Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive (MMDBc0031680)
Spectrum Details
| MiMe ID: | MMDBc0031680 |
|---|---|
| Compound Name: | Ferric enterobactin |
| Derivative IUPAC Name: | N-(11-{[(2,3-dihydroxyphenyl)[(trimethylsilyl)oxy]methylidene]amino}-2,6,10-trihydroxy-7-{[hydroxy({2-hydroxy-3-[(trimethylsilyl)oxy]phenyl})methylidene]amino}-1,5,9-trioxacyclododecan-3-yl)-2,3-dihydroxybenzene-1-carboximidic acid |
| Derivative SMILES: | C[Si](C)(C)OC(=NC1COC(O)C(N=C(O)C2=CC=CC(O)=C2O)COC(O)C(N=C(O)C2=CC=CC(O[Si](C)(C)C)=C2O)COC1O)C1=CC=CC(O)=C1O |
| Derivative InChIKey: | InChIKey=WQAOOWJRRPVWDZ-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 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: | C30H33FeN3O15 |
| Molecular Weight (Monoisotopic Mass): | 731.1261 Da |
| Derivative Type: | TMS_2_14 |
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 | 768 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References