Predicted GC-MS Spectrum - GC-MS (6 TMS) - 70eV, Positive (MMDBc0000027)
Spectrum Details
MiMe ID: | MMDBc0000027 |
---|---|
Compound Name: | Galactitol |
Derivative IUPAC Name: | (5R,6S,7R,8S)-2,2,11,11-tetramethyl-5,6,7,8-tetrakis[(trimethylsilyl)oxy]-3,10-dioxa-2,11-disiladodecane |
Derivative SMILES: | C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C |
Derivative InChIKey: | InChIKey=USBJDBWAPKNPCK-NVPYSNMXSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (6 TMS) - 70eV, Positive |
Splash Key: | splash10-0a6s-7141193000-dcd9245e12314ee0ced4 |
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: | C24H62O6Si6 |
Molecular Weight (Monoisotopic Mass): | 614.316 Da |
Derivative Type: | 6 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)
Documentation
Document Description | Download | File Size |
---|---|---|
List of m/z values for the spectrum (TXT) | Download file | 646 Bytes |
Generated list of m/z values for the spectrum (TXT) | Download file | 646 Bytes |
mzML formatted file (MZML) | Download file | 4.58 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 ]