Spectrum Details
CDB ID:CDB004785
Compound Name:Tetrahydrobiopterin
Derivative IUPAC Name:(6R)-2-amino-6-[(4R,5S)-2,2,5,7,7-pentamethyl-3,6-dioxa-2,7-disilaoctan-4-yl]-3,4,5,6,7,8-hexahydropteridin-4-one
Derivative SMILES:C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1CNC2=C(N1)C(=O)[NH]C(N)=N2
Derivative InChIKey:InChIKey=JPSKZNNSVOJUDE-UMNHJUIQSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-014i-6945000000-07faa91218e86d3bfe0d
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:C15H31N5O3Si2
Molecular Weight (Monoisotopic Mass):385.197 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1CNC2=C(N1)C(=O)[NH]C(N)=N2)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file755 Bytes
Generated list of m/z values for the spectrum (TXT)Download file755 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 ]