ACCESSION: MSBNK-EPA-ENTACT_AGILENT000657
RECORD_TITLE: CP-544439; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: CP-544439
CH$NAME: DTXSID8047266
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₉FN₂O₆S
CH$EXACT_MASS: 410.0947852847
CH$SMILES: ONC(=O)C1(CCOCC1)NS(=O)(=O)C1=CC=C(C=C1)OC1=CC=C(F)C=C1
CH$IUPAC: InChI=1S/C18H19FN2O6S/c19-13-1-3-14(4-2-13)27-15-5-7-16(8-6-15)28(24,25)21-18(17(22)20-23)9-11-26-12-10-18/h1-8,21,23H,9-12H2,(H,20,22)
CH$LINK: CAS 230954-09-3
CH$LINK: INCHIKEY ZBRHTUMWSDPCMI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9866250

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$FOCUSED_ION: PRECURSOR_M/Z 409.087508833
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014i-0090000000-f495e74f895c83b004ee
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  112.040402 1.720613 17
  142.050967 3.127062 31
  251.018367 3.372977 33
  266.029266 99.999997 999
  266.09082 3.669879 36
  266.11347 1.63821 16
  267.03104 1.691721 16
  318.060566 1.244525 12
  409.087509 7.41147 74
//