Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (CDB000338)
Spectrum Details
| CDB ID: | CDB000338 |
|---|---|
| Compound Name: | Isovitexin- 4'-o-glucoside |
| Derivative IUPAC Name: | 5,7-dihydroxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(trimethylsilyl)oxy]methyl}oxan-2-yl]-4H-chromen-4-one |
| Derivative SMILES: | C[Si](C)(C)OC[C@@H]1O[C@H](C2=C(O)C=C3OC(C4=CC=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=CC(=O)C3=C2O)[C@@H](O)[C@H](O)[C@H]1O |
| Derivative InChIKey: | InChIKey=BLQLWPXKEZXDQM-AAAGYYBFSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 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: | C30H38O15Si |
| Molecular Weight (Monoisotopic Mass): | 666.198 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC[C@@H]1O[C@H](C2=C(O)C=C3OC(C4=CC=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=CC(=O)C3=C2O)[C@@H](O)[C@H](O)[C@H]1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 745 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available