Predicted GC-MS Spectrum - Zafirlukast metabolite M5 GC-MS (TBDMS_1_1) - 70eV, Positive (HMDB0060986)
Spectrum Details
| HMDB ID: | HMDB0060986 |
|---|---|
| Compound Name: | Zafirlukast metabolite M5 |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | COC1=CC(C(=O)NS(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C(C)(C)C)C2=CC=C(NC(=O)OC3CCCC3)C=C12 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Zafirlukast metabolite M5 GC-MS (TBDMS_1_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: | C31H33N3O7S |
| Molecular Weight (Monoisotopic Mass): | 591.2039 Da |
| Derivative Type: | TBDMS_1_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC(C(=O)NS(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C(C)(C)C)C2=CC=C(NC(=O)OC3CCCC3)C=C12)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available