Predicted GC-MS Spectrum - GC-MS (TMS_3_3) - 70eV, Positive (MMDBc0010799)
Spectrum Details
| MiMe ID: | MMDBc0010799 |
|---|---|
| Compound Name: | Pseurotin A3 |
| Derivative IUPAC Name: | (5R,8S,9R)-8-benzoyl-2-[(1S,2R,3Z)-1-hydroxy-2-[(trimethylsilyl)oxy]hex-3-en-1-yl]-8-methoxy-3-methyl-6,9-bis[(trimethylsilyl)oxy]-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one |
| Derivative SMILES: | CC/C=C\[C@@H](O[Si](C)(C)C)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(O[Si](C)(C)C)=N[C@@](OC)(C(=O)C1=CC=CC=C1)[C@@H]2O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=OBKPZPLPLKCWER-JEBSHWJZSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_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: | C22H25NO8 |
| Molecular Weight (Monoisotopic Mass): | 431.158 Da |
| Derivative Type: | TMS_3_3 |
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 | 772 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References