ACCESSION: MSBNK-EPA-ENTACT_AGILENT001136
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

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$SPLASH: splash10-0006-9001000000-53b710c350b2efc1af7f
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  41.998537 99.999997 999
  42.022347 1.982349 19
  42.034923 1.388663 13
  44.014187 20.145413 201
  50.991009 1.257248 12
  72.045487 3.70253 36
  244.137673 1.202714 12
  255.048524 2.197114 21
  264.054041 2.068407 20
  269.051598 2.011093 20
  278.064508 2.453464 24
  283.063877 1.123302 11
  354.129514 1.027589 10
  355.112187 1.95547 19
  355.148572 9.414309 94
  364.166665 1.751046 17
  369.164222 2.935723 29
  397.146561 3.04728 30
  412.170036 5.748813 57
//