ACCESSION: MSBNK-EPA-ENTACT_AGILENT001766
RECORD_TITLE: AVE3295; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: AVE3295
CH$NAME: DTXSID5047372
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₂₂FN₃O₃S
CH$EXACT_MASS: 463.1365905209
CH$SMILES: CCC(NC(=O)C1C=C(F)C=CC=1NS(=O)(=O)C1=CC=CC2=CC=CN=C21)C1C=CC=CC=1
CH$IUPAC: InChI=1S/C25H22FN3O3S/c1-2-21(17-8-4-3-5-9-17)28-25(30)20-16-19(26)13-14-22(20)29-33(31,32)23-12-6-10-18-11-7-15-27-24(18)23/h3-16,21,29H,2H2,1H3,(H,28,30)
CH$LINK: CAS 478263-98-8
CH$LINK: INCHIKEY VYUUPUMKBLIKJV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:24852044

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 464.1438669726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014l-6290000000-237f0a1b206aa04211d5
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.054027 78.596393 785
  91.08996 2.766995 27
  91.107719 1.799447 17
  119.085327 5.512887 55
  128.049476 6.564212 65
  129.057301 1.038734 10
  134.096426 3.258537 32
  137.026001 1.883889 18
  138.034516 4.651911 46
  154.05324 2.173402 21
  192.011376 4.214501 42
  210.021249 2.246462 22
  264.06889 2.082447 20
  265.076716 100 999
  265.138053 4.475847 44
  265.16072 2.134791 21
  266.08117 1.259773 12
  329.037925 2.327417 23
//