Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive (MMDBc0000799)
Spectrum Details
| MiMe ID: | MMDBc0000799 |
|---|---|
| Compound Name: | Glycocholenate sulfate |
| Derivative IUPAC Name: | {4,11-dihydroxy-9a,11a-dimethyl-1-[4-({2-oxo-2-[(trimethylsilyl)oxy]ethyl}(trimethylsilyl)carbamoyl)but-3-en-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl}oxidanesulfonic acid |
| Derivative SMILES: | CC(C=CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C |
| Derivative InChIKey: | InChIKey=VPSQGDFRDGQYQA-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 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: | C26H41NO9S |
| Molecular Weight (Monoisotopic Mass): | 543.2502 Da |
| Derivative Type: | TMS_2_4 |
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 | 783 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References