ACCESSION: MSBNK-EPA-ENTACT_AGILENT001728
RECORD_TITLE: PD 0343701; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PD 0343701
CH$NAME: DTXSID7047271
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₃₀N₄OS
CH$EXACT_MASS: 434.2140323389
CH$SMILES: CC1=CC(CCN2CCN(CC2)C2=NSC3=CC=CC=C32)=CC2=C1NC(=O)CC2(C)C
CH$IUPAC: InChI=1S/C25H30N4OS/c1-17-14-18(15-20-23(17)26-22(30)16-25(20,2)3)8-9-28-10-12-29(13-11-28)24-19-6-4-5-7-21(19)31-27-24/h4-7,14-15H,8-13,16H2,1-3H3,(H,26,30)
CH$LINK: CAS 676116-04-4
CH$LINK: INCHIKEY SRAQFALNAGNAQE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9984487

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$FOCUSED_ION: PRECURSOR_M/Z 433.2067558872
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-9100000000-6612282e67a8ab5714e2
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  41.039674 1.159031 11
  43.018938 2.182323 21
  57.034588 7.831264 78
  59.01251 99.999999 999
  59.037662 1.942766 19
  59.050238 1.30777 13
  69.034588 13.815771 138
  71.01251 4.421099 44
  79.018938 4.374993 43
  81.033246 1.761873 17
  85.02816 35.718862 356
  97.02816 11.126861 111
  105.070974 2.240771 22
  133.065888 17.497904 174
  143.086624 1.271793 12
  159.081539 1.289758 12
  163.075111 3.194403 31
  189.090761 1.204368 12
  201.115913 11.205988 111
  433.206756 2.715959 27
//