Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive (MMDBc0029969)
Spectrum Details
| MiMe ID: | MMDBc0029969 |
|---|---|
| Compound Name: | 2-(S-Glutathionyl)acetyl glutathione |
| Derivative IUPAC Name: | (2S)-2-amino-4-{[(2R)-3-[(2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}acetyl)sulfanyl]-1-[(carboxymethyl)imino]-1-[(trimethylsilyl)oxy]propan-2-yl]-C-hydroxycarbonimidoyl}butanoic acid |
| Derivative SMILES: | C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC(=O)CSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)N=C(O)CC[C@H](N)C(=O)O |
| Derivative InChIKey: | InChIKey=VKYVUIBJATWGRV-VGWMRTNUSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 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: | C22H34N6O13S2 |
| Molecular Weight (Monoisotopic Mass): | 654.1625 Da |
| Derivative Type: | TMS_1_4 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC(=O)CSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)N=C(O)CC[C@H](N)C(=O)O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 748 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available