Predicted GC-MS Spectrum - (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid GC-MS (TBDMS_3_1) - 70eV, Positive (HMDB0257912)
Spectrum Details
| HMDB ID: | HMDB0257912 |
|---|---|
| Compound Name: | (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CN1C2CCC1C(C(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(O[Si](C)(C)C(C)(C)C)C2C(=O)O[Si](C)(C)C(C)(C)C |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid GC-MS (TBDMS_3_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: | C16H19NO5 |
| Molecular Weight (Monoisotopic Mass): | 305.1263 Da |
| Derivative Type: | TBDMS_3_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CN1C2CCC1C(C(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(O[Si](C)(C)C(C)(C)C)C2C(=O)O[Si](C)(C)C(C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available