ACCESSION: MSBNK-EPA-ENTACT_AGILENT001764
RECORD_TITLE: AVE3295; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-00os-1129000000-2870b750d28a95b49d11
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  91.054027 35.4532 354
  119.085327 31.526955 314
  192.011376 1.887259 18
  210.021249 5.552058 55
  265.076025 42.54565 425
  329.038377 100.000002 999
  329.107325 2.200946 21
  329.135648 1.084436 10
  330.042379 1.325437 13
  346.065617 81.032926 809
  346.131194 1.186424 11
  464.143867 12.061145 120
//