LDB_816_Physodic acid -- LDB_816_Physodic acid

Return to experiment 200421_LDB_NEG_07
Resolver: mzspec:MS2LDA:TASK-1282:accession:1706724

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_28 0.737 0.587 10 spectra, 3 molecules, 3 classes: 33.3% Cleavage Products of Depsides and Depsidones, 33.3% Depsidones, 33.3% Depsides (Didepsides)
motif_94 0.107 0.729 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 0.095 0.981 117 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-
motif_33 0.061 0.168 8 spectra, 8 molecules, 3 classes: 50.0% Paraconic acids, 37.5% Depsidones, 12.5% Quinones

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_381.2050 1000.0 motif_28 (1.000)
loss_87.9750 1000.0 motif_94 (0.974)
motif_33 (0.026)
loss_43.9850 859.0 motif_86 (1.000)
fragment_425.1950 859.0 motif_28 (1.000)
fragment_383.1850 847.0 motif_28 (1.000)
loss_85.9950 847.0 motif_28 (0.913)
motif_33 (0.087)
loss_86.9750 446.0 motif_33 (0.999)
fragment_382.2050 446.0 motif_28 (1.000)
loss_84.9950 352.0 motif_28 (1.000)
fragment_384.1850 352.0 motif_28 (1.000)
fragment_283.1350 279.0 motif_28 (1.000)
loss_186.0450 279.0 motif_28 (1.000)
fragment_324.1350 164.0 motif_28 (1.000)
loss_145.0450 164.0 motif_28 (1.000)
fragment_357.2050 129.0 motif_28 (1.000)
loss_111.9750 129.0 motif_28 (1.000)
fragment_247.0950 118.0 motif_28 (1.000)
fragment_310.1150 109.0 motif_28 (1.000)
loss_159.0650 109.0 motif_28 (1.000)
fragment_285.1150 86.0 motif_28 (1.000)
  • cc1cOc2cccc(CC(=O)CCCCC)c2C(=O)O1
fragment_284.1250 86.0 motif_28 (1.000)
loss_184.0650 86.0 motif_28 (1.000)
loss_185.0550 86.0 motif_28 (1.000)
fragment_226.0650 70.0 motif_28 (1.000)
fragment_133.1050 46.0 motif_28 (0.912)
motif_33 (0.088)
fragment_149.0250 40.0 motif_28 (1.000)
  • Cc1cc(O)cc(O)c1C=O
fragment_225.0550 31.0 motif_28 (1.000)
fragment_123.0450 16.0 motif_28 (1.000)
  • Cc1cc(O)cc(O)c1
fragment_161.0250 12.0 motif_28 (0.679)
motif_33 (0.320)
fragment_134.1050 9.0 motif_28 (0.998)
fragment_105.0350 7.0 motif_28 (0.997)