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 DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file759 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available