ACCESSION: MSBNK-EPA-ENTACT_AGILENT001727
RECORD_TITLE: PD 0343701; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0a4r-9200100000-34bc936a9983a58f92f1
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  43.017596 2.171354 21
  55.018938 1.144411 11
  59.01251 100.000003 999
  59.037662 1.565687 15
  69.033246 2.629869 26
  71.01251 6.126339 61
  85.02816 82.131631 820
  85.064546 1.386478 13
  86.035985 1.009944 10
  87.04381 3.016519 30
  89.027098 2.609433 26
  97.02816 31.192758 311
  109.02816 2.22295 22
  115.042748 20.968074 209
  127.042748 1.750673 17
  133.065888 23.165548 231
  145.05197 13.576215 135
  147.081539 1.820886 18
  163.078481 1.523264 15
  183.083567 1.717853 17
  189.090761 3.502607 34
  219.105348 2.292893 22
  279.125135 5.40605 54
  433.206756 26.140454 261
//