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Spectrum Details
T3DB ID:T3D2809
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
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 DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file747 Bytes
Generated list of m/z values for the spectrum (TXT)Download file747 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
  1. 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 ]