ACCESSION: MSBNK-EPA-ENTACT_AGILENT001786
RECORD_TITLE: PharmaGSID_48516; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PharmaGSID_48516
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₁ClFNO₃S
CH$EXACT_MASS: 339.0132198652
CH$SMILES: O=C(NS(=O)(=O)/C=C/C1C=CC=CC=1)C1=CC=C(F)C=C1Cl
CH$IUPAC: InChI=1S/C15H11ClFNO3S/c16-14-10-12(17)6-7-13(14)15(19)18-22(20,21)9-8-11-4-2-1-3-5-11/h1-10H,(H,18,19)/b9-8+
CH$LINK: INCHIKEY AUMLVMKWJGCERZ-CMDGGOBGSA-N
CH$LINK: PUBCHEM CID:23700188

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$FOCUSED_ION: PRECURSOR_M/Z 338.0059434135
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014u-3905000000-c0a8877c243a00dd56e2
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  34.969401 4.121925 41
  41.998537 51.388575 513
  42.024177 1.160085 11
  79.981173 1.837588 18
  101.039674 7.853644 78
  119.050726 100.000002 999
  171.997093 40.111527 400
  208.008526 2.72786 27
  238.067366 4.803354 47
  302.029266 2.770146 27
  338.005943 95.71493 956
//