Predicted GC-MS Spectrum - 3,4,5,11,12,13,21,22,23-nonahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione GC-MS (3 TMS) - 70eV, Positive (HMDB0136076)
Spectrum Details
| HMDB ID: | HMDB0136076 |
|---|---|
| Compound Name: | 3,4,5,11,12,13,21,22,23-nonahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(COC2=O)OC(O[Si](C)(C)C)C(O)C1O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 3,4,5,11,12,13,21,22,23-nonahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione GC-MS (3 TMS) - 70eV, Positive |
| Splash Key: | splash10-0040-7000097000-1b91abbe0c4259841747 |
| 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: | C29H42O14Si3 |
| Molecular Weight (Monoisotopic Mass): | 698.188 Da |
| Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(COC2=O)OC(O[Si](C)(C)C)C(O)C1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 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 ]