Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (CDB004979)
Spectrum Details
| CDB ID: | CDB004979 |
|---|---|
| Compound Name: | beta-Tocopherol |
| Derivative IUPAC Name: | trimethyl({[(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl]oxy})silane |
| Derivative SMILES: | CC1=CC(O[Si](C)(C)C)=C(C)C2=C1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2 |
| Derivative InChIKey: | InChIKey=LNMHIGHVNIRZML-XQOXSZQVSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-00di-5644900000-b5341f1bdc151c1a796b |
| 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: | C31H56O2Si |
| Molecular Weight (Monoisotopic Mass): | 488.405 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC1=CC(O[Si](C)(C)C)=C(C)C2=C1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 740 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 740 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 ]