Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_10) - 70eV, Positive (HMDB0260130)
Spectrum Details
| HMDB ID: | HMDB0260130 |
|---|---|
| Compound Name: | (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_10) - 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: | C21H18O16S |
| Molecular Weight (Monoisotopic Mass): | 558.0316 Da |
| Derivative Type: | TMS_2_10 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC(C2=C(OS(=O)(=O)O)C(=O)C3=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 759 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available