Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (MMDBc0049006)
Spectrum Details
MiMe ID: | MMDBc0049006 |
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Compound Name: | Starch, Structure 2 (1,6-{2[1,4-Glc], [1,4-Glc]}) |
Derivative IUPAC Name: | 6-[({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-{[(trimethylsilyl)oxy]methyl}oxan-2-yl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-2-yl}oxy)methyl]oxane-2,3,4,5-tetrol |
Derivative SMILES: | C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OCC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O |
Derivative InChIKey: | InChIKey=BQHQNZSVOFSBCP-UHFFFAOYNA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
Splash Key: | splash10-001i-2212249000-bea0cf9987309192cd21 |
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: | C24H48O16Si2 |
Molecular Weight (Monoisotopic Mass): | 648.248 Da |
Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OCC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 750 Bytes |
Generated list of m/z values for the spectrum (TXT) | Download file | 750 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 ]