ACCESSION: MSBNK-EPA-ENTACT_AGILENT001765
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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$SPLASH: splash10-000l-0690000000-9de566e975ffbf24aaae
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  41.998537 3.081676 30
  54.034923 1.423596 14
  63.962449 1.039038 10
  77.014522 1.43674 14
  84.025501 1.392075 13
  109.032874 2.697259 26
  110.041151 11.052056 110
  128.050573 44.267685 442
  144.045487 44.559776 445
  145.049273 1.03146 10
  150.022347 1.852595 18
  163.030862 5.190025 51
  166.066223 6.836881 68
  175.009733 1.705619 17
  177.049193 1.134234 11
  191.062163 1.335794 13
  192.012473 43.452092 434
  193.016927 1.354029 13
  210.073142 5.104632 50
  215.061472 6.67359 66
  217.077122 46.177403 461
  218.078227 2.027974 20
  235.0677 99.999997 999
  235.124072 1.177029 11
  236.071702 2.679968 26
  237.08335 31.836935 318
  238.087352 1.581646 15
  239.061472 1.568426 15
  241.077122 2.282834 22
  258.067285 4.441527 44
  259.075111 3.620974 36
  263.062615 1.463194 14
  271.124763 4.632267 46
  300.037425 1.14206 11
  301.04525 3.380453 33
  462.129314 18.663405 186
//