Predicted GC-MS Spectrum - GC-MS (TBDMS_4_22) - 70eV, Positive (MMDBc0033630)
Spectrum Details
MiMe ID: | MMDBc0033630 |
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Compound Name: | Epicatechin gallate |
Derivative IUPAC Name: | (2S,3S)-2-{3-[(tert-butyldimethylsilyl)oxy]-4-hydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-tris[(tert-butyldimethylsilyl)oxy]benzoate |
Derivative SMILES: | CC(C)(C)[Si](C)(C)OC1=CC([C@@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O |
Derivative InChIKey: | InChIKey=COXVBZKPSYANBP-DFUITMLUSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_4_22) - 70eV, Positive |
Splash Key: | Not Available |
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: | C22H18O10 |
Molecular Weight (Monoisotopic Mass): | 442.09 Da |
Derivative Type: | TBDMS_4_22 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC1=CC([C@@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 742 Bytes |
mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available