Spectrum Details
MiMe ID:MMDBc0029542
Compound Name:S-Lactoylglutathione
Derivative IUPAC Name:trimethylsilyl (2S)-2-amino-4-{[(1R)-1-({2-oxo-2-[(trimethylsilyl)oxy]ethyl}carbamoyl)-2-{[(2R)-2-[(trimethylsilyl)oxy]propanoyl]sulfanyl}ethyl]carbamoyl}butanoate
Derivative SMILES:C[C@@H](O[Si](C)(C)C)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C
Derivative InChIKey:InChIKey=DRXROTXJJWLKPU-IKGGRYGDSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-0f8c-6700390000-be9c9075535b7b68d56c
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:C22H45N3O8SSi3
Molecular Weight (Monoisotopic Mass):595.224 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[C@@H](O[Si](C)(C)C)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file747 Bytes
Generated list of m/z values for the spectrum (TXT)Download file747 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 ]