Spectrum Details
MiMe ID:MMDBc0030064
Compound Name:Glutathione episulfonium ion
Derivative IUPAC Name:1-[(2R)-2-{[(4S)-4-amino-1-[(tert-butyldimethylsilyl)oxy]-4-carboxybutylidene]amino}-2-({2-[(tert-butyldimethylsilyl)oxy]-2-oxoethyl}-C-hydroxycarbonimidoyl)ethyl]thiiran-1-ium
Derivative SMILES:CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C
Derivative InChIKey:InChIKey=UPVQOEUNUFCJGO-ROUUACIJSA-O
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 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
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:C12H20N3O6S
Molecular Weight (Monoisotopic Mass):334.1073 Da
Derivative Type:TBDMS_2_3
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](C[S+]1CC1)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file745 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available