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Predicted GC-MS Spectrum - 2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin GC-MS (5 TMS) - 70eV, Positive (HMDB0012143)

Spectrum Details
HMDB ID:HMDB0012143
Compound Name:2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin
Derivative IUPAC Name:Not Available
Derivative SMILES:C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(O[Si](C)(C)C)N(O)C2=C(C(=O)[NH]C(N)=N2)N1O
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - 2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin GC-MS (5 TMS) - 70eV, Positive
Splash Key:splash10-0002-1142907000-fc2381674ac07bfa292f
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:C24H55N5O8Si5
Molecular Weight (Monoisotopic Mass):681.29 Da
Derivative Type:5 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(O[Si](C)(C)C)N(O)C2=C(C(=O)[NH]C(N)=N2)N1O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file747 Bytes
Generated list of m/z values for the spectrum (TXT)Download file747 Bytes
mzML formatted file (MZML)Download file4.66 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 ]