Predicted GC-MS Spectrum - {4,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid GC-MS (TMS_5_7) - 70eV, Positive (HMDB0127272)
Spectrum Details
| HMDB ID: | HMDB0127272 |
|---|---|
| Compound Name: | {4,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(C4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OS(=O)(=O)O)=C3O2)C=C1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - {4,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid GC-MS (TMS_5_7) - 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: | C20H18O13S |
| Molecular Weight (Monoisotopic Mass): | 498.0468 Da |
| Derivative Type: | TMS_5_7 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(C4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OS(=O)(=O)O)=C3O2)C=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 750 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available