Predicted GC-MS Spectrum - GC-MS (TMS_4_1) - 70eV, Positive (MMDBc0003124)
Spectrum Details
| MiMe ID: | MMDBc0003124 |
|---|---|
| Compound Name: | TMC-2B |
| Derivative IUPAC Name: | (2S)-2-({[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-7-methoxy-6,8-bis[(trimethylsilyl)oxy]-1,2,3,4-tetrahydroisoquinolin-3-yl][(trimethylsilyl)oxy]methylidene}amino)-4-methyl-5-[(trimethylsilyl)oxy]pentanoic acid |
| Derivative SMILES: | COC1=C(O[Si](C)(C)C)C=C2C[C@@H](C(=N[C@@H](CC(C)CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC3=CNC4=CC=CC=C34)CC2=C1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=QAALWWRNYOUQPZ-YAIKRUHTSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_4_1) - 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: | C28H34N4O8 |
| Molecular Weight (Monoisotopic Mass): | 554.2377 Da |
| Derivative Type: | TMS_4_1 |
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 | 781 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References