Spectrum Details
MiMe ID:MMDBc0020046
Compound Name:H2-D-erythro-Neopterin 3'-phosphate
Derivative IUPAC Name:[(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-bis[(trimethylsilyl)oxy]propoxy]phosphonic acid
Derivative SMILES:C[Si](C)(C)O[C@@H](C1=NC2=C(N=C(N)[NH]C2=O)NC1)[C@@H](COP(=O)(O)O)O[Si](C)(C)C
Derivative InChIKey:InChIKey=BHACBANOGSWBKG-PWSUYJOCSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-03dj-9412400000-711e5bff9c050e651d6f
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:C15H30N5O7PSi2
Molecular Weight (Monoisotopic Mass):479.142 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](C1=NC2=C(N=C(N)[NH]C2=O)NC1)[C@@H](COP(=O)(O)O)O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file751 Bytes
Generated list of m/z values for the spectrum (TXT)Download file751 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 ]