ACCESSION: MSBNK-Univ_Connecticut-CO000164
RECORD_TITLE: Enalaprilat; LC-ESI-QTOF; MS2; CE:40 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$NAME: Enalaprilat
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₄N₂O₅
CH$EXACT_MASS: 348.16852
CH$SMILES: [H]OC(=O)C([H])(N([H])C([H])(C([H])([H])[H])C(=O)N(C([H])([H])2)C([H])(C(=O)O[H])C([H])([H])C([H])([H])2)C([H])([H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14+,15+/m0/s1
CH$LINK: PUBCHEM CID:5362033
CH$LINK: INCHIKEY LZFZMUMEGBBDTC-NWANDNLSSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 349.17646
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014l-5900000000-e4610d537b272c8a62ad
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.0505 1551.897 155
  70.0657 894.539 89
  74.0249 125.115 12
  91.0549 8920.383 891
  102.0559 2892.872 289
  105.071 180.409 18
  115.0551 306.169 31
  116.0712 484.368 48
  117.0705 10000 999
  134.0974 1390.371 139
  143.0866 120.863 12
  160.1132 1920.592 192
  206.1185 219.258 22
//