Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (T3D4788)
Spectrum Details
| T3DB ID: | T3D4788 |
|---|---|
| Compound Name: | Simvastatin |
| Derivative IUPAC Name: | (1S,3R,7S,8S,8aR)-3,7-dimethyl-8-{2-[(2R,4R)-6-oxo-4-[(trimethylsilyl)oxy]oxan-2-yl]ethyl}-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate |
| Derivative SMILES: | CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C)CC(=O)O3)[C@H]21 |
| Derivative InChIKey: | InChIKey=SUEDSISDIUMYSI-MDENKYSMSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-00b9-9137500000-2fdfacbca82ff764afb2 |
| 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: | C28H46O5Si |
| Molecular Weight (Monoisotopic Mass): | 490.311 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C)CC(=O)O3)[C@H]21)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 756 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 ]