Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive (CHEM026780)
Spectrum Details
chemdb ID: | CHEM026780 |
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Compound Name: | Dimethyl (1R*,2R*,3R*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive |
Splash Key: | splash10-03di-0000009000-9037a8e6623834d9b537 |
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: | C32H52O8Si4 |
Molecular Weight (Monoisotopic Mass): | 676.274 Da |
Molecular Weight (Avergae Mass): | 677.104 Da |
Derivative Type: | 4 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1C(=O)OC)
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 ]