Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive (T3D2692)
Spectrum Details
| T3DB ID: | T3D2692 |
|---|---|
| Compound Name: | Calcitriol |
| Derivative IUPAC Name: | {[(1R,3Z,5S)-3-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methyl-6-[(trimethylsilyl)oxy]heptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidene-5-[(trimethylsilyl)oxy]cyclohexyl]oxy}trimethylsilane |
| Derivative SMILES: | C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=JOOSMFXXTXTDOD-KLSZICSCSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
| Splash Key: | splash10-014i-2200139000-8f9b07740968867d2e47 |
| 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: | C36H68O3Si3 |
| Molecular Weight (Monoisotopic Mass): | 632.448 Da |
| Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 758 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 758 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 ]