ACCESSION: MSBNK-EPA-ENTACT_AGILENT001188
RECORD_TITLE: UK-343664; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: UK-343664
CH$NAME: DTXSID1047289
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₃₅N₇O₄S
CH$EXACT_MASS: 565.2471233875
CH$SMILES: CCCOC1C=CC(=CC=1C1NC(=O)C2=NN(CC3=CC=CC=N3)C(CC)=C2N=1)S(=O)(=O)N1CCN(CC1)CC
CH$IUPAC: InChI=1S/C28H35N7O4S/c1-4-17-39-24-11-10-21(40(37,38)34-15-13-33(6-3)14-16-34)18-22(24)27-30-25-23(5-2)35(32-26(25)28(36)31-27)19-20-9-7-8-12-29-20/h7-12,18H,4-6,13-17,19H2,1-3H3,(H,30,31,36)
CH$LINK: CAS 215297-27-1
CH$LINK: INCHIKEY NIBCDDKWFDEBEP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9959619

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 20

MS$FOCUSED_ION: PRECURSOR_M/Z 566.2543998392
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014i-0002090000-6c7e31138ebcc72baa40
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  113.107325 1.214741 12
  245.152264 2.135957 21
  261.219949 2.067528 20
  311.291772 1.965464 19
  315.230514 26.817203 267
  566.2544 100 999
//