Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive (MMDBc0013718)
Spectrum Details
| MiMe ID: | MMDBc0013718 |
|---|---|
| Compound Name: | AS-I toxin |
| Derivative IUPAC Name: | 2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-[(trimethylsilyl)oxy]ethylidene]amino}-5-oxo-5-[(trimethylsilyl)oxy]pentanoic acid |
| Derivative SMILES: | CC(C)C(N=C(O)C(N)CO)C(O)=NCC(=NC(CCC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=KYMMVUFKFQIFFL-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 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: | C15H26N4O8 |
| Molecular Weight (Monoisotopic Mass): | 390.1751 Da |
| Derivative Type: | TMS_2_16 |
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 | 781 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References