Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (CHEM027830)
Spectrum Details
chemdb ID: | CHEM027830 |
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Compound Name: | 11-Deacetylvaltrate 11-(3-hydroxy-3-methylbutanoate) |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
Splash Key: | splash10-0f7a-8503930000-58a04cf4fd6e716e1001 |
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: | C28H44O9Si |
Molecular Weight (Monoisotopic Mass): | 552.275 Da |
Molecular Weight (Avergae Mass): | 552.737 Da |
Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC(C)CC(=O)OC1OC=C(COC(=O)CC(C)(C)O[Si](C)(C)C)C2=CC(OC(=O)CC(C)C)C3(CO3)C21)
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 ]