ACCESSION: MSBNK-EPA-ENTACT_AGILENT000333
RECORD_TITLE: CJ-013610; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: CJ-013610
CH$NAME: DTXSID2047272
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₃N₃O₂S
CH$EXACT_MASS: 393.1510977305
CH$SMILES: CC1=NC=CN1C1C=CC(=CC=1)SC1C=C(C=CC=1)C1(CCOCC1)C(N)=O
CH$IUPAC: InChI=1S/C22H23N3O2S/c1-16-24-11-12-25(16)18-5-7-19(8-6-18)28-20-4-2-3-17(15-20)22(21(23)26)9-13-27-14-10-22/h2-8,11-12,15H,9-10,13-14H2,1H3,(H2,23,26)
CH$LINK: CAS 249296-43-3
CH$LINK: INCHIKEY VPTONMHDLLMOOV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9935274

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$FOCUSED_ION: PRECURSOR_M/Z 394.1583741822
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014i-0009000000-be4e40a6edae33013f78
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  117.0573006505 1.810236 18
  129.0698767069 1.617588 16
  148.0215463486 2.566657 25
  158.0838497536 1.241853 12
  162.0371964124 5.030018 50
  189.0480954517 2.812769 28
  280.102870675 1.6667 16
  291.0950456431 5.727063 57
  292.102870675 5.38184 53
  305.1106957069 1.234991 12
  319.1263457707 100 999
  321.1056103292 1.701245 16
  349.1369104568 8.266113 82
  394.1583741822 25.26165 252
//