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Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (T3D2809)
Spectrum Details
T3DB ID: | T3D2809 |
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Compound Name: | Oxycodone |
Derivative IUPAC Name: | (1S,5R,13R,17S)-10-methoxy-4-methyl-17-[(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: | COC1=CC=C2C[C@H]3N(C)CC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O[Si](C)(C)C |
Derivative InChIKey: | InChIKey=WFDDQATWISHSQB-MBPVOVBZSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
Splash Key: | splash10-00fr-9538000000-1b9bf2a9c0682b6738c4 |
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 |
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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: | C21H29NO4Si |
Molecular Weight (Monoisotopic Mass): | 387.187 Da |
Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC=C2C[C@H]3N(C)CC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O[Si](C)(C)C)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 747 Bytes |
Generated list of m/z values for the spectrum (TXT) | Download file | 747 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 ]