Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (1 TMS) - 70eV, Positive (HMDB0060423)
Spectrum Details
| HMDB ID: | HMDB0060423 |
|---|---|
| Compound Name: | 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-01b9-5091037000-e136a14541d7a630c317 |
| 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: | C33H37N3O7SSi |
| Molecular Weight (Monoisotopic Mass): | 647.212 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 759 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 759 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
- Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]