LDB_726_Emodin -- LDB_726_Emodin

Return to experiment 200421_LDB_NEG_07
Resolver: mzspec:MS2LDA:TASK-1282:accession:1707281

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_80 0.550 0.419 16 spectra, 9 molecules, 3 classes: 55.6% Quinones, 22.2% Dibenzofuranes, 22.2% Depsidones
motif_86 0.242 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_72 0.084 0.110 9 spectra, 5 molecules, 3 classes: 60.0% Quinones, 20.0% Dibenzofuranes, 20.0% Depsidones
motif_55 0.079 0.323 25 spectra, 14 molecules, 5 classes: 42.9% Quinones, 28.6% Cleavage Products of Depsides and Depsidones, 14.3% Depsides (Didepsides), 7.1% Depsones, 7.1% Dibenzofuranes

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
loss_43.9850 1000.0 motif_86 (1.000)
fragment_225.0550 1000.0 motif_80 (0.997)
  • Cc1cc(O)cc(c1)C(=O)c1cccc(O)c1
fragment_241.0550 318.0 motif_72 (0.997)
  • Cc1cc(O)cc(c1)C(=O)c1cc(O)cc(O)c1
loss_27.9950 318.0 motif_55 (1.000)
  • C=O
fragment_226.0550 189.0 motif_72 (0.029)
motif_80 (0.971)
loss_42.9850 189.0 motif_14 (1.000)
fragment_182.0450 167.0 motif_80 (0.999)
loss_87.0050 167.0 motif_80 (1.000)
loss_71.9850 128.0 motif_80 (0.967)
motif_55 (0.033)
  • O.O.ccO
fragment_197.0650 128.0 motif_80 (1.000)
  • ccc1cC(=O)c2cc(C)ccc2C1=O
fragment_185.0650 120.0 motif_80 (0.999)
  • cc1cCc2c(O)cc(C)cc2C1=O
loss_83.9850 120.0 motif_80 (0.999)
  • O.OcccO
fragment_171.0450 77.0 motif_72 (0.313)
motif_80 (0.686)
  • Cc1ccc2C(=O)ccC(=O)c2c1
loss_98.0050 77.0 motif_80 (0.999)
  • O.cc(O)ccO
fragment_105.0350 52.0 motif_80 (1.000)
  • Cc1cccc(O)c1
loss_164.0150 52.0 motif_80 (1.000)
  • O=Cc1cc(O)cc(O)c1C=O
loss_153.9950 15.0 motif_80 (0.995)
fragment_115.0550 15.0 motif_80 (0.998)