ACCESSION: MSBNK-Univ_Connecticut-CO000338
RECORD_TITLE: Perindopril; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Perindopril
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₃₂N₂O₅
CH$EXACT_MASS: 368.23112
CH$SMILES: [H]OC(=O)C([H])(C([H])([H])1)N(C(=O)C([H])(C([H])([H])[H])N([H])C([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])2)C([H])(C([H])([H])C([H])([H])C([H])([H])2)1
CH$IUPAC: InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1
CH$LINK: PUBCHEM CID:107807
CH$LINK: INCHIKEY IPVQLZZIHOAWMC-QXKUPLGCSA-N
CH$LINK: COMPTOX DTXSID6023440

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 369.23906
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dj-7900000000-dc50eedc67fa88273cb6
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0499 167.599 17
  72.0812 1698.208 170
  73.0655 283.441 28
  74.0236 124.229 12
  98.0974 7763.441 776
  124.1129 429.749 43
  144.1025 225.52 23
  144.1389 266.38 27
  170.1185 1842.294 184
  172.134 10000 999
  295.2022 443.943 44
//