Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_3_4) - 70eV, Positive (HMDB0257923)
Spectrum Details
| HMDB ID: | HMDB0257923 |
|---|---|
| Compound Name: | 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC(CCC(=NCCS(=O)(=O)O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_3_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: | C26H45NO7S |
| Molecular Weight (Monoisotopic Mass): | 515.2917 Da |
| Derivative Type: | TMS_3_4 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(CCC(=NCCS(=O)(=O)O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 768 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available