Predicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_2_2) - 70eV, Positive (HMDB0041595)
Spectrum Details
| HMDB ID: | HMDB0041595 |
|---|---|
| Compound Name: | Malvidin 3-rutinoside |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_2_2) - 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: | C29H35O16 |
| Molecular Weight (Monoisotopic Mass): | 639.192 Da |
| Derivative Type: | TMS_2_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available