Spectrum Details
T3DB ID:T3D4113
Compound Name:Aristolochic acid
Derivative IUPAC Name:trimethylsilyl 8-methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylate
Derivative SMILES:COC1=CC=CC2=C1C=C([N+](=O)[O-])C1=C(C(=O)O[Si](C)(C)C)C=C3OCOC3=C12
Derivative InChIKey:InChIKey=YJOOEYZQFMKETI-UHFFFAOYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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:C17H11NO7
Molecular Weight (Monoisotopic Mass):341.0536 Da
Derivative Type:TMS_1_1
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC=CC2=C1C=C([N+](=O)[O-])C1=C(C(=O)O[Si](C)(C)C)C=C3OCOC3=C12)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file747 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available