Mass2Motif: motif_30

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Mass2Motif Annotation

The following are the full annotation and the short annotation (used for network visualisation) assigned to this Mass2Motif.

Annotation: 6 spectra, 5 molecules, 3 classes: 60.0% Chromanes and Chromones, 20.0% Cleavage Products of Depsides and Depsidones, 20.0% Depsides (Didepsides)

Short Annotation: 6 spectra, 5 molecules, 3 classes: 60.0% Chromanes and Chromones, 20.0% Cleavage Products of Depsides and Depsidones, 20.0% Depsides (Didepsides)

Mass2Motif Details

The following table shows the fragment and loss features that are explained by this Mass2Motifs and their corresponding probabilities. After thresholding to save the model, the total probability left in this motif is 0.9407571519447631. The column MAGMa Substructure Annotation shows substructures and the counts of MAGMa annotations for documents linked above threshold to this motif in this experiment. Hovering over each MAGMa substructure shows a plot of the substructure.

Feature Probability MAGMA Substructure Annotation
fragment_163.0350 0.079
  • cc(=O)c1cc(C)c(O)cc1O (1)
  • Cc1cc(O)c(C=O)cc1C=O (1)
fragment_119.0550 0.061
  • Cc1ccc(C)c(O)c1 (1)
fragment_135.0450 0.060
  • Cc1cc(c=O)ccc1O (1)
loss_42.0050 0.053
loss_85.9950 0.050
loss_84.0150 0.047
loss_42.0150 0.041
fragment_177.0550 0.037
loss_70.0050 0.037
  • O.cc(C)o (1)
fragment_161.0750 0.034
fragment_161.0550 0.034
fragment_118.6650 0.032
loss_86.3850 0.032
fragment_175.0750 0.032
fragment_133.0650 0.026
  • ccc1ccc(O)c(C)c1 (1)
  • Cc1cc(C)cc(c=O)c1 (1)
fragment_121.0250 0.025
  • Cc1ccc(O)cc1O (1)
fragment_83.0150 0.023
  • Cc(cO)cO (1)
loss_128.0150 0.020
loss_124.0150 0.019
fragment_163.0450 0.019
loss_100.0050 0.018
fragment_79.0250 0.017
fragment_81.0350 0.016
loss_122.0350 0.015
loss_140.0450 0.011
fragment_77.0350 0.011
loss_136.0550 0.009
  • Ccc1cc(=O)cc(C)o1 (1)
fragment_133.0550 0.009
loss_71.9950 0.009
loss_128.0050 0.008
fragment_77.0450 0.008
fragment_91.0550 0.008
loss_126.0250 0.008
fragment_79.0150 0.007
loss_126.0350 0.007
loss_71.9850 0.006
  • Cco.O.O (1)
fragment_65.0050 0.003
fragment_542.0350 0.001
fragment_514.3150 0.001
fragment_163.0850 0.001
loss_31.9750 0.001
fragment_346.1350 0.001
fragment_570.3150 0.001
fragment_749.6850 0.001
fragment_404.1050 0.001
fragment_409.9950 0.001
fragment_716.0850 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 6 100 100 0
Organooxygen compound 6 100 91.8 8.2
Carbonyl group 3 50 20.5 29.5
Benzenoid 1 16.7 27.2 10.5

Counts of Mass2Motif Features

Two bar plots will appear below this message. The first shows the proportion of the total intensity of these features explained by this Mass2Motif. Red bars show the total intensity (across the whole dataset), blue bars show the proportion explained by the selected Mass2Motif. The second shows the number of times each feature in this Mass2Motif appears in the documents associated with this Mass2Motif.

Fragmentation Spectra Explained by Mass2Motif

The following table lists all fragmentation spectra that are explained by this Mass2Motif at the threshold specified in the experiment option.

Fragmentation spectra Precursor Mass Parent mass Annotation Probability Overlap Score
LDB_800_Isoeugenitol 205.0487 206.0560 None 1.000 0.381
LDB_402_"N_5,7-Dihydroxy-2,6,8-trimethylchromone" 219.0657 220.0730 None 0.900 0.468
LDB_440_Eugenitol 205.0501 206.0574 None 0.877 0.460
LDB_181_Eugenitol 205.0501 206.0574 None 0.609 0.413
LDB_561_Methyl beta-orcinolcarboxylate 195.0657 196.0730 None 0.522 0.143
LDB_680_Atranorin 373.0940 374.1012 None 0.061 0.140

Fragmentation Spectra Plot

The fragmentation spectra of molecules explained by this Mass2Motif are plotted below. Features (fragments and losses) explained by this Mass2Motif will be coloured red, while parent ion is coloured in blue. Click Next and Previous to cycle through the fragmentation spectra.