Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive (T3D2911)
Spectrum Details
| T3DB ID: | T3D2911 |
|---|---|
| Compound Name: | Nalbuphine |
| Derivative IUPAC Name: | (1S,5R,13R,14S,17S)-4-(cyclobutylmethyl)-10,14,17-tris[(trimethylsilyl)oxy]-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18)-triene |
| Derivative SMILES: | C[Si](C)(C)OC1=CC=C2C[C@H]3N(CC4CCC4)CC[C@]45C2=C1O[C@H]4[C@@H](O[Si](C)(C)C)CC[C@@]35O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=MDKVPTBHJZRSKX-VOULMWPJSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
| Splash Key: | splash10-0a6r-7200190000-d65993f303318329695e |
| 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: | C30H51NO4Si3 |
| Molecular Weight (Monoisotopic Mass): | 573.313 Da |
| Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=C2C[C@H]3N(CC4CCC4)CC[C@]45C2=C1O[C@H]4[C@@H](O[Si](C)(C)C)CC[C@@]35O[Si](C)(C)C)
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 ]