LDB_310_Variolaric acid -- LDB_310_Variolaric acid

Return to experiment 200421_LDB_NEG_07
Resolver: mzspec:MS2LDA:TASK-1282:accession:1706780

Associated Mass2Motifs

The following table lists all Mass2Motifs that explain features extracted from this fragmentation spectra -- at the threshold specified in the experiment option.

Motif Probability Overlap Score Annotation
motif_58 0.396 0.569 37 spectra, 10 molecules, 3 classes: 50.0% Quinones, 30.0% Depsidones, 20.0% Dibenzofuranes
motif_80 0.300 0.307 16 spectra, 9 molecules, 3 classes: 55.6% Quinones, 22.2% Dibenzofuranes, 22.2% Depsidones
motif_94 0.154 0.752 59 spectra, 30 molecules, 6 classes: 43.3% Depsidones, 30.0% Paraconic acids, 10.0% Quinones, 6.7% Dibenzofuranes, 6.7% Acids, 3.3% Cleavage Products of Depsides and Depsidones
motif_86 0.114 0.979 117 spectra, 64 molecules, 11 classes: 25.0% Paraconic acids, 23.4% Depsidones, 15.6% Cleavage Products of Depsides and Depsidones, 9.4% Quinones, 6.2% Dibenzofuranes, 6.2% Acids, 4.7% Pulvinic Acid Derivatives, 3.1% Diphenylethers, 3.1% Xanthones and bis-

Fragmentation Spectrum Plot

The fragmentation spectrum of this molecule is plotted below, alongside associated Mass2Motifs. Features (fragments and losses) explained by the associated Mass2Motif are coloured in red, while the parent ion is coloured in blue.

Molecule Plot

Features

The following table lists all features extracted from this fragmentation spectra -- alongside Mass2Motifs that explain these features at the threshold specified in the experiment option. The column MAGMa Substructure Annotation shows substructures annotations from MAGMa. Hovering over each MAGMa substructure shows the plots of 10 random documents containing the substructure.

Name Intensity Mass2Motif (prob) MAGMa Substructure Annotation
fragment_225.0550 1000.0 motif_58 (0.436)
motif_80 (0.564)
  • Cc1cccc2Oc3ccccc3OC(=O)c12
loss_87.9750 1000.0 motif_94 (1.000)
  • COC=O.O.O
loss_43.9850 797.0 motif_86 (0.998)
  • O=CO
fragment_269.0450 797.0 motif_58 (1.000)
  • Cc1cc(O)cc(c1)Oc1ccc2COC(=O)c2c1O
fragment_197.0650 648.0 motif_94 (0.050)
motif_58 (0.451)
motif_80 (0.498)
loss_115.9750 648.0 motif_94 (0.069)
motif_58 (0.931)
fragment_241.0550 406.0 motif_58 (0.999)
  • Cc1cccc2Oc3c(O)cccc3OC(=O)c12
loss_71.9850 406.0 motif_80 (1.000)
  • COC=O.O
loss_164.0150 213.0 motif_80 (0.998)
  • Cc1cc(O)cc(O)c1C(=O)O
fragment_149.0250 213.0 motif_87 (0.999)
  • O=C1OCc2cccc(O)c21
fragment_213.0550 184.0 motif_58 (0.623)
motif_80 (0.376)
  • Cccc1cOc2cccc(C)c2C(=O)O1
loss_99.9750 184.0 motif_80 (1.000)
  • O.O=C(O)ccO
fragment_175.0350 107.0 motif_80 (0.999)
  • ccOC(=O)c1ccc(O)cc1C
loss_137.9950 107.0 motif_80 (0.999)
  • O=C1OCcc1c(O)cO
fragment_169.0650 105.0 motif_58 (0.120)
motif_80 (0.880)
loss_143.9650 105.0 motif_58 (0.995)
fragment_105.0350 69.0 motif_58 (0.031)
motif_80 (0.408)
motif_87 (0.562)