Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive (MMDBc0030007)
Spectrum Details
| MiMe ID: | MMDBc0030007 |
|---|---|
| Compound Name: | 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene |
| Derivative IUPAC Name: | 2-{[(2R)-2-{[(4S)-4-amino-5-oxo-1,5-bis[(trimethylsilyl)oxy]pentylidene]amino}-3-({4-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=CC(Br)=CC1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=HHIICKNYHICQHH-IKJYFWGWSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
| Splash Key: | splash10-000y-5190108000-4782944b55c20ef6d12a |
| 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=CC(Br)=CC1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 760 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 760 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
- 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 ]