Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive (MMDBc0031925)
Spectrum Details
| MiMe ID: | MMDBc0031925 |
|---|---|
| Compound Name: | beta-D-Glucuronoside |
| Derivative IUPAC Name: | (2S,3S,4S,5R,6S)-5-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[2-(4-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxyphenyl)-4-oxo-5-[(trimethylsilyl)oxy]-4H-chromen-7-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid |
| Derivative SMILES: | C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C1)O2 |
| Derivative InChIKey: | InChIKey=ADPUUGJLCPGJKR-XLQFWHTJSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 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_5 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C1)O2)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available