Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (T3D2864)
Spectrum Details
| T3DB ID: | T3D2864 |
|---|---|
| Compound Name: | Naltrexone |
| Derivative IUPAC Name: | (1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-bis[(trimethylsilyl)oxy]-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18)-trien-14-one |
| Derivative SMILES: | C[Si](C)(C)OC1=CC=C2C[C@H]3N(CC4CC4)CC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=XWMVZKJCCVNEQC-CBRSEMLDSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-00bc-9601600000-928a74224d18c2ec3c94 |
| 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: | C26H39NO4Si2 |
| Molecular Weight (Monoisotopic Mass): | 485.242 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=C2C[C@H]3N(CC4CC4)CC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 748 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 748 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 ]