Spectrum Details
T3DB ID:T3D2800
Compound Name:Quinine
Derivative IUPAC Name:4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl][(trimethylsilyl)oxy]methyl]-6-methoxyquinoline
Derivative SMILES:C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O[Si](C)(C)C)C1=CC=NC2=CC=C(OC)C=C12
Derivative InChIKey:InChIKey=UKECXMWGKYEZPW-BSWISCRUSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-05g0-7947000000-ee233460f7e7fbb00ca7
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:C23H32N2O2Si
Molecular Weight (Monoisotopic Mass):396.223 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O[Si](C)(C)C)C1=CC=NC2=CC=C(OC)C=C12)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file754 Bytes
Generated list of m/z values for the spectrum (TXT)Download file754 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 ]