ACCESSION: MSBNK-EPA-ENTACT_AGILENT001300
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 400.1266921351
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-052b-5900000000-32f45072824ad74469ea
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  41.998537 3.255888 32
  75.023824 11.973459 119
  95.030252 82.400714 823
  95.06778 2.16314 21
  95.086424 1.038695 10
  96.032911 1.122372 11
  126.034923 23.408073 233
  129.045822 3.38043 33
  130.053647 3.031983 30
  146.041151 32.429768 323
  157.040736 99.999999 999
  157.089698 2.358503 23
  157.103417 1.324926 13
  158.042294 1.167055 11
  222.072451 1.713124 17
  240.063029 2.72317 27
  241.070854 1.136571 11
  242.078679 7.035209 70
  290.072371 1.887077 18
//