ACCESSION: MSBNK-EPA-ENTACT_AGILENT001295
RECORD_TITLE: SAR115740; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: SAR115740
CH$NAME: DTXSID1047366
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₁₇F₂N₃O
CH$EXACT_MASS: 401.1339685868
CH$SMILES: O=C(NC1C=C2C=CNC2=CC=1)C1=CC2=CC(F)=CC=C2N1CC1=CC(F)=CC=C1
CH$IUPAC: InChI=1S/C24H17F2N3O/c25-18-3-1-2-15(10-18)14-29-22-7-4-19(26)11-17(22)13-23(29)24(30)28-20-5-6-21-16(12-20)8-9-27-21/h1-13,27H,14H2,(H,28,30)
CH$LINK: INCHIKEY OCSHTBUKRNOLMC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:53316382

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$FOCUSED_ION: PRECURSOR_M/Z 402.1412450385
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a59-0900000000-9cd43c0cff6a2806b46a
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  83.028955 2.924545 29
  104.049476 3.105207 31
  107.028955 1.082083 10
  109.044805 99.999995 999
  109.088601 4.008319 40
  109.101177 2.100289 20
  131.060375 37.76107 377
  132.0682 40.659639 406
  132.113139 1.130928 11
  133.076025 1.759322 17
  134.040054 2.296374 22
  136.055704 9.082192 90
  148.055704 3.093 30
  162.034968 9.394596 93
  171.055289 3.06925 30
  212.087004 1.811073 18
  222.071354 1.200902 11
  239.097903 6.617029 66
//