ACCESSION: MSBNK-EPA-ENTACT_AGILENT002120
RECORD_TITLE: PharmaGSID_48513; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PharmaGSID_48513
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₃₀F₇N₃O₃
CH$EXACT_MASS: 613.2175392461
CH$SMILES: CC(C)(C(=O)N(C)C1=CN=C(C=C1C1=CC=C(F)C=C1C)N1CCC(O)C1CO)C1C=C(C=C(C=1)C(F)(F)F)C(F)(F)F
CH$IUPAC: InChI=1S/C30H30F7N3O3/c1-16-9-20(31)5-6-21(16)22-13-26(40-8-7-25(42)24(40)15-41)38-14-23(22)39(4)27(43)28(2,3)17-10-18(29(32,33)34)12-19(11-17)30(35,36)37/h5-6,9-14,24-25,41-42H,7-8,15H2,1-4H3
CH$LINK: CAS 825643-57-0
CH$LINK: INCHIKEY QOOXCQFWUYVSGU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:60196441

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$FOCUSED_ION: PRECURSOR_M/Z 614.2248156978
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-03di-0000009000-bfca39d54de609779e43
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
614.224816 100.000002 999
//