Predicted GC-MS Spectrum - [6,12-bis(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-13-yl]oxidanesulfonic acid GC-MS (TMS_2_13) - 70eV, Positive (HMDB0124856)
Spectrum Details
HMDB ID: | HMDB0124856 |
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Compound Name: | [6,12-bis(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-13-yl]oxidanesulfonic acid |
Derivative IUPAC Name: | Not Available |
Derivative SMILES: | C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(OS(=O)(=O)O)C(C5=CC=C(O)C(O)=C5)OC4=CC(O)=C32)C=C1O[Si](C)(C)C |
Derivative InChIKey: | Not Available |
Spectrum Type: | Predicted GC-MS Spectrum - [6,12-bis(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-13-yl]oxidanesulfonic acid GC-MS (TMS_2_13) - 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: | C24H20O12S |
Molecular Weight (Monoisotopic Mass): | 532.0675 Da |
Derivative Type: | TMS_2_13 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=C(C2CC(=O)OC3=C4CC(OS(=O)(=O)O)C(C5=CC=C(O)C(O)=C5)OC4=CC(O)=C32)C=C1O[Si](C)(C)C)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 760 Bytes |
mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available