Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (CDB000343)
Spectrum Details
| CDB ID: | CDB000343 |
|---|---|
| Compound Name: | Vitexin-7-o-(6'-glucoside) |
| Derivative IUPAC Name: | 7-{[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one |
| Derivative SMILES: | C[Si](C)(C)O[C@@H]1[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](CO)[C@@H](O)[C@@H]1O |
| Derivative InChIKey: | InChIKey=BXVFXQHGBRVOIR-XBRFSLCUSA-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)O[C@@H]1[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](CO)[C@@H](O)[C@@H]1O)
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 | 4.68 KB |
References
Not Available