ACCESSION: MSBNK-EPA-ENTACT_AGILENT001763
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 462.1293140692
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-03di-0000900000-a52d2d4789a5549151f8
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  192.012473 1.589579 15
  217.077122 2.292935 22
  235.067248 2.141664 21
  237.08335 1.867257 18
  398.167414 1.380606 13
  462.129314 100.000003 999
//