Spectrum Details
MiMe ID:MMDBc0053689
Compound Name:Quercitrin
Derivative IUPAC Name:2-{3,4-bis[(trimethylsilyl)oxy]phenyl}-7-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5-[(trimethylsilyl)oxy]-4H-chromen-4-one
Derivative SMILES:C[C@@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@H](O)[C@H]1O
Derivative InChIKey:InChIKey=WSLDFAQFGSGSPL-UGPVZGDNSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-0002-9400018000-24e23b819c75a29c2092
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:C30H44O11Si3
Molecular Weight (Monoisotopic Mass):664.219 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[C@@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@H](O)[C@H]1O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file748 Bytes
Generated list of m/z values for the spectrum (TXT)Download file748 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
  1. Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]