ACCESSION: MSBNK-EPA-ENTACT_AGILENT001613
RECORD_TITLE: PharmaGSID_48510; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0006-1019100000-9f48360918320e990c6f
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  39.00518 1.667176 16
  59.013853 12.754386 127
  85.029503 11.719709 117
  97.029503 4.076654 40
  115.040068 3.170618 31
  133.065888 2.820717 28
  145.050632 2.014377 20
  199.063877 1.670574 16
  249.060684 4.032544 40
  273.103337 12.299644 122
  274.106037 2.370103 23
  291.113901 3.410615 34
  299.05749 25.755836 257
  300.060349 4.137651 41
  301.098251 4.642078 46
  315.076214 1.909706 19
  321.104479 1.887482 18
  340.102883 8.518543 85
  341.110708 99.999998 999
  342.111122 21.048986 210
  343.111537 3.008278 30
  364.096615 1.010201 10
  385.100537 4.381246 43
  391.107514 79.537026 794
  415.091115 1.128281 11
  435.097343 27.05671 270
//