Mass2Motif: motif_19

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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: 12 spectra, 5 molecules, 5 classes: 20.0% Benzyldepsides, 20.0% Quinones, 20.0% Cleavage Products of Depsides and Depsidones, 20.0% Acids, 20.0% Depsidones

Short Annotation: 12 spectra, 5 molecules, 5 classes: 20.0% Benzyldepsides, 20.0% Quinones, 20.0% Cleavage Products of Depsides and Depsidones, 20.0% Acids, 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 0.9277971148202848. 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_199.0550 0.144
  • CCCc1cc(O)cc(OC)c1Cl (4)
fragment_184.0250 0.091
  • CCCc1cc(O)cc(O)c1Cl (4)
fragment_115.0050 0.081
fragment_243.0450 0.060
  • CCCc1c(Cl)c(OC)cc(O)c1C(=O)O (2)
fragment_71.0150 0.034
loss_59.0150 0.032
  • C.O=CO (2)
  • COC=O (1)
loss_116.0150 0.028
loss_35.9650 0.027
loss_137.9850 0.027
loss_137.9950 0.027
fragment_375.0350 0.027
fragment_195.0350 0.027
loss_194.0150 0.027
fragment_155.9950 0.026
  • COc1cc(O)ccc1Cl (5)
fragment_351.9850 0.025
  • COc1cc(C)c2Oc3c(Cl)c(O)c(Cl)c(C)c3C(=O)Oc2c1 (1)
loss_87.0450 0.021
  • CCC.O=CO (3)
loss_57.0150 0.020
fragment_293.9750 0.020
loss_117.0250 0.020
fragment_353.9850 0.019
loss_160.0050 0.017
fragment_360.0050 0.017
  • COc1cc2OC(=O)c3c(cc(O)c(Cl)c3C)Oc2c(C)c1C(=O)O (1)
loss_50.9950 0.017
loss_181.9850 0.015
loss_115.0250 0.015
fragment_295.9750 0.015
fragment_308.0050 0.013
  • COc1ccc(Oc2cc(C)c(Cl)c(O)c2Cl)c(C)c1 (1)
loss_102.9950 0.013
loss_192.7250 0.004
fragment_196.3250 0.004
loss_43.9050 0.003
fragment_199.1350 0.003
fragment_136.9850 0.002
loss_58.9150 0.002
fragment_184.1350 0.002
loss_181.9750 0.001
loss_116.0050 0.001
fragment_194.0750 0.001
fragment_123.5150 0.001
fragment_509.0750 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 12 100 100 0
Organooxygen compound 9 75 91.8 16.8
Organic nitrogen compound 3 25 31.7 6.7
Organopnictogen compound 3 25 24.8 0.2
Organonitrogen compound 3 25 30.9 5.9
Aromatic heteropolycyclic compound 2 16.7 15.4 1.2
Benzenoid 1 8.3 27.2 18.9

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_598_Gangaleoidin 411.0000 412.0072 None 1.000 0.279
LDB_117_Fumaric acid 252.9960 254.0033 None 1.000 0.186
LDB_209_Fumaric acid 231.0141 232.0214 None 1.000 0.160
LDB_287_5-Chlorodivaricatinic acid 487.0926 488.0999 None 1.000 0.321
LDB_815_Barbatolic acid 389.0500 390.0573 None 1.000 0.063
LDB_262_5-Chlorodivaricatinic acid 509.0746 510.0819 None 1.000 0.321
LDB_469_Fumaric acid 252.9960 254.0033 None 1.000 0.146
LDB_510_5-Chlorodivaricatinic acid 509.0746 510.0819 None 0.971 0.295
LDB_565_5-Chlorodivaricatinic acid 243.0424 244.0497 None 0.695 0.300
LDB_327_5-Chlorodivaricatinic acid 243.0424 244.0497 None 0.572 0.286
LDB_812_Erythroglaucin 299.0500 300.0573 None 0.060 0.144
LDB_794_5-Chlorodivaricatinic acid 243.0410 244.0482 None 0.056 0.166

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.