Spectrum Details
MiMe ID:MMDBc0029663
Compound Name:Queuine
Derivative IUPAC Name:5-({[(1R,4R,5S)-4,5-bis[(trimethylsilyl)oxy]cyclopent-2-en-1-yl]amino}methyl)-2-imino-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
Derivative SMILES:C[Si](C)(C)O[C@H]1[C@H](NCC2=C[NH]C3=C2C(=O)[NH]C(=N)[NH]3)C=C[C@H]1O[Si](C)(C)C
Derivative InChIKey:InChIKey=UWPLAQGFTIXLND-NFAWXSAZSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-0pkc-9008300000-f8b2fbd8eff39e3fc559
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:C18H31N5O3Si2
Molecular Weight (Monoisotopic Mass):421.197 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)O[C@H]1[C@H](NCC2=C[NH]C3=C2C(=O)[NH]C(=N)[NH]3)C=C[C@H]1O[Si](C)(C)C)
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 ]