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Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive ()
Spectrum Details
T3DB ID: | Not Available |
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Compound Name: | Not Available |
Derivative IUPAC Name: | (3R,7R,11E)-3-methyl-7,14,16-tris[(trimethylsilyl)oxy]-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one |
Derivative SMILES: | C[C@@H]1CCC[C@H](O[Si](C)(C)C)CCC/C=C/C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1 |
Derivative InChIKey: | InChIKey=WOQLEUHTMOUINU-GYNVGYAUSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
Splash Key: | splash10-0229-8500950000-f4d3c9bdf8d5f08d6cad |
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: | C27H48O5Si3 |
Molecular Weight (Monoisotopic Mass): | 536.281 Da |
Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[C@@H]1CCC[C@H](O[Si](C)(C)C)CCC/C=C/C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 744 Bytes |
Generated list of m/z values for the spectrum (TXT) | Download file | 744 Bytes |
mzML formatted file (MZML) | Download file | 4.64 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 ]