Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_3_5) - 70eV, Positive (HMDB0002640)
Spectrum Details
| HMDB ID: | HMDB0002640 |
|---|---|
| Compound Name: | N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_3_5) - 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: | C26H43NO9S |
| Molecular Weight (Monoisotopic Mass): | 545.2659 Da |
| Derivative Type: | TMS_3_5 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 761 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available