Spectrum Details
MiMe ID:MMDBc0029985
Compound Name:2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene
Derivative IUPAC Name:2-{[(2R)-2-{[(4S)-4-amino-5-oxo-1,5-bis[(trimethylsilyl)oxy]pentylidene]amino}-3-({2-bromo-6-[(trimethylsilyl)oxy]cyclohexa-2,4-dien-1-yl}sulfanyl)-1-hydroxypropylidene]amino}acetic acid
Derivative SMILES:C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C
Derivative InChIKey:InChIKey=BQFJMTALAVVQHC-LFDKBHOUSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-001i-9520118000-e81e6ce8574f79868137
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:C25H46BrN3O7SSi3
Molecular Weight (Monoisotopic Mass):695.155 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file755 Bytes
Generated list of m/z values for the spectrum (TXT)Download file755 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
  1. Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]