Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (T3D2960)
Spectrum Details
| T3DB ID: | T3D2960 |
|---|---|
| Compound Name: | Mycophenolic acid |
| Derivative IUPAC Name: | trimethylsilyl (4E)-6-{6-methoxy-7-methyl-3-oxo-4-[(trimethylsilyl)oxy]-1,3-dihydro-2-benzofuran-5-yl}-4-methylhex-4-enoate |
| Derivative SMILES: | COC1=C(C)C2=C(C(=O)OC2)C(O[Si](C)(C)C)=C1C/C=C(\C)CCC(=O)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=RJMGCCBGCJILQD-XNTDXEJSSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-002b-3128900000-5379558b00ac276e7fc2 |
| 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: | C23H36O6Si2 |
| Molecular Weight (Monoisotopic Mass): | 464.205 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: COC1=C(C)C2=C(C(=O)OC2)C(O[Si](C)(C)C)=C1C/C=C(\C)CCC(=O)O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 745 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 745 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 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 ]