ACCESSION: MSBNK-EPA-ENTACT_AGILENT000304
RECORD_TITLE: PharmaGSID_48172; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PharmaGSID_48172
CH$NAME: DTXSID1048172
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₄N₄O₃S
CH$EXACT_MASS: 436.1569113921
CH$SMILES: O=C1C2C=CC=CC=2C(=O)N1CCC1N=C(ON=1)C1=CC=C(CN2CCCCCC2)S1
CH$IUPAC: InChI=1S/C23H24N4O3S/c28-22-17-7-3-4-8-18(17)23(29)27(22)14-11-20-24-21(30-25-20)19-10-9-16(31-19)15-26-12-5-1-2-6-13-26/h3-4,7-10H,1-2,5-6,11-15H2
CH$LINK: INCHIKEY QUKKMGJVXHURCY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:60196440

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$FOCUSED_ION: PRECURSOR_M/Z 437.1641878438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-0900000000-1235e1bf3c1ee23006a8
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  96.002822 2.881552 28
  97.010647 6.221154 62
  98.096426 6.787634 67
  110.005896 1.657277 16
  121.010647 1.536485 15
  122.005896 1.234909 12
  123.026297 1.255561 12
  123.997737 6.660204 66
  129.033491 2.951487 29
  130.028088 5.155328 51
  137.016795 1.363787 13
  138.000811 4.929672 49
  147.044056 20.592631 205
  148.021546 11.551316 115
  160.039305 10.991738 109
  163.032445 1.87495 18
  164.015118 2.752514 27
  165.01171 1.800454 17
  172.037962 1.014048 10
  174.054955 100.000003 999
  174.103916 2.457078 24
  174.125046 1.353315 13
  175.050204 10.65247 106
  191.02736 6.473735 64
  199.050204 1.40282 14
  242.056018 7.067735 70
  310.064474 1.748632 17
  338.058698 8.798595 87
//