Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive (FDB019040)
Spectrum Details
FooDB ID: | FDB019040 |
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Compound Name: | (2alpha,3alpha,5alpha,22R,23R)-2,3,22,23-Tetrahydroxy-25-methylergost-24(28)en-6-one |
Derivative IUPAC Name: | Not Available |
Derivative SMILES: | C=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C)C(C)(C)C |
Derivative InChIKey: | Not Available |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
Splash Key: | splash10-004i-2210029000-30690aab9742d3c68536 |
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: | C38H72O5Si3 |
Molecular Weight (Monoisotopic Mass): | 692.469 Da |
Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C)C(C)(C)C)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
Generated list of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
mzML formatted file (MZML) | Download file | 4.67 KB |
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 ]