Predicted GC-MS Spectrum - GC-MS (TBDMS_3_9) - 70eV, Positive (MMDBc0030007)
Spectrum Details
| MiMe ID: | MMDBc0030007 |
|---|---|
| Compound Name: | 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene |
| Derivative IUPAC Name: | (2S)-5-{[(2R)-3-[(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanyl]-1-[(tert-butyldimethylsilyl)oxy]-1-[(carboxymethyl)imino]propan-2-yl]imino}-2-[(tert-butyldimethylsilyl)amino]-5-[(tert-butyldimethylsilyl)oxy]pentanoic acid |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O |
| Derivative InChIKey: | InChIKey=CVKITKLXLZTQIX-SJWXKMTISA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_3_9) - 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 |
|---|---|
| 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: | C16H22BrN3O7S |
| Molecular Weight (Monoisotopic Mass): | 479.0362 Da |
| Derivative Type: | TBDMS_3_9 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC(Br)=CC1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available