ACCESSION: MSBNK-EPA-ENTACT_AGILENT001594
RECORD_TITLE: PharmaGSID_48511; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PharmaGSID_48511
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₃₅F₂N₇O₃
CH$EXACT_MASS: 543.2769444352
CH$SMILES: CN1CCC(CC1)NC(=O)C1C=CC(NC2=NC3=C(C=N2)N(C)C(=O)C(F)(F)CN3C2CCCC2)=C(C=1)OC
CH$IUPAC: InChI=1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33)
CH$LINK: CAS 1062243-51-9
CH$LINK: INCHIKEY DJNZZLZKAXGMMC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:25015677

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$FOCUSED_ION: PRECURSOR_M/Z 544.2842208869
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001l-0000960000-b3b5bf8b3b4551841870
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  430.16738 100 999
  430.242636 4.281046 42
  430.274999 2.137851 21
  431.170039 2.109788 21
  544.284221 79.670627 795
//