Spectrum Details
T3DB ID:Not Available
Compound Name:Not Available
Derivative IUPAC Name:(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenyl-3-[(trimethylsilyl)oxy]propanoate
Derivative SMILES:CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO[Si](C)(C)C)C1=CC=CC=C1)C2
Derivative InChIKey:InChIKey=ZYDHKQGYYADXRL-ULNPTZJRSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-0006-4900000000-d0c3228da9df55297f7b
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:C20H31NO3Si
Molecular Weight (Monoisotopic Mass):361.207 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO[Si](C)(C)C)C1=CC=CC=C1)C2)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file750 Bytes
Generated list of m/z values for the spectrum (TXT)Download file750 Bytes
mzML formatted file (MZML)Download file4.64 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 ]