Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-λ⁶-sulfanylium GC-MS (TMS_2_2) - 70eV, Positive (HMDB0124741)
Spectrum Details
| HMDB ID: | HMDB0124741 |
|---|---|
| Compound Name: | (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-λ⁶-sulfanylium |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)O1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-λ⁶-sulfanylium 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: | C30H32O19S |
| Molecular Weight (Monoisotopic Mass): | 728.1258 Da |
| Derivative Type: | TMS_2_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)O1)
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 | 4.66 KB |
References
Not Available