ACCESSION: MSBNK-Univ_Connecticut-CO000159
RECORD_TITLE: Enalapril; 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$NAME: Enalapril
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₈N₂O₅
CH$EXACT_MASS: 376.19982
CH$SMILES: [H]OC(=O)C([H])(C([H])([H])1)N(C(=O)C([H])(C([H])([H])[H])N([H])C([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])C([H])([H])1
CH$IUPAC: InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)
CH$LINK: PUBCHEM CID:3222
CH$LINK: INCHIKEY GBXSMTUPTTWBMN-UHFFFAOYSA-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$FOCUSED_ION: PRECURSOR_M/Z 377.20776
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014l-3900000000-831f7c6baf36a34ab371
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0505 1287.017 129
  70.0653 240.288 24
  73.065 596.442 60
  91.0544 5476.861 547
  102.0549 1809.481 181
  105.0703 167.098 17
  115.0542 228.69 23
  116.0706 185.114 18
  117.0695 10000 999
  130.0861 2387.119 238
  134.0962 1337.687 134
  143.0852 123.522 12
  160.1118 3275.532 327
  234.1477 330.368 33
//