Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_16) - 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)N([C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_16) - 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: | C30H29N3O7S |
| Molecular Weight (Monoisotopic Mass): | 575.1726 Da |
| Derivative Type: | TMS_2_16 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 762 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available