MassBank Record: CO000160

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Enalapril; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000160
RECORD_TITLE: Enalapril; 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$NAME: Enalapril
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H28N2O5
CH$EXACT_MASS: 376.19981999999998834027792327105998992919921875
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$LINK: INCHIKEY GBXSMTUPTTWBMN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3222

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$FOCUSED_ION: PRECURSOR_M/Z 377.20776
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kf-9700000000-3d260e1b1a0030232fc8
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.0508 999.269 100
  70.0657 296.273 30
  73.0654 221.422 22
  91.0546 10000 999
  102.0555 875.039 87
  105.071 142.395 14
  115.0551 752.584 75
  117.0703 6818.039 681
  128.0632 105.021 10
  130.0867 325.817 33
  134.0972 196.054 20
  160.1131 417.267 42
//