Mass2Motif: motif_75

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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: 4 spectra, 4 molecules, 3 classes: 50.0% Depsidones, 25.0% Diphenylethers, 25.0% Dibenzofuranes

Short Annotation: 4 spectra, 4 molecules, 3 classes: 50.0% Depsidones, 25.0% Diphenylethers, 25.0% Dibenzofuranes

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 0.9385077929807112. 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
loss_44.9750 0.052
fragment_480.2350 0.052
fragment_383.1550 0.047
loss_142.0550 0.046
fragment_113.0050 0.043
loss_114.0650 0.043
fragment_512.1950 0.043
fragment_158.9850 0.040
loss_68.0850 0.040
fragment_260.1350 0.037
fragment_511.1850 0.036
fragment_481.2350 0.035
fragment_106.9650 0.033
loss_120.1050 0.033
loss_141.0550 0.031
fragment_297.9050 0.029
fragment_384.1650 0.027
fragment_482.2350 0.027
  • CCCCCccc1cc(cc(c1)Oc1c(O)cc(O)c(C(=O)O)c1CC(=O)CCCCC)OC (1)
loss_42.9750 0.026
fragment_437.2350 0.017
  • CCCCCC(=O)Cc1cccc(c1)Oc1ccc(O)c2C(=O)OC(CCCCC)Cc12 (1)
loss_116.0750 0.017
fragment_409.1350 0.017
fragment_463.2250 0.014
loss_61.9950 0.014
fragment_264.1050 0.011
fragment_261.1250 0.011
fragment_382.1550 0.011
loss_143.0550 0.011
loss_157.0850 0.010
  • CCCCCC(C)(O)OC=O (1)
fragment_513.1950 0.010
fragment_368.1250 0.010
  • CCCCCC(=O)Cc1cc(cc2Oc3ccc(O)cc3OC(=O)c12)OC (1)
fragment_219.1050 0.010
  • CCCCCC(=O)Cc1cc(O)cc(O)c1 (2)
fragment_340.1650 0.007
loss_185.0450 0.007
fragment_189.0550 0.007
  • COc1ccc(C=O)c(c1)CC(C)=O (1)
fragment_262.1150 0.006
fragment_263.0950 0.005
fragment_285.0850 0.004
fragment_625.1450 0.004
fragment_165.0250 0.004
fragment_124.0150 0.003
fragment_123.0150 0.003
fragment_469.2050 0.002
fragment_191.1050 0.002
fragment_137.0350 0.002
fragment_626.1450 0.002
fragment_109.0350 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 4 100 100 0
Organooxygen compound 3 75 91.8 16.8
Alcohol 2 50 12.0 38.0
Organoheterocyclic compound 2 50 14.6 35.4
Oxacycle 2 50 13.8 36.2
Benzenoid 2 50 27.2 22.8
Aromatic heteropolycyclic compound 2 50 15.4 34.6
1-hydroxy-2-unsubstituted benzenoid 2 50 2.5 47.5
Phenol 2 50 1.0 49.0
Organic nitrogen compound 1 25 31.7 6.7
Organopnictogen compound 1 25 24.8 0.2
Organonitrogen compound 1 25 30.9 5.9
Carbonyl group 1 25 20.5 4.5
Vinylogous acid 1 25 0.4 24.6
Chromone 1 25 0.4 24.6
1-benzopyran 1 25 0.7 24.3
1-hydroxy-4-unsubstituted benzenoid 1 25 0.6 24.4

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_642_Pannarol 227.0700 228.0773 None 1.000 0.258
LDB_453_Beta-Collatolic acid 525.2125 526.2198 None 0.914 0.588
LDB_6_Alpha-Alectoronic acid 1023.4014 1024.4087 None 0.771 0.101
LDB_363_Alpha-collatolic acid 525.2125 526.2198 None 0.131 0.187

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.