ACCESSION: MSBNK-EPA-ENTACT_AGILENT002121
RECORD_TITLE: PharmaGSID_48513; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-03di-0002029000-8a9ec74a3401878d76cd
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  42.033826 1.742953 17
  255.060255 5.248687 52
  271.124118 2.167684 21
  282.139943 1.315891 13
  298.134858 2.267091 22
  301.134682 4.889951 48
  312.150667 4.046823 40
  316.145581 4.175439 41
  319.145247 4.547868 45
  326.129972 1.02126 10
  330.161232 6.684914 66
  344.140337 1.856213 18
  526.173729 1.793324 17
  566.203686 9.537301 95
  578.203686 2.061365 20
  596.214251 16.012915 159
  614.224816 99.999996 999
//