Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive (MMDBc0001117)
Spectrum Details
| MiMe ID: | MMDBc0001117 |
|---|---|
| Compound Name: | 7,9-dihydroxy-3-(1H-indol-3-ylmethyl)-8-methoxy-2,3,11,11a-tetrahydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione |
| Derivative IUPAC Name: | (3R,11aR)-9-hydroxy-3-[(1H-indol-3-yl)methyl]-8-methoxy-1,7-bis[(trimethylsilyl)oxy]-3H,4H,6H,11H,11aH-pyrazino[1,2-b]isoquinolin-4-one |
| Derivative SMILES: | COC1=C(O)C=C2C[C@@H]3C(O[Si](C)(C)C)=N[C@H](CC4=CNC5=CC=CC=C45)C(=O)N3CC2=C1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=LTYHTQRFIREPLT-DHIUTWEWSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 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: | C22H21N3O5 |
| Molecular Weight (Monoisotopic Mass): | 407.1481 Da |
| Derivative Type: | TMS_2_2 |
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 | 779 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References