ACCESSION: MSBNK-EPA-ENTACT_AGILENT001135
RECORD_TITLE: SR271425; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0006-9031000000-510ed1c776485007df41
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  41.998537 100.000003 999
  42.022347 1.944303 19
  42.034923 1.136674 11
  44.014187 26.886799 268
  72.045487 5.39382 53
  174.043476 1.034281 10
  213.000231 1.058115 10
  213.01799 1.166544 11
  226.029837 4.211061 42
  235.051301 4.104152 41
  240.012473 10.52891 105
  240.041465 2.917683 29
  251.037662 1.305777 13
  253.020298 1.492777 14
  254.028123 5.201284 51
  255.035948 4.623048 46
  264.054041 9.942969 99
  265.020298 1.308167 13
  321.160852 1.327117 13
  339.090092 1.187623 11
  340.103968 1.369904 13
  340.125097 6.447513 64
  355.148572 6.385885 63
//