Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive (MMDBc0016055)
Spectrum Details
| MiMe ID: | MMDBc0016055 |
|---|---|
| Compound Name: | Yersiniabactin |
| Derivative IUPAC Name: | 2-(1-{2-[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-(trimethylsilyl)-1,3-thiazolidin-4-yl}-2-methyl-1-[(trimethylsilyl)oxy]propan-2-yl)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid |
| Derivative SMILES: | CC1(C(=O)O)CSC(C(C)(C)C(O[Si](C)(C)C)C2CSC(C3CSC(C4=CC=CC=C4O)=N3)N2[Si](C)(C)C)=N1 |
| Derivative InChIKey: | InChIKey=KFBYVCYOWNDDRX-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_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: | C21H27N3O4S3 |
| Molecular Weight (Monoisotopic Mass): | 481.1164 Da |
| Derivative Type: | TMS_2_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1(C(=O)O)CSC(C(C)(C)C(O[Si](C)(C)C)C2CSC(C3CSC(C4=CC=CC=C4O)=N3)N2[Si](C)(C)C)=N1)
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