Spectrum Details
MiMe ID:MMDBc0030007
Compound Name:3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene
Derivative IUPAC Name:(2S)-2-amino-5-{[(1R)-2-({4-bromo-6-[(tert-butyldimethylsilyl)oxy]cyclohexa-2,4-dien-1-yl}sulfanyl)-1-({2-[(tert-butyldimethylsilyl)oxy]-2-oxoethyl}-C-hydroxycarbonimidoyl)ethyl]imino}-5-[(tert-butyldimethylsilyl)oxy]pentanoic acid
Derivative SMILES:CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C(C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C
Derivative InChIKey:InChIKey=RJTSPKYGVBEVEC-SJWXKMTISA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_3_6) - 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_6
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O[Si](C)(C)C(C)(C)C)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 file757 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available