ACCESSION: MSBNK-EPA-ENTACT_AGILENT002159
RECORD_TITLE: Ilepatril; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-001i-2930000000-7887effba0588e19f311
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  43.017841 14.447304 144
  55.054227 5.291198 52
  56.049476 4.902125 48
  69.033491 2.636341 26
  83.049141 1.096762 10
  85.028406 1.113742 11
  89.041947 37.885589 378
  91.054227 1.495994 14
  107.085527 6.45959 64
  108.093352 3.067826 30
  119.085527 12.684419 126
  120.089329 6.164233 61
  128.070605 1.08226 10
  129.069877 1.11484 11
  131.052512 18.959007 189
  131.085527 1.53886 15
  135.080441 4.042377 40
  136.084244 2.442752 24
  141.069877 7.034199 70
  143.085527 1.059801 10
  146.096426 4.125502 41
  156.080776 3.230833 32
  158.096426 10.607245 105
  167.085527 4.453737 44
  169.101177 2.768333 27
  170.096426 2.166459 21
  182.096426 7.060038 70
  184.112076 99.999998 999
  184.157015 2.399761 23
  184.182167 1.400608 13
  186.127726 4.872059 48
  201.138625 5.482 54
  202.122641 5.364891 53
  212.10699 1.481095 14
  216.101905 2.806618 28
  228.101905 10.964303 109
  229.13354 6.271882 62
  230.117555 56.645486 565
  247.144104 2.52199 25
  317.168211 3.790962 37
  345.163125 2.702178 26
//