Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive (T3D3497)
Spectrum Details
| T3DB ID: | T3D3497 |
|---|---|
| Compound Name: | Clindamycin |
| Derivative IUPAC Name: | (2S,4R)-N-{2-chloro-1-[(2R,3S,4S,5R,6R)-6-(methylsulfanyl)-3,4,5-tris[(trimethylsilyl)oxy]oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide |
| Derivative SMILES: | CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)N(C)C1 |
| Derivative InChIKey: | InChIKey=KNWRANWQYPIVSF-CEFDCSDFSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
| Splash Key: | splash10-004i-9821028000-cf121bc5f21859a54a2d |
| 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: | C27H57ClN2O5SSi3 |
| Molecular Weight (Monoisotopic Mass): | 640.298 Da |
| Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)N(C)C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 753 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 753 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 ]