Predicted GC-MS Spectrum - 2-amino-4-[(2-{[2-carboxy-2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethyl]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid GC-MS (Non-derivatized) - 70eV, Positive (HMDB0127976)
Spectrum Details
HMDB ID: | HMDB0127976 |
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Compound Name: | 2-amino-4-[(2-{[2-carboxy-2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethyl]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid |
Derivative IUPAC Name: | Not Available |
Derivative SMILES: | Not Available |
Derivative InChIKey: | Not Available |
Spectrum Type: | Predicted GC-MS Spectrum - 2-amino-4-[(2-{[2-carboxy-2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethyl]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid GC-MS (Non-derivatized) - 70eV, Positive |
Splash Key: | splash10-000g-3223900000-2a987423f77dee12eac9 |
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 |
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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: | C20H27N3O11S |
Molecular Weight (Monoisotopic Mass): | 517.1366 Da |
Notes
Predicted by CFMID-EI, energy0
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 747 Bytes |
Generated list of m/z values for the spectrum (TXT) | Download file | 747 Bytes |
mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available