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Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (T3D4292)
Spectrum Details
T3DB ID: | T3D4292 |
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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 |
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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 Description | Download | File Size |
---|---|---|
List of m/z values for the spectrum (TXT) | Download file | 744 Bytes |
Generated list of m/z values for the spectrum (TXT) | Download file | 744 Bytes |
mzML formatted file (MZML) | Download file | 4.68 KB |
References
- 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 ]