Predicted GC-MS Spectrum - 11-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-3-methyl-7-(2,3,4,5-tetrahydroxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium GC-MS (TBDMS_2_17) - 70eV, Positive (HMDB0124766)
Spectrum Details
| HMDB ID: | HMDB0124766 |
|---|---|
| Compound Name: | 11-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-3-methyl-7-(2,3,4,5-tetrahydroxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC1=CC2=C3C(=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O)=C2O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 11-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-3-methyl-7-(2,3,4,5-tetrahydroxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium GC-MS (TBDMS_2_17) - 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: | C24H21O14 |
| Molecular Weight (Monoisotopic Mass): | 533.0926 Da |
| Derivative Type: | TBDMS_2_17 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=CC2=C3C(=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC3=[O+]1)OC(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O)=C2O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available