ACCESSION: MSBNK-EPA-ENTACT_AGILENT001739
RECORD_TITLE: PharmaGSID_48518; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PharmaGSID_48518
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₉BrFNO₃S₂
CH$EXACT_MASS: 388.9191257214
CH$SMILES: O=C(NS(=O)(=O)/C=C/C1=CC=CS1)C1C=CC(F)=CC=1Br
CH$IUPAC: InChI=1S/C13H9BrFNO3S2/c14-12-8-9(15)3-4-11(12)13(17)16-21(18,19)7-5-10-2-1-6-20-10/h1-8H,(H,16,17)/b7-5+
CH$LINK: INCHIKEY QXWJDGMLSMFETH-FNORWQNLSA-N
CH$LINK: PUBCHEM CID:16036578

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

MS$FOCUSED_ION: PRECURSOR_M/Z 389.9264021731
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-2900000000-d9de6412de98f3d69fb4
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.038577 15.522625 155
  68.979347 2.076458 20
  82.994997 1.054729 10
  83.012756 2.088265 20
  84.002822 1.964201 19
  86.989912 1.393201 13
  97.008419 2.012475 20
  102.967068 4.015611 40
  109.010647 99.999995 999
  109.048176 1.917977 19
  109.064791 1.234603 12
  125.006705 1.043186 10
  154.961983 2.811248 28
  172.939668 3.353132 33
  172.972547 1.933388 19
  200.934582 9.005996 89
//