Predicted GC-MS Spectrum - GC-MS (TMS_3_8) - 70eV, Positive (MMDBc0031981)
Spectrum Details
| MiMe ID: | MMDBc0031981 |
|---|---|
| Compound Name: | 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid |
| Derivative IUPAC Name: | trimethylsilyl (4S)-4-[(4R,5aS,7S,8S,9aS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-4,8-bis[(trimethylsilyl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate |
| Derivative SMILES: | C[C@@H](CCC(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)C[C@H](O[Si](C)(C)C)[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=CQJGYSLJEKIOQA-IJXKGFETSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_8) - 70eV, Positive |
| Splash Key: | Not Available |
| 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 |
|---|---|
| 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: | C24H40O6 |
| Molecular Weight (Monoisotopic Mass): | 424.2825 Da |
| Derivative Type: | TMS_3_8 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@@H](CCC(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)C[C@H](O[Si](C)(C)C)[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available