Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (MMDBc0000797)
Spectrum Details
| MiMe ID: | MMDBc0000797 |
|---|---|
| Compound Name: | Ursodeoxycholate sulfate |
| Derivative IUPAC Name: | 4-[4-hydroxy-9a,11a-dimethyl-7-({[(trimethylsilyl)oxy]sulfonyl}oxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid |
| Derivative SMILES: | CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C |
| Derivative InChIKey: | InChIKey=DVDJBEVLHNQEIJ-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 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: | C24H40O7S |
| Molecular Weight (Monoisotopic Mass): | 472.2495 Da |
| Derivative Type: | TMS_1_3 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 779 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References