Spectrum Details
PHUB ID:PHUB001663
Compound Name:Petunidin 3-O-rutinoside
Derivative IUPAC Name:Not Available
Derivative SMILES:C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_2_21) - 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
Relative Intensity
20406080100
20406080100050100150200250300350400450500550600650700
050100150200250300350400450500550600650700
m/z
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:C27H31O15
Molecular Weight (Monoisotopic Mass):595.1657 Da
Derivative Type:TMS_2_21
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O)
Documentation
Not Available
References
Not Available