ACCESSION: MSBNK-Univ_Connecticut-CO000340
RECORD_TITLE: Perindopril; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0002-9000000000-4d9452d99f1522107772
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0544 772.442 77
  56.0497 2593.037 259
  69.0693 759.771 76
  70.0652 252.368 25
  72.081 1128.051 113
  73.0647 385.888 39
  74.0237 483.794 48
  79.0556 132.36 13
  81.0704 550.754 55
  98.0968 10000 999
  124.1127 871.549 87
  172.1339 132.813 13
//