Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_1_2) - 70eV, Positive (HMDB0254965)
Spectrum Details
| HMDB ID: | HMDB0254965 |
|---|---|
| Compound Name: | (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)OC(=O)C(CCCC(=O)O)NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N)C2=N1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_1_2) - 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: | C22H24N8O5S |
| Molecular Weight (Monoisotopic Mass): | 512.159 Da |
| Derivative Type: | TMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C(CCCC(=O)O)NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N)C2=N1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 757 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available