Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (T3D2932)
Spectrum Details
| T3DB ID: | T3D2932 |
|---|---|
| Compound Name: | Buprenorphine |
| Derivative IUPAC Name: | (1S,2R,6S,14R,15R,16S)-3-(cyclopropylmethyl)-16-[(2S)-3,3-dimethyl-2-[(trimethylsilyl)oxy]butan-2-yl]-15-methoxy-11-[(trimethylsilyl)oxy]-13-oxa-3-azahexacyclo[13.2.2.1²,⁸.0¹,⁶.0⁶,¹⁴.0⁷,¹²]icosa-7(12),8,10-triene |
| Derivative SMILES: | CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O[Si](C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O[Si](C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5 |
| Derivative InChIKey: | InChIKey=TYDZIAPVRXMNMY-PNIVXHRMSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-05g4-9000120000-df9796e1ae0815a47d9b |
| 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: | C35H57NO4Si2 |
| Molecular Weight (Monoisotopic Mass): | 611.383 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O[Si](C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O[Si](C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 759 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 759 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 ]