LDB_454_Emodin -- LDB_454_Emodin

Return to experiment 200421_LDB_NEG_07
Resolver: mzspec:MS2LDA:TASK-1282:accession:1707378

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 0.661 0.432 16 spectra, 9 molecules, 3 classes: 55.6% Quinones, 22.2% Dibenzofuranes, 22.2% Depsidones
motif_90 0.221 0.650 38 spectra, 30 molecules, 9 classes: 33.3% Cleavage Products of Depsides and Depsidones, 16.7% Quinones, 16.7% Paraconic acids, 10.0% Dibenzofuranes, 6.7% Chromanes and Chromones, 6.7% Depsidones, 3.3% Depsones, 3.3% Pulvinic Acid Derivatives, 3.3% Xanthon
motif_55 0.078 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_43.9950 1000.0 motif_90 (1.000)
fragment_225.0550 1000.0 motif_80 (0.998)
fragment_241.0450 389.0 motif_80 (1.000)
loss_27.9950 389.0 motif_55 (1.000)
fragment_197.0550 305.0 motif_80 (1.000)
loss_71.9850 305.0 motif_80 (0.973)
motif_55 (0.027)
loss_59.0150 204.0 motif_12 (1.000)
fragment_210.0250 204.0 motif_80 (1.000)
loss_87.0050 164.0 motif_80 (1.000)
  • O.OcccO
fragment_182.0350 164.0 motif_80 (1.000)
  • cc1cC(=O)c2ccc(C)cc2C1=O
loss_73.9950 161.0 motif_80 (1.000)
  • O.O.ccO
fragment_195.0450 161.0 motif_80 (1.000)
  • ccc1cC(=O)c2cc(C)ccc2C1=O
fragment_181.0650 141.0 motif_80 (1.000)
loss_87.9850 141.0 motif_90 (0.999)
fragment_311.1750 43.0 motif_80 (0.998)
fragment_105.0350 34.0 motif_80 (1.000)
  • Cc1cccc(O)c1
loss_164.0150 34.0 motif_80 (1.000)
  • O=Cc1cc(O)cc(O)c1C=O
fragment_115.0550 28.0 motif_80 (0.999)
loss_153.9850 28.0 motif_80 (0.998)
fragment_53.0650 23.0 motif_80 (0.997)
loss_190.8050 22.0 motif_80 (0.997)
fragment_78.2450 22.0 motif_80 (0.997)
fragment_779.2350 16.0 motif_80 (0.996)
fragment_77.0450 15.0 motif_80 (0.995)
  • c1ccccc1
loss_192.0050 15.0 motif_80 (0.995)
  • Cc1cc(O)c(C=O)c(C=O)c1.O.O
fragment_475.2250 14.0 motif_80 (0.995)
fragment_458.9050 14.0 motif_80 (0.995)
fragment_447.1250 14.0 motif_80 (0.995)
fragment_724.7750 13.0 motif_80 (0.995)
fragment_744.8650 13.0 motif_80 (0.995)
fragment_67.2950 13.0 motif_80 (0.995)
fragment_642.1250 12.0 motif_80 (0.994)
fragment_663.0750 12.0 motif_80 (0.994)
fragment_64.5350 12.0 motif_80 (0.994)
fragment_645.4350 11.0 motif_80 (0.994)
fragment_385.2850 10.0 motif_80 (0.993)
fragment_765.1050 10.0 motif_80 (0.993)