ACCESSION: MSBNK-EPA-ENTACT_AGILENT001743
RECORD_TITLE: PharmaGSID_48518; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0kmi-0920000000-1270e76b772c5faa3c26
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  41.038577 1.496262 14
  74.06004 2.304861 23
  81.033491 2.389036 23
  83.012756 4.120752 41
  85.01179 1.199424 11
  86.989912 5.067472 50
  97.010647 5.166399 51
  98.987684 1.37527 13
  102.967068 4.394501 43
  108.000594 2.112023 21
  109.010647 89.095589 890
  109.0356 3.247201 32
  109.052215 1.721033 17
  116.982718 2.125457 21
  125.003334 1.614632 16
  144.977633 10.869702 108
  154.963125 25.579866 255
  172.972547 99.999997 999
  173.02332 1.194626 11
  200.934582 54.508072 544
  217.963359 1.045336 10
//