis(2,6-dibromo-3-methylphenol)
CH$NAME: DTXSID3044704
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₁₄Br₄O₅S
CH$EXACT_MASS: 693.7295458881
CH$SMILES: CC1/C(/C=C(Br)C(=O)C=1Br)=C(\C1=CC(Br)=C(O)C(Br)=C1C)/C1=CC=CC=C1S(O)(=O)=O
CH$IUPAC: InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)20(26)18(9)24)17(11-5-3-4-6-16(11)31(28,29)30)13-8-15(23)21(27)19(25)10(13)2/h3-8,26H,1-2H3,(H,28,29,30)/b17-13-
CH$LINK: CAS 26501-43-9
CH$LINK: INCHIKEY INBQSOALTMPZQK-LGMDPLHJSA-N

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 692.7222694364
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-9000340000-145d76d9186fa488af7a
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  78.918886 99.999997 999
  79.957363 17.902748 178
  80.965188 2.519239 25
  262.871264 6.016824 60
  348.046178 1.112991 11
  373.994791 2.319369 23
  375.002616 1.500577 14
  375.033268 1.168634 11
  376.041093 1.543364 15
  377.048918 1.400465 13
  424.948866 1.883257 18
  425.956691 4.399282 43
  426.964516 6.560074 65
  439.935956 1.816844 18
  440.943781 3.156254 31
  452.943781 2.345031 23
  453.951606 2.409759 24
  454.928779 2.260768 22
  454.959431 11.516931 115
  455.967256 3.788348 37
  490.859379 1.047104 10
  504.875029 1.11845 11
  518.854294 5.035243 50
  519.862119 15.612126 155
  532.839292 2.530268 25
  532.869944 2.420002 24
  533.877769 1.899471 18
  534.818556 2.00769 20
  534.885594 16.224012 162
  548.834207 4.713291 47
  598.780456 5.716514 57
  612.796107 1.817346 18
  613.803932 7.182245 71
  692.722269 1.795776 17
//