ACCESSION: MSBNK-EPA-ENTACT_AGILENT001741
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 387.9118492697
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-9200000000-12881bc2c239833cb505
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.998537 53.107311 530
  65.039674 1.382238 13
  78.918886 99.999999 999
  78.955589 2.370643 23
  78.965937 1.463867 14
  93.034588 1.125903 11
  96.003919 3.840686 38
  97.011744 10.219388 102
  106.996094 5.143162 51
  123.998834 1.425296 14
  125.006659 33.84271 338
//