Spectrum Details
MiMe ID:MMDBc0029961
Compound Name:1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene
Derivative IUPAC Name:2-{[(2R)-2-{[(4S)-4-amino-5-oxo-1,5-bis[(trimethylsilyl)oxy]pentylidene]amino}-1-hydroxy-3-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]propylidene]amino}acetic acid
Derivative SMILES:C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O)C(O)=NCC(=O)O)O[Si](C)(C)C
Derivative InChIKey:InChIKey=NAFAQRNOFBNMOK-JOBLXZKLSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-006x-5901244000-a02271b0549de9b44fcf
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:C26H40N4O9SSi2
Molecular Weight (Monoisotopic Mass):640.205 Da
Derivative Type:2 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=CC2=CC=CC([N+](=O)[O-])=C2C1O)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 ]