ACCESSION: MSBNK-EPA-ENTACT_AGILENT001965
RECORD_TITLE: AVE2865; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: AVE2865
CH$NAME: DTXSID5047376
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₁₇ClF₃N₃O₄
CH$EXACT_MASS: 455.0859683637
CH$SMILES: OC(=O)C1CCN(CC1)C1C=CC(F)=CC=1NC(=O)NC(=O)C1=CC(F)=C(F)C=C1Cl
CH$IUPAC: InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)
CH$LINK: CAS 648917-13-9
CH$LINK: INCHIKEY KAJJGOCSAXKXBD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:12148754

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$FOCUSED_ION: PRECURSOR_M/Z 456.0932448154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014i-1790000000-a70c5366b2ba33884444
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  41.038577 1.530699 15
  55.054227 4.866032 48
  67.054227 14.260604 142
  69.033491 1.251043 12
  69.069877 2.131524 21
  95.048941 1.698171 16
  137.050953 7.114477 71
  151.030217 1.107735 11
  153.045867 4.632803 46
  165.045867 99.999999 999
  165.092149 1.984359 19
  165.114816 1.077673 10
  191.061518 5.299249 52
  191.097903 2.790797 27
  219.092818 31.892112 318
  229.077168 6.413787 64
  247.087732 53.612892 535
  265.098297 62.703211 626
//