ACCESSION: MSBNK-EPA-ENTACT_AGILENT002199
RECORD_TITLE: Elzasonan; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Elzasonan
CH$NAME: DTXSID7047277
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₃Cl₂N₃OS
CH$EXACT_MASS: 447.0938885282
CH$SMILES: CN1CCN(CC1)C1=CC=CC=C1/C=C1/SCCN(C/1=O)C1=CC(Cl)=C(Cl)C=C1
CH$IUPAC: InChI=1S/C22H23Cl2N3OS/c1-25-8-10-26(11-9-25)20-5-3-2-4-16(20)14-21-22(28)27(12-13-29-21)17-6-7-18(23)19(24)15-17/h2-7,14-15H,8-13H2,1H3/b21-14+
CH$LINK: CAS 361343-19-3
CH$LINK: INCHIKEY LHYMPSWMHXUWSK-KGENOOAVSA-N
CH$LINK: PUBCHEM CID:6914152

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$FOCUSED_ION: PRECURSOR_M/Z 448.1011649799
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0002-0100900000-4a32a32f84701ad3acd9
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.065126 1.063716 10
  70.065126 2.638891 26
  72.080776 4.824114 48
  82.065126 1.192046 11
  144.080776 1.05542 10
  174.11515 3.250236 32
  185.107325 1.836822 18
  187.122975 2.750873 27
  199.086589 1.107162 11
  199.122975 8.208178 81
  204.046707 1.564102 15
  227.11789 1.682557 16
  228.125715 2.785322 27
  348.001117 1.28563 12
  391.043316 2.177904 21
  433.07769 4.002624 39
  448.101165 99.999997 999
//