Predicted GC-MS Spectrum - {4-[(2,4-dihydroxy-3-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid GC-MS (TBDMS_3_23) - 70eV, Positive (HMDB0133552)
Spectrum Details
| HMDB ID: | HMDB0133552 |
|---|---|
| Compound Name: | {4-[(2,4-dihydroxy-3-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(CC1=CC=C(OS(=O)(=O)O)C=C1)(O[Si](C)(C)C(C)(C)C)O2 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - {4-[(2,4-dihydroxy-3-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid GC-MS (TBDMS_3_23) - 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: | C21H22O14S |
| Molecular Weight (Monoisotopic Mass): | 530.073 Da |
| Derivative Type: | TBDMS_3_23 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(CC1=CC=C(OS(=O)(=O)O)C=C1)(O[Si](C)(C)C(C)(C)C)O2)
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