Predicted GC-MS Spectrum - GC-MS (TBDMS_3_6) - 70eV, Positive (MMDBc0030007)
Spectrum Details
| MiMe ID: | MMDBc0030007 |
|---|---|
| Compound Name: | 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene |
| Derivative IUPAC Name: | (2S)-2-amino-5-{[(1R)-2-({4-bromo-6-[(tert-butyldimethylsilyl)oxy]cyclohexa-2,4-dien-1-yl}sulfanyl)-1-({2-[(tert-butyldimethylsilyl)oxy]-2-oxoethyl}-C-hydroxycarbonimidoyl)ethyl]imino}-5-[(tert-butyldimethylsilyl)oxy]pentanoic acid |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O[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=RJTSPKYGVBEVEC-SJWXKMTISA-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 |
|---|---|
| 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_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=CC(Br)=CC1O[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 |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 757 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available