Predicted GC-MS Spectrum - GC-MS (TBDMS_3_3) - 70eV, Positive (MMDBc0030007)
Spectrum Details
| MiMe ID: | MMDBc0030007 |
|---|---|
| Compound Name: | 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene |
| Derivative IUPAC Name: | (2R)-2-{[(4S)-4-amino-1,5-bis[(tert-butyldimethylsilyl)oxy]-5-oxopentylidene]amino}-3-[(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanyl]-N-{2-[(tert-butyldimethylsilyl)oxy]-2-oxoethyl}propanimidic acid |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C |
| Derivative InChIKey: | InChIKey=BKOVGNCPLUYPKZ-SJWXKMTISA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_3_3) - 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_3 |
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)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)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 | 756 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available