ACCESSION: MSBNK-EPA-ENTACT_AGILENT002198
RECORD_TITLE: Elzasonan; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-0002-0000900000-fc563dcf068967685c73
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
448.101165 99.999997 999
//