Spectrum Details
BMDB ID:BMDB0000876
Compound Name:Vitamin D3
Derivative IUPAC Name:Not Available
Derivative SMILES:C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)C
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-002f-9207800000-c6f808a014153de38d58
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:C30H52OSi
Molecular Weight (Monoisotopic Mass):456.379 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file752 Bytes
Generated list of m/z values for the spectrum (TXT)Download file752 Bytes
mzML formatted file (MZML)Download file4.66 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 ]