ACCESSION: MSBNK-EPA-ENTACT_AGILENT001299
RECORD_TITLE: SAR115740; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-053f-0950000000-8e4ef3532404ce85e767
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  83.028955 1.140961 11
  109.044805 89.359816 892
  109.088601 2.919162 29
  109.101177 1.60976 16
  131.060375 43.718783 436
  131.105313 1.04557 10
  132.0682 24.433287 244
  133.076025 2.989834 29
  136.055704 42.839312 427
  136.0995 1.061743 10
  148.055704 7.842913 78
  159.055289 15.968654 159
  162.034968 24.750343 247
  171.055289 7.839675 78
  239.097903 17.19967 171
  241.113553 13.730154 137
  244.093232 100 999
  244.144439 3.238738 32
  245.096091 1.065661 10
  267.092818 12.743099 127
  270.071354 3.41159 34
  293.095892 6.002809 59
  402.141245 9.875374 98
//