Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (BMDB0096251)
Spectrum Details
| BMDB ID: | BMDB0096251 |
|---|---|
| Compound Name: | 7-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyphenyl}-6,11-dihydroxy-3-(hydroxymethyl)-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: | C[Si](C)(C)OCC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(O)=C1)=C2O[Si](C)(C)C |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-0bti-9300057000-603b5a4962c1dc29108d |
| 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: | C30H37O14Si2+ |
| Molecular Weight (Monoisotopic Mass): | 677.172 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OCC1=CC2=C3C(=CC(O)=CC3=[O+]1)OC(C1=CC(O)=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(O)=C1)=C2O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 747 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 747 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
- Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]