Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (CHEM024888)
Spectrum Details
chemdb ID: | CHEM024888 |
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Compound Name: | Rubroskyrin |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
Splash Key: | splash10-0170-0020019000-f821df0d37542abeb628 |
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 |
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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: | C33H30O12Si |
Molecular Weight (Monoisotopic Mass): | 646.151 Da |
Molecular Weight (Avergae Mass): | 646.677 Da |
Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC1=CC(=O)C2=C(O)C3=C(C(O)=C2C1=O)C1C(O)C(C3=O)C23C(=O)C4=C(O)C(C)=CC(O[Si](C)(C)C)=C4C(=O)C2=C(O)CC(O)C13)
Documentation
Document Description | Download |
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List of m/z values for the spectrum | Download file |
Generated list of m/z values for the spectrum | Download file |
mzML formatted file | Download file |
References
- 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 ]