ACCESSION: MSBNK-EPA-ENTACT_AGILENT001134
RECORD_TITLE: SR271425; ESI-QTOF; MS2; CE: 10; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: PRECURSOR_M/Z 412.1700360287
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-03dl-5001900000-89cb51e1afba83a512d1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.998537 50.786754 507
  42.022347 1.079405 10
  44.014187 4.977301 49
  72.045487 2.208061 22
  296.075073 1.596845 15
  313.065237 1.033004 10
  339.080887 2.203024 22
  340.085341 1.323097 13
  355.108816 1.306211 13
  355.148572 3.243966 32
  369.164222 5.026308 50
  412.170036 100.000001 999
//