ACCESSION: MSBNK-EPA-ENTACT_AGILENT001296
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

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$SPLASH: splash10-0a4j-1900100000-5f94bebea8eea9e5136e
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  95.030052 23.704853 236
  146.041151 29.513769 294
  157.040736 100 999
  157.089698 3.147894 31
  157.103417 1.848066 18
  242.078679 9.705715 96
  291.080196 1.330668 13
  400.126692 27.074594 270
//