ACCESSION: MSBNK-EPA-ENTACT_AGILENT001730
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 435.2213087906
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014i-0190000000-a778936c10644c8539cb
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.069877 5.660929 56
  132.080776 6.458254 64
  160.074348 9.239832 92
  174.127726 2.601664 25
  177.048095 2.219283 22
  186.089998 1.339635 13
  201.113473 1.4772 14
  216.136948 99.999999 999
  216.194463 5.057201 50
  216.207039 2.821752 28
  232.088266 1.197362 11
//