Mass2Motif: motif_72

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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: 9 spectra, 5 molecules, 3 classes: 60.0% Quinones, 20.0% Dibenzofuranes, 20.0% Depsidones

Short Annotation: 9 spectra, 5 molecules, 3 classes: 60.0% Quinones, 20.0% Dibenzofuranes, 20.0% Depsidones

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 0.9605490568726163. 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_241.0550 0.109
  • Cc1cc(O)cc(c1)C(=O)c1cc(O)cc(O)c1 (5)
fragment_257.0450 0.053
  • O=C(c1cc(O)cc(O)c1)c1cc(O)cc(c1)CO (3)
loss_73.9950 0.035
fragment_224.0450 0.029
  • O=C1c2ccccc2Cc2c(O)cc(O)cc21 (2)
fragment_271.0550 0.027
fragment_211.0450 0.025
  • O=C(c1ccccc1)c1cc(O)cc(O)c1 (1)
loss_30.9850 0.025
fragment_386.0550 0.025
fragment_571.6650 0.025
fragment_493.9850 0.025
loss_60.9950 0.024
  • CO.O.O (1)
loss_27.6650 0.023
fragment_317.3950 0.023
fragment_227.0450 0.023
loss_190.0050 0.023
fragment_385.0550 0.022
loss_31.9950 0.022
loss_175.9950 0.021
fragment_137.1550 0.021
fragment_212.9150 0.021
loss_132.1450 0.021
fragment_112.9850 0.021
loss_139.2350 0.021
fragment_205.8250 0.021
fragment_195.0450 0.019
fragment_211.0350 0.018
  • O=C(c1ccccc1)c1cc(O)cc(O)c1 (2)
loss_27.9850 0.016
loss_89.9950 0.016
fragment_242.0350 0.015
loss_175.0150 0.015
fragment_183.0450 0.009
  • cc1cC(=O)c2ccc(C)cc2C1=O (1)
loss_75.9750 0.009
fragment_341.0650 0.009
fragment_254.0550 0.008
  • Cc1cccc2Oc3cc(O)cc(C)c3C(=O)Oc12 (1)
loss_74.0050 0.008
  • C=O.CO.O (1)
fragment_209.0650 0.008
loss_162.9850 0.008
loss_101.9950 0.008
fragment_197.0550 0.007
loss_117.9950 0.007
loss_151.9950 0.007
fragment_265.0550 0.007
  • Cc1cccc2Oc3c(C=O)ccc(C)c3C(=O)Oc12 (1)
fragment_239.0350 0.006
loss_60.9850 0.005
fragment_272.0550 0.005
loss_117.9850 0.005
fragment_167.0550 0.005
fragment_227.0650 0.005
fragment_298.0350 0.004
fragment_226.0550 0.004
loss_88.9950 0.004
loss_42.9950 0.004
fragment_313.0750 0.004
loss_103.9750 0.004
fragment_171.0450 0.003
  • Cc1ccc2C(=O)ccC(=O)c2c1 (1)
loss_74.9750 0.003
fragment_342.0650 0.003
loss_89.9850 0.003
fragment_181.0650 0.003
loss_133.9850 0.003
fragment_155.0550 0.002
loss_129.9850 0.002
loss_17.0050 0.002
  • O (1)
fragment_171.0750 0.002
loss_101.9850 0.002
fragment_268.0350 0.001
  • O=C1c2cc(ccc2C(=O)c2c(O)cc(O)cc21)CO (2)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 9 100 100 0
Organooxygen compound 9 100 91.8 8.2
Benzenoid 3 33.3 27.2 6.1
Aromatic heteropolycyclic compound 2 22.2 15.4 6.8
Carbonyl group 1 11.1 20.5 9.4
Oxacycle 1 11.1 13.8 2.7
Heteroaromatic compound 1 11.1 5.3 5.8
Organic nitrogen compound 1 11.1 31.7 20.6
Organonitrogen compound 1 11.1 30.9 19.8

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_473_Norstictic acid 417.0458 418.0531 None 1.000 0.374
LDB_611_Acetylhaemoventosine 345.0600 346.0673 None 1.000 0.220
LDB_392_Citreorosein 285.0399 286.0472 None 0.821 0.340
LDB_783_Citreorosein 285.0336 286.0409 None 0.794 0.298
LDB_208_Citreorosein 285.0399 286.0472 None 0.640 0.250
LDB_662_Pannaric acid 315.0491 316.0563 None 0.428 0.074
LDB_165_Emodin 269.0450 270.0523 None 0.101 0.109
LDB_726_Emodin 269.0451 270.0524 None 0.084 0.110
LDB_157_Citreorosein 571.0877 572.0950 None 0.062 0.188

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.