ACCESSION: MSBNK-Univ_Connecticut-CO000162
RECORD_TITLE: Enalaprilat; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-0193000000-eecfc31c4ef3632d16ff
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  102.0549 359.935 36
  116.0705 404.29 40
  117.0701 132.085 13
  134.0964 131.794 13
  160.1118 667.515 67
  206.1157 10000 999
  303.1681 2615.888 261
  349.1754 1018.724 102
//