Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (MMDBc0029930)
Spectrum Details
MiMe ID: | MMDBc0029930 |
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Compound Name: | PhosphoribosylformiminoAICAR-phosphate |
Derivative IUPAC Name: | ({5-[(E)-N'-(4-carbamoyl-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazol-5-yl)imidamido]-4-hydroxy-3-[(trimethylsilyl)oxy]oxolan-2-yl}methoxy)phosphonic acid |
Derivative SMILES: | C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N/C=N/C2=C(C(N)=O)N=CN2C2OC(COP(=O)(O)O)C(O)C2O)C1O |
Derivative InChIKey: | InChIKey=GVCSPKHLHCSFMJ-UHFFFAOYNA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
Splash Key: | splash10-05c2-8300967000-9abc77176f81b5e03cbd |
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 |
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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: | C18H33N5O15P2Si |
Molecular Weight (Monoisotopic Mass): | 649.122 Da |
Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N/C=N/C2=C(C(N)=O)N=CN2C2OC(COP(=O)(O)O)C(O)C2O)C1O)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 744 Bytes |
Generated list of m/z values for the spectrum (TXT) | Download file | 744 Bytes |
mzML formatted file (MZML) | Download file | 4.67 KB |
References
- 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 ]