ACCESSION: MSBNK-EPA-ENTACT_AGILENT000696
RECORD_TITLE: SSR146977; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: SSR146977
CH$NAME: DTXSID8047341
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₅H₄₂Cl₂N₄O₂
CH$EXACT_MASS: 620.268482034
CH$SMILES: CN(C)C(=O)NC1(CCN(CCCC2(CN(CCC2)C(=O)C2C=CC=CC=2)C2C=C(Cl)C(Cl)=CC=2)CC1)C1C=CC=CC=1
CH$IUPAC: InChI=1S/C35H42Cl2N4O2/c1-39(2)33(43)38-35(28-13-7-4-8-14-28)19-23-40(24-20-35)21-9-17-34(29-15-16-30(36)31(37)25-29)18-10-22-41(26-34)32(42)27-11-5-3-6-12-27/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3,(H,38,43)
CH$LINK: CAS 264618-44-2
CH$LINK: INCHIKEY XWPBINGFFFZAOZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:53316379

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$FOCUSED_ION: PRECURSOR_M/Z 621.2757584857
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00b9-0000094000-bcf3f8ed098a5ede5188
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  268.065431 1.913809 19
  403.133845 12.64241 126
  533.212096 46.190439 461
  576.217909 100.000001 999
  621.275758 69.319321 692
//