ACCESSION: MSBNK-EPA-ENTACT_AGILENT001139
RECORD_TITLE: SR271425; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: SR271425
CH$NAME: DTXSID8047347
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₇N₃O₃S
CH$EXACT_MASS: 413.1773124804
CH$SMILES: COC1C=CC2SC3C(=C(C=CC=3CNC=O)NCCN(CC)CC)C(=O)C=2C=1
CH$IUPAC: InChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-18-8-6-15(13-23-14-26)22-20(18)21(27)17-12-16(28-3)7-9-19(17)29-22/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26)
CH$LINK: CAS 155990-20-8
CH$LINK: INCHIKEY GWLFIMOOGVXSMZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9909677

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$FOCUSED_ION: PRECURSOR_M/Z 414.1845889321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0udi-0900000000-488a18cfe484f719f7af
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  44.049476 1.249647 12
  72.080776 2.134848 21
  100.112076 100 999
  296.073976 7.192742 71
  341.09544 2.496424 24
  414.184589 5.542193 55
//