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 DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file753 Bytes
Generated list of m/z values for the spectrum (TXT)Download file753 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 ]