ACCESSION: MSBNK-EPA-ENTACT_AGILENT000306
RECORD_TITLE: PharmaGSID_48172; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PharmaGSID_48172
CH$NAME: DTXSID1048172
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₄N₄O₃S
CH$EXACT_MASS: 436.1569113921
CH$SMILES: O=C1C2C=CC=CC=2C(=O)N1CCC1N=C(ON=1)C1=CC=C(CN2CCCCCC2)S1
CH$IUPAC: InChI=1S/C23H24N4O3S/c28-22-17-7-3-4-8-18(17)23(29)27(22)14-11-20-24-21(30-25-20)19-10-9-16(31-19)15-26-12-5-1-2-6-13-26/h3-4,7-10H,1-2,5-6,11-15H2
CH$LINK: INCHIKEY QUKKMGJVXHURCY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:60196440

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$FOCUSED_ION: PRECURSOR_M/Z 437.1641878438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000i-0109000000-ac6deb8b848bcc23d83a
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  98.096426 7.475327 74
  148.021546 1.277906 12
  174.053612 7.808983 78
  175.050204 2.414528 24
  191.02736 1.271202 12
  338.058698 100.000001 999
  338.128789 3.255232 32
  338.155969 1.70752 17
  339.05866 1.236862 12
  437.164188 9.057752 90
//