ACCESSION: MSBNK-EPA-ENTACT_AGILENT001055
RECORD_TITLE: CP-465394; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: CP-465394
CH$NAME: DTXSID9047255
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₈N₂O₅S
CH$EXACT_MASS: 408.1718927495
CH$SMILES: CC(C)C1=CC=CC(C(C)C)=C1NC(=O)NS(=O)(=O)C1=CC(=CO1)C(C)(C)O
CH$IUPAC: InChI=1S/C20H28N2O5S/c1-12(2)15-8-7-9-16(13(3)4)18(15)21-19(23)22-28(25,26)17-10-14(11-27-17)20(5,6)24/h7-13,24H,1-6H3,(H2,21,22,23)
CH$LINK: INCHIKEY MRKXXRUHPFFURP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:60196399

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$FOCUSED_ION: PRECURSOR_M/Z 409.1791692012
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000i-8900000000-c8ee80d707f2f5f427c7
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  41.038577 9.386414 93
  43.017841 9.327162 93
  43.054227 1.349222 13
  53.038577 8.212799 82
  55.017841 2.129944 21
  55.054227 1.102966 11
  59.049141 1.433856 14
  63.985161 12.789933 127
  66.046402 1.107957 11
  67.054227 5.09988 50
  68.049476 11.866531 118
  68.997106 1.147554 11
  69.033491 1.633939 16
  69.069877 3.495035 34
  77.038577 9.945277 99
  79.054227 50.629559 505
  80.062052 23.353495 233
  81.033491 1.33853 13
  81.057301 3.60703 36
  81.069877 18.033002 180
  82.065126 1.137975 11
  83.049141 1.363723 13
  91.054227 2.061954 20
  94.065126 15.091711 150
  95.049141 4.258635 42
  96.080776 3.79761 37
  97.064791 10.848669 108
  107.049141 6.797075 67
  108.056966 11.740965 117
  120.080776 2.623024 26
  123.044056 4.381058 43
  124.07569 3.727199 37
  125.059706 1.198241 11
  133.101177 1.168445 11
  134.096426 1.974156 19
  136.112076 17.358036 173
  144.080776 3.595871 35
  160.00629 46.343191 462
  162.08866 1.106049 11
  162.127726 1.192147 11
  171.011041 4.42265 44
  178.159026 4.470642 44
  186.127726 4.447006 44
  188.03759 100.000003 999
  189.020915 15.244161 152
  214.016855 1.173919 11
//