Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive (MMDBc0000365)
Spectrum Details
MiMe ID: | MMDBc0000365 |
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Compound Name: | Glycoursodeoxycholic acid |
Derivative IUPAC Name: | trimethylsilyl 2-[(4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-9a,11a-dimethyl-4,7-bis[(trimethylsilyl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]acetate |
Derivative SMILES: | C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C |
Derivative InChIKey: | InChIKey=MBHAAUCBYSHGBI-YCJGMTKESA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
Splash Key: | splash10-0uk9-5010149000-89aeea919821513ec368 |
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: | C35H67NO5Si3 |
Molecular Weight (Monoisotopic Mass): | 665.433 Da |
Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)
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 | 4.67 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 ]