Predicted GC-MS Spectrum - GC-MS (TMS_1_12) - 70eV, Positive (CDB005213)
Spectrum Details
| CDB ID: | CDB005213 |
|---|---|
| Compound Name: | Cyanidin 3-sambubioside 5-glucoside |
| Derivative IUPAC Name: | 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1λ⁴-chromen-1-ylium |
| Derivative SMILES: | C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C(O)=C4)=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C23)C1O |
| Derivative InChIKey: | InChIKey=SIWJSBPODJAFBD-UHFFFAOYNA-O |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_12) - 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: | C32H39O20 |
| Molecular Weight (Monoisotopic Mass): | 743.2035 Da |
| Derivative Type: | TMS_1_12 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C(O)=C4)=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C23)C1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 748 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available