Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (MMDBc0029624)
Spectrum Details
| MiMe ID: | MMDBc0029624 |
|---|---|
| Compound Name: | Thymidine 5'-triphosphate |
| Derivative IUPAC Name: | {[hydroxy({[hydroxy({[(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid |
| Derivative SMILES: | CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)[NH]C1=O |
| Derivative InChIKey: | InChIKey=KXZVGKAWFBXKJE-HBNTYKKESA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-00dl-9305110000-bbc51754a929afc4eb54 |
| 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: | C13H25N2O14P3Si |
| Molecular Weight (Monoisotopic Mass): | 554.029 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)[NH]C1=O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 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 ]