ACCESSION: MSBNK-EPA-ENTACT_AGILENT001740
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

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$SPLASH: splash10-004r-6829000000-9083c4a9a6d86e51f91b
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.998537 30.841272 308
  78.918886 39.453375 394
  97.011744 1.342397 13
  106.996094 2.678891 26
  125.006659 90.332545 902
  125.04937 2.509945 25
  125.064626 1.067413 10
  213.963808 3.275958 32
  215.946578 27.631508 276
  244.023786 2.957512 29
  307.985686 2.167102 21
  387.911849 99.999999 999
//