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Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive (T3D4284)
Spectrum Details
T3DB ID: | T3D4284 |
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Compound Name: | 18-Hydroxycorticosterone |
Derivative IUPAC Name: | (1S,3aS,3bS,9aR,9bS,10S,11aR)-9a-methyl-10-[(trimethylsilyl)oxy]-1-{2-[(trimethylsilyl)oxy]acetyl}-11a-{[(trimethylsilyl)oxy]methyl}-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one |
Derivative SMILES: | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(CO[Si](C)(C)C)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12 |
Derivative InChIKey: | InChIKey=ODSWOWGUYUTXTA-LLIIZTHESA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
Splash Key: | splash10-03di-1410290000-5789e767e5a0058f10ed |
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: | C30H54O5Si3 |
Molecular Weight (Monoisotopic Mass): | 578.328 Da |
Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(CO[Si](C)(C)C)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 759 Bytes |
Generated list of m/z values for the spectrum (TXT) | Download file | 759 Bytes |
mzML formatted file (MZML) | Download file | 4.68 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 ]