Predicted GC-MS Spectrum - GC-MS (TMS_4_12) - 70eV, Positive (MMDBc0033596)
Spectrum Details
| MiMe ID: | MMDBc0033596 |
|---|---|
| Compound Name: | Astringin |
| Derivative IUPAC Name: | (2S,3R,4S,5R,6R)-2-{3-[(1E)-2-{3,4-bis[(trimethylsilyl)oxy]phenyl}ethenyl]-5-hydroxyphenoxy}-4-[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxane-3,5-diol |
| Derivative SMILES: | C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O |
| Derivative InChIKey: | InChIKey=RDMYQMXPFYSTKA-NXIZETMOSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_4_12) - 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: | C20H22O9 |
| Molecular Weight (Monoisotopic Mass): | 406.1264 Da |
| Derivative Type: | TMS_4_12 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 769 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References