ACCESSION: MSBNK-Univ_Connecticut-CO000163
RECORD_TITLE: Enalaprilat; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0o6r-1920000000-74c7f92a5ea85b381ced
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0502 961.028 96
  70.0652 605.567 60
  91.0548 2095.075 209
  102.0552 6764.454 676
  105.0704 109.486 11
  116.0705 1501.285 150
  117.0698 8423.983 842
  134.0966 3755.889 375
  144.0801 199.636 20
  160.1118 10000 999
  162.1287 120.128 12
  178.123 521.627 52
  188.1068 105.246 11
  206.1171 7783.726 778
  232.133 281.585 28
  303.1692 859.315 86
//