ACCESSION: MSBNK-EPA-ENTACT_AGILENT000513
RECORD_TITLE: PharmaGSID_48506; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PharmaGSID_48506
CH$NAME: DTXSID5048506
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₂ClN₃O₃S
CH$EXACT_MASS: 407.1070400309
CH$SMILES: CS(=O)(=O)C1=CC=C(C=C1Cl)C(CC1CCCC1)C(=O)NC1C=NC=CN=1
CH$IUPAC: InChI=1S/C19H22ClN3O3S/c1-27(25,26)17-7-6-14(11-16(17)20)15(10-13-4-2-3-5-13)19(24)23-18-12-21-8-9-22-18/h6-9,11-13,15H,2-5,10H2,1H3,(H,22,23,24)
CH$LINK: CAS 588941-45-1
CH$LINK: INCHIKEY QULLOTSYPAOTIW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:59086459

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 406.0997635792
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000i-0090000000-502833b535a47805eb53
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  34.969401 7.127155 71
  63.962449 2.587867 25
  94.041071 1.929854 19
  185.133574 5.818147 58
  249.095474 4.205997 42
  285.072152 100.000004 999
  285.137042 3.83405 38
  285.160852 1.732611 17
//