Predicted GC-MS Spectrum - GC-MS (TMS_3_7) - 70eV, Positive (MMDBc0031610)
Spectrum Details
| MiMe ID: | MMDBc0031610 |
|---|---|
| Compound Name: | Enterochelin |
| Derivative IUPAC Name: | N-[(3S,7S,11S)-7-(2,3-dihydroxybenzamido)-2,6,10-trioxo-11-[N-(trimethylsilyl)-2-hydroxy-3-[(trimethylsilyl)oxy]benzamido]-1,5,9-trioxacyclododecan-3-yl]-2-hydroxy-3-[(trimethylsilyl)oxy]benzamide |
| Derivative SMILES: | C[Si](C)(C)OC1=CC=CC(C(=O)N[C@H]2COC(=O)[C@@H](NC(=O)C3=CC=CC(O)=C3O)COC(=O)[C@@H](N(C(=O)C3=CC=CC(O[Si](C)(C)C)=C3O)[Si](C)(C)C)COC2=O)=C1O |
| Derivative InChIKey: | InChIKey=DBEPYBJTBQFHIV-UHFFFAOYSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_7) - 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: | C30H27N3O15 |
| Molecular Weight (Monoisotopic Mass): | 669.1442 Da |
| Derivative Type: | TMS_3_7 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=CC(C(=O)N[C@H]2COC(=O)[C@@H](NC(=O)C3=CC=CC(O)=C3O)COC(=O)[C@@H](N(C(=O)C3=CC=CC(O[Si](C)(C)C)=C3O)[Si](C)(C)C)COC2=O)=C1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 761 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available