Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{[12-hydroxy-5-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11,13,15-hexaen-14-yl]oxy}oxane-2-carboxylic acid GC-MS (TBDMS_3_1) - 70eV, Positive (HMDB0133819)
Spectrum Details
| HMDB ID: | HMDB0133819 |
|---|---|
| Compound Name: | 3,4,5-trihydroxy-6-{[12-hydroxy-5-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11,13,15-hexaen-14-yl]oxy}oxane-2-carboxylic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | COC1=CC2=C(C=C1CC=C(C)C)C1OC3=CC(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C1CO2 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{[12-hydroxy-5-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11,13,15-hexaen-14-yl]oxy}oxane-2-carboxylic acid GC-MS (TBDMS_3_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: | C27H30O11 |
| Molecular Weight (Monoisotopic Mass): | 530.1788 Da |
| Derivative Type: | TBDMS_3_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC2=C(C=C1CC=C(C)C)C1OC3=CC(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C1CO2)
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