Predicted GC-MS Spectrum - GC-MS (TMS_4_35) - 70eV, Positive (MMDBc0019851)
Spectrum Details
| MiMe ID: | MMDBc0019851 |
|---|---|
| Compound Name: | Patientoside A |
| Derivative IUPAC Name: | (10S)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(trimethylsilyl)oxy]oxan-2-yl]-3-methoxy-6-methyl-1,8,10-tris[(trimethylsilyl)oxy]-9,10-dihydroanthracen-9-one |
| Derivative SMILES: | COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3[C@@](O[Si](C)(C)C)([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C2=C1 |
| Derivative InChIKey: | InChIKey=VGBURCATOIDJNV-DLZDITFFSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_4_35) - 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: | C22H24O10 |
| Molecular Weight (Monoisotopic Mass): | 448.1369 Da |
| Derivative Type: | TMS_4_35 |
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 | 776 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References