ACCESSION: MSBNK-EPA-ENTACT_AGILENT000655
RECORD_TITLE: CP-544439; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-014i-1290000000-8eb8e62fbe9717f7cc65
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  41.998537 2.877028 28
  57.993452 1.205608 12
  63.962449 1.044096 10
  77.965523 1.134078 11
  78.034923 2.823825 28
  78.973348 1.023496 10
  79.981173 5.694446 56
  95.030252 2.09988 20
  106.029837 4.557409 45
  107.037662 21.471491 214
  111.025167 1.183301 11
  112.040402 3.643293 36
  187.055815 3.518151 35
  202.066914 7.477511 74
  266.029266 100.000001 999
  266.09082 2.407552 24
  266.115972 1.006835 10
  267.032577 2.647569 26
//