ACCESSION: MSBNK-EPA-ENTACT_AGILENT002160
RECORD_TITLE: Ilepatril; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Ilepatril
CH$NAME: DTXSID7047356
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₈N₂O₅S
CH$EXACT_MASS: 432.1718927495
CH$SMILES: CC(=O)SC(C(C)C)C(=O)NC1CC2C=CC=CC=2C2CCCC(C(O)=O)N2C1=O
CH$IUPAC: InChI=1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)
CH$LINK: CAS 473289-62-2
CH$LINK: INCHIKEY FXKFFTMLFPWYFH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9824131

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$FOCUSED_ION: PRECURSOR_M/Z 433.1791692012
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00m1-0539100000-685b5cd64de6f397110e
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  43.017841 2.68905 26
  55.054227 1.351225 13
  69.033491 2.366963 23
  89.041947 10.665732 106
  107.085527 1.289938 12
  111.044056 1.042294 10
  119.085527 33.181018 331
  120.089329 19.852987 198
  128.070605 1.054192 10
  129.054621 2.184766 21
  131.052512 43.711431 436
  135.080441 13.34059 133
  136.084244 8.281896 82
  147.065185 1.556149 15
  158.096426 1.791712 17
  159.047427 12.916843 129
  169.101177 2.432352 24
  182.096426 1.028709 10
  184.112076 61.351625 612
  186.127726 1.410928 14
  201.138625 9.010011 90
  216.101905 3.837962 38
  228.101905 3.12387 31
  229.13354 20.648682 206
  230.117555 59.728696 596
  240.101905 1.589763 15
  247.144104 3.950592 39
  257.128454 4.748407 47
  258.11247 1.484692 14
  271.144104 2.079195 20
  275.139019 29.281013 292
  299.139019 1.785006 17
  311.175404 5.899776 58
  317.168211 12.314831 123
  327.152561 1.188601 11
  345.163125 99.999998 999
  346.164899 1.560931 15
  357.180884 1.870936 18
  359.178775 25.551912 255
  373.15804 58.796271 587
  374.165865 1.133815 11
  387.17369 93.597962 935
  388.181515 1.610855 16
  391.168605 15.554062 155
  415.168605 54.903799 548
  433.179169 5.981748 59
//