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Spectrum Details
T3DB ID:T3D3492
Compound Name:Cephalosporin
Derivative IUPAC Name:trimethylsilyl (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-5-oxo-5-[(trimethylsilyl)oxy]pent-2-enamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Derivative SMILES:C[Si](C)(C)OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)C1=CSC(N)=N1
Derivative InChIKey:InChIKey=GOKUZALOEHPMLB-QITSMYJKSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-007c-5112290000-67c5009b631f19f5afd3
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:C21H30N4O6S2Si2
Molecular Weight (Monoisotopic Mass):554.115 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)C1=CSC(N)=N1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file749 Bytes
Generated list of m/z values for the spectrum (TXT)Download file749 Bytes
mzML formatted file (MZML)Download file4.68 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 ]