Predicted GC-MS Spectrum - GC-MS (TBDMS_3_1) - 70eV, Positive (MMDBc0000511)
Spectrum Details
| MiMe ID: | MMDBc0000511 |
|---|---|
| Compound Name: | Vanillylmandelic acid |
| Derivative IUPAC Name: | tert-butyldimethylsilyl (2S)-2-[(tert-butyldimethylsilyl)oxy]-2-{4-[(tert-butyldimethylsilyl)oxy]-3-methoxyphenyl}acetate |
| Derivative SMILES: | COC1=CC([C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C |
| Derivative InChIKey: | InChIKey=CGCMIBHFTPWWNW-QHCPKHFHSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - 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: | C9H10O5 |
| Molecular Weight (Monoisotopic Mass): | 198.0528 Da |
| Derivative Type: | TBDMS_3_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC([C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 745 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available