Predicted GC-MS Spectrum - GC-MS (TMS_5_101) - 70eV, Positive (MMDBc0030065)
Spectrum Details
| MiMe ID: | MMDBc0030065 |
|---|---|
| Compound Name: | Glutathionylspermidine |
| Derivative IUPAC Name: | (2S)-4-{[(2R)-3-sulfanyl-1-{[({3-[2,2,9,9-tetramethyl-8-(trimethylsilyl)-3,8-diaza-2,9-disiladecan-3-yl]propyl}-C-hydroxycarbonimidoyl)methyl]imino}-1-[(trimethylsilyl)oxy]propan-2-yl]-C-hydroxycarbonimidoyl}-2-[(trimethylsilyl)amino]butanoic acid |
| Derivative SMILES: | C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS)C(=NCC(O)=NCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O |
| Derivative InChIKey: | InChIKey=OTZLEIUGYUXRMP-NSOVKSMOSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_5_101) - 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: | C17H34N6O5S |
| Molecular Weight (Monoisotopic Mass): | 434.2311 Da |
| Derivative Type: | TMS_5_101 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 777 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References