Spectrum Details
CDB ID:CDB005170
Compound Name:Cyclic pyranopterin monophosphate
Derivative IUPAC Name:(4aR,5aR,11aR,12aS)-2-hydroxy-8-imino-10,12,12-tris[(trimethylsilyl)oxy]-4,4a,5a,6,7,8,11,11a,12,12a-decahydro-2H-1,3,5-trioxa-6,7,9,11-tetraaza-2λ⁵-phosphatetracen-2-one
Derivative SMILES:C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N[C@@H]1[C@H](N2)O[C@@H]2COP(=O)(O)O[C@@H]2C1(O[Si](C)(C)C)O[Si](C)(C)C
Derivative InChIKey:InChIKey=KABPUUVHAZEJSC-MBMVNNNZSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-0h50-7792680000-b9bc8825f210f215306e
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:C19H38N5O8PSi3
Molecular Weight (Monoisotopic Mass):579.177 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N[C@@H]1[C@H](N2)O[C@@H]2COP(=O)(O)O[C@@H]2C1(O[Si](C)(C)C)O[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 file4.68 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 ]