Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (BMDB0096261)
Spectrum Details
| BMDB ID: | BMDB0096261 |
|---|---|
| Compound Name: | {2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)OCC1OC(OC2=CC(=O)C=C3OC(C4=CC(O)=C(O[S+](=O)(O)O)C(O)=C4)=C(OC4OC(CO)C(O)C(O)C4O)C=C32)C(O)C(O)C1O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 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: | C27H31O20S |
| Molecular Weight (Monoisotopic Mass): | 707.1124 Da |
| Derivative Type: | TMS_1_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OCC1OC(OC2=CC(=O)C=C3OC(C4=CC(O)=C(O[S+](=O)(O)O)C(O)=C4)=C(OC4OC(CO)C(O)C(O)C4O)C=C32)C(O)C(O)C1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 758 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available