Predicted GC-MS Spectrum - GC-MS (TMS_1_11) - 70eV, Positive (MMDBc0031925)
Spectrum Details
| MiMe ID: | MMDBc0031925 |
|---|---|
| Compound Name: | beta-D-Glucuronoside |
| Derivative IUPAC Name: | (2S,3S,4S,5R,6S)-6-[4-(7-{[(2S,3R,4S,5S,6S)-3-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-{[(trimethylsilyl)oxy]carbonyl}oxan-2-yl]oxy}-5-hydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Derivative SMILES: | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C(O)=C4)OC3=C2)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |
| Derivative InChIKey: | InChIKey=QTSVNRLNSKPDKV-XLQFWHTJSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_11) - 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: | C33H34O24 |
| Molecular Weight (Monoisotopic Mass): | 814.144 Da |
| Derivative Type: | TMS_1_11 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C(O)=C4)OC3=C2)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 747 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available