Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive (MMDBc0005551)
Spectrum Details
MiMe ID: | MMDBc0005551 |
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Compound Name: | Butyrolactone I 3-sulfate |
Derivative IUPAC Name: | methyl (2R)-3-(4-hydroxyphenyl)-2-{[3-(3-methylbut-2-en-1-yl)-4-[(trimethylsilyl)oxy]phenyl]methyl}-5-oxo-4-({[(trimethylsilyl)oxy]sulfonyl}oxy)-2,5-dihydrofuran-2-carboxylate |
Derivative SMILES: | COC(=O)[C@]1(CC2=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C2)OC(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C1C1=CC=C(O)C=C1 |
Derivative InChIKey: | InChIKey=DCXRHHPBUQWBMZ-SSEXGKCCSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 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: | C24H24O10S |
Molecular Weight (Monoisotopic Mass): | 504.109 Da |
Derivative Type: | TMS_2_2 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
Document Description | Download | File Size |
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Generated list of m/z values for the spectrum (TSV) | Download file | 773 Bytes |
mzML formatted file (MZML) | Download file | 4.63 KB |
References