Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive (MMDBc0033599)
Spectrum Details
| MiMe ID: | MMDBc0033599 |
|---|---|
| Compound Name: | Caftaric acid |
| Derivative IUPAC Name: | 1,4-ditrimethylsilyl (2R,3R)-2-{[(2E)-3-{3,4-bis[(trimethylsilyl)oxy]phenyl}prop-2-enoyl]oxy}-3-[(trimethylsilyl)oxy]butanedioate |
| Derivative SMILES: | C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=BDFXKJGTHZQLDB-KSWDUHDTSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive |
| Splash Key: | splash10-0a4i-5126029000-1f161c82d9ceefc78534 |
| 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: | C28H52O9Si5 |
| Molecular Weight (Monoisotopic Mass): | 672.246 Da |
| Derivative Type: | 5 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 749 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 ]