ACCESSION: MSBNK-EPA-ENTACT_AGILENT001614
RECORD_TITLE: PharmaGSID_48510; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PharmaGSID_48510
CH$NAME: DTXSID9048510
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₁₆F₄N₂O₄
CH$EXACT_MASS: 436.1046198144
CH$SMILES: OC(=O)C1=CC(=CC=C1)N(CC1=CN=CC=C1)C1C=C(OC(F)F)C(=CC=1)OC(F)F
CH$IUPAC: InChI=1S/C21H16F4N2O4/c22-20(23)30-17-7-6-16(10-18(17)31-21(24)25)27(12-13-3-2-8-26-11-13)15-5-1-4-14(9-15)19(28)29/h1-11,20-21H,12H2,(H,28,29)
CH$LINK: CAS 460081-99-6
CH$LINK: INCHIKEY GLUDVMFRXKAGHO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10160166

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 10

MS$FOCUSED_ION: PRECURSOR_M/Z 435.0973433627
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000i-0001900000-265812f1062e0f2558a3
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.013853 2.027073 20
  85.029503 2.378219 23
  115.040068 1.136621 11
  145.050632 2.512297 25
  341.110708 8.334489 83
  342.111122 1.640478 16
  391.107514 12.209656 121
  435.097343 99.999999 999
//