Predicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_13) - 70eV, Positive (HMDB0060391)
Spectrum Details
| HMDB ID: | HMDB0060391 |
|---|---|
| Compound Name: | 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_13) - 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_13 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 755 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available