Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (CHEM030453)
Spectrum Details
chemdb ID: | CHEM030453 |
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Compound Name: | Azorhodine 2G |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
Splash Key: | splash10-06xx-3000910000-564e0842a9b0cc2525ba |
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: | C21H23N3O8S2Si |
Molecular Weight (Monoisotopic Mass): | 537.07 Da |
Molecular Weight (Avergae Mass): | 537.648 Da |
Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC(=O)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12)
Documentation
Document Description | Download |
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List of m/z values for the spectrum | Download file |
Generated list of m/z values for the spectrum | Download file |
mzML formatted file | Download file |
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 ]