ACCESSION: MSBNK-EPA-ENTACT_AGILENT001731
RECORD_TITLE: PD 0343701; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-004j-7790200000-91e81829252885ff5045
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  59.01251 43.06699 430
  69.033246 1.059811 10
  85.02816 44.21857 441
  97.02816 10.373227 103
  115.042748 22.985509 229
  127.042748 4.395239 43
  133.065888 17.185961 171
  134.064508 1.078183 10
  145.05197 40.10094 400
  163.078481 1.262629 12
  189.094131 2.731716 27
  219.105348 8.29966 82
  279.125135 100.000002 999
  279.186672 1.562947 15
  280.125749 2.697577 26
  433.206756 28.021566 279
//