Predicted GC-MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] GC-MS (TMS_1_1) - 70eV, Positive (HMDB0033404)
Spectrum Details
| HMDB ID: | HMDB0033404 |
|---|---|
| Compound Name: | Quillaic acid 3-[galactosyl-(1->2)-glucuronide] |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] GC-MS (TMS_1_1) - 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: | C42H64O16 |
| Molecular Weight (Monoisotopic Mass): | 824.4194 Da |
| Derivative Type: | TMS_1_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 760 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available