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Spectrum Details
HMDB ID:HMDB0015484
Compound Name:Cefacetrile
Derivative IUPAC Name:Not Available
Derivative SMILES:CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - Cefacetrile GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-00dl-9112000000-6e8c2ec31c199d3db4e7
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:C16H21N3O6SSi
Molecular Weight (Monoisotopic Mass):411.092 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file755 Bytes
Generated list of m/z values for the spectrum (TXT)Download file755 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 ]