ACCESSION: MSBNK-EPA-ENTACT_AGILENT000694
RECORD_TITLE: SSR146977; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0ue9-0340950000-f49074e71a90a9e696e9
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  44.049476 1.044595 10
  77.038577 1.574163 15
  89.070939 1.041508 10
  105.033491 28.541165 285
  162.09134 8.196687 81
  174.127726 1.935753 19
  241.041956 3.867434 38
  268.065431 45.375643 453
  344.096731 1.164926 11
  372.091646 1.456826 14
  374.107296 3.340105 33
  403.135551 99.999996 999
  403.212853 2.426397 24
  403.242027 1.366861 13
  533.212096 53.65079 535
  533.303679 1.024402 10
  576.217909 9.268462 92
//