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Spectrum Details
HMDB ID:HMDB0061720
Compound Name:Temocapril
Derivative IUPAC Name:Not Available
Derivative SMILES:CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CS[C@H](C2=CC=CS2)CN(CC(=O)O[Si](C)(C)C)C1=O
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - Temocapril GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-004i-3200910000-b52f07bd2a96ae84f2c2
Notes:This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification.
Spectrum View
Experimental Conditions
Ionization Mode:Positive
Ionization Energy:70 eV
Chromatography Type:Gas Chromatography Column (GC)
Instrument Type:Single quadrupole, spectrum predicted by CFM-ID(EI)
Mass Resolution:0.0001 Da
Molecular Formula:C26H36N2O5S2Si
Molecular Weight (Monoisotopic Mass):548.183 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CS[C@H](C2=CC=CS2)CN(CC(=O)O[Si](C)(C)C)C1=O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file752 Bytes
Generated list of m/z values for the spectrum (TXT)Download file752 Bytes
mzML formatted file (MZML)Download file4.66 KB
References
  1. Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]