Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive (MMDBc0009491)
Spectrum Details
| MiMe ID: | MMDBc0009491 |
|---|---|
| Compound Name: | Precolibactin B |
| Derivative IUPAC Name: | 2-({3'-hydroxy-4'-[(3S)-3-{[(2R)-1-hydroxy-2-[(1-hydroxytetradecylidene)amino]-4-imino-4-[(trimethylsilyl)oxy]butylidene]amino}butyl]-6'-oxo-5',6'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridin]-5'-yl}methyl)-1,3-thiazole-4-carboxylic acid |
| Derivative SMILES: | CCCCCCCCCCCCCC(O)=N[C@H](CC(=N)O[Si](C)(C)C)C(O)=N[C@@H](C)CCC1=C2C(O)=NC3(CC3)C2=CC(=O)N1CC1=NC(C(=O)O)=CS1 |
| Derivative InChIKey: | InChIKey=PQQOFYGJOSNBQP-XTEPFMGCSA-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: | C36H52N6O7S |
| Molecular Weight (Monoisotopic Mass): | 712.3618 Da |
| Derivative Type: | TMS_1_4 |
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 | 785 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References