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Spectrum Details
T3DB ID:T3D4292
Compound Name:Orotic acid
Derivative IUPAC Name:trimethylsilyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
Derivative SMILES:C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)[NH]1
Derivative InChIKey:InChIKey=AZAXMVFLYCECBB-UHFFFAOYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-0229-9850000000-8164142820eb5162e753
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:C8H12N2O4Si
Molecular Weight (Monoisotopic Mass):228.057 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)[NH]1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file744 Bytes
Generated list of m/z values for the spectrum (TXT)Download file744 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 ]