MassBank Record: MSBNK-EPA-ENTACT_AGILENT001729

PD 0343701; ESI-QTOF; MS2; CE: 10; [M+H]+

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ACCESSION: MSBNK-EPA-ENTACT_AGILENT001729
RECORD_TITLE: PD 0343701; ESI-QTOF; MS2; CE: 10; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

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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

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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 10

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

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PK$SPLASH: splash10-000i-0000900000-99441ee523f851b26ccc
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  216.136948 1.999134 19
  435.221309 100 999
//