Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive (T3D2680)
Spectrum Details
| T3DB ID: | T3D2680 |
|---|---|
| Compound Name: | Rosuvastatin |
| Derivative IUPAC Name: | trimethylsilyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-bis[(trimethylsilyl)oxy]hept-6-enoate |
| Derivative SMILES: | CC(C)C1=NC(N(C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=WNLDBJJXPPQEHD-FWVSZTCYSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
| Splash Key: | splash10-001i-3000019000-fe48b7ae5cb710394f30 |
| 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: | C31H52FN3O6SSi3 |
| Molecular Weight (Monoisotopic Mass): | 697.287 Da |
| Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC(C)C1=NC(N(C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 752 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 ]