Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive (CDB004949)
Spectrum Details
| CDB ID: | CDB004949 |
|---|---|
| Compound Name: | Rutin |
| Derivative IUPAC Name: | 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-3-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(trimethylsilyl)oxy]-4H-chromen-4-one |
| Derivative SMILES: | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
| Derivative InChIKey: | InChIKey=WYLLCJYIIJUWAF-CONKPRJHSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 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: | C27H30O16 |
| Molecular Weight (Monoisotopic Mass): | 610.1534 Da |
| Derivative Type: | TMS_2_4 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)[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 | 759 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available