MassBank Record: MSBNK-Univ_Connecticut-CO000164
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
//