Predicted GC-MS Spectrum - GC-MS (TBDMS_3_6) - 70eV, Positive (MMDBc0029961)
Spectrum Details
MiMe ID: | MMDBc0029961 |
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Compound Name: | 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene |
Derivative IUPAC Name: | (2S)-2-amino-5-[(tert-butyldimethylsilyl)oxy]-5-{[(1R)-1-({2-[(tert-butyldimethylsilyl)oxy]-2-oxoethyl}-C-hydroxycarbonimidoyl)-2-({1-[(tert-butyldimethylsilyl)oxy]-8-nitro-1,2-dihydronaphthalen-2-yl}sulfanyl)ethyl]imino}pentanoic acid |
Derivative SMILES: | CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=CC=CC([N+](=O)[O-])=C2C1O[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=HYGZRCPSWBEQAG-VJYRTJLESA-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 |
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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: | C20H24N4O9S |
Molecular Weight (Monoisotopic Mass): | 496.1264 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=CC2=CC=CC([N+](=O)[O-])=C2C1O[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 Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available