ACCESSION: MSBNK-EPA-ENTACT_AGILENT002158
RECORD_TITLE: Ilepatril; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-0159-0103900000-5d7839491f90596c7dca
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  89.041947 1.020933 10
  119.085527 10.634664 106
  120.089329 5.874459 58
  131.052512 3.626754 36
  135.080441 2.393121 23
  136.084244 1.423572 14
  159.047427 2.221047 22
  184.112076 4.837807 48
  229.13354 1.578171 15
  230.117555 6.397453 63
  257.128454 1.725387 17
  275.139019 8.478023 84
  281.13835 1.294118 12
  282.140302 1.943582 19
  345.163125 10.041528 100
  359.178775 2.007678 20
  373.15804 18.317205 182
  387.17369 21.786089 217
  391.168605 13.341918 133
  415.168605 94.382783 942
  416.17643 2.025654 20
  433.179169 100.000005 999
//