Predicted GC-MS Spectrum - 4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy-[1,1'-biphenyl]-2,2'-dicarboxylic acid GC-MS (TBDMS_3_47) - 70eV, Positive (HMDB0136072)
Spectrum Details
| HMDB ID: | HMDB0136072 |
|---|---|
| Compound Name: | 4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy-[1,1'-biphenyl]-2,2'-dicarboxylic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C1C1=C(C(=O)O)C=C(O)C(O)=C1O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy-[1,1'-biphenyl]-2,2'-dicarboxylic acid GC-MS (TBDMS_3_47) - 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: | C21H14O15 |
| Molecular Weight (Monoisotopic Mass): | 506.0333 Da |
| Derivative Type: | TBDMS_3_47 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C1C1=C(C(=O)O)C=C(O)C(O)=C1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 744 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available