ACCESSION: MSBNK-EPA-ENTACT_AGILENT001187
RECORD_TITLE: UK-343664; ESI-QTOF; MS2; CE: 40; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 564.2398469358
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-006t-0019280000-cd7ecbb6b50e8918eebf
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  41.998537 2.864024 28
  238.084667 1.142385 11
  253.072447 2.362028 23
  254.082267 2.634225 26
  268.097917 1.176682 11
  294.091095 3.716581 37
  295.121392 2.199368 21
  311.117644 1.42404 14
  345.123123 100.000004 999
  345.191872 1.038069 10
  346.060857 1.356931 13
  346.125766 3.760185 37
  387.170074 8.641933 86
  415.118707 2.502029 24
  415.153755 3.100995 30
  429.134357 2.030881 20
  430.143524 20.211222 201
  431.143487 1.070202 10
  443.150007 1.214653 12
  471.178627 1.739045 17
  522.192897 95.125816 950
  523.197351 4.616892 46
  564.239847 7.197015 71
//