Spectrum Details
MiMe ID:MMDBc0030007
Compound Name:3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene
Derivative IUPAC Name:(2S)-5-{[(1R)-2-[(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanyl]-1-({2-[(tert-butyldimethylsilyl)oxy]-2-oxoethyl}-C-hydroxycarbonimidoyl)ethyl]imino}-2-[(tert-butyldimethylsilyl)amino]-5-[(tert-butyldimethylsilyl)oxy]pentanoic acid
Derivative SMILES:CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O
Derivative InChIKey:InChIKey=JKGATVOELBMVSZ-SJWXKMTISA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_3_10) - 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:C16H22BrN3O7S
Molecular Weight (Monoisotopic Mass):479.0362 Da
Derivative Type:TBDMS_3_10
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file755 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available