Mass2Motif: motif_57

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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, 4 molecules, 3 classes: 50.0% Depsides (Didepsides), 25.0% Cleavage Products of Depsides and Depsidones, 25.0% Depsidones

Short Annotation: 12 spectra, 4 molecules, 3 classes: 50.0% Depsides (Didepsides), 25.0% Cleavage Products of Depsides and Depsidones, 25.0% 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 0.9236929221797067. 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_247.0950 0.321
  • CCCCCC(=O)Cc1cc(O)cc(O)c1C=O (9)
  • CCCCCc1cc2cc(O)cc(O)c2c(=O)o1 (2)
fragment_265.1050 0.167
  • CCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)O (8)
  • ccOc1c(O)cc(O)c(C(=O)O)c1CCCCC (1)
fragment_149.0250 0.098
  • Cc1cccc(O)c1C(=O)O (1)
  • COc1ccccc1C(=O)O (1)
fragment_193.0850 0.036
  • CCCCCc1cc(O)cc(O)c1O (1)
fragment_221.1150 0.031
  • CCCCCC(=O)Cc1cc(O)cc(O)c1 (4)
fragment_123.0450 0.028
  • Cc1cc(O)cc(O)c1 (1)
fragment_235.1350 0.025
  • CCCCCC(=O)Cc1cc(O)cc(c1)OC (5)
fragment_149.1150 0.022
fragment_248.1050 0.020
fragment_146.0350 0.018
  • Oc1cccc2ccocc12 (2)
  • COc1cccc(C)c1C=O (1)
  • CCc1ccccc1C(=O)O (1)
fragment_105.0350 0.018
fragment_279.1250 0.014
  • CCCCCC(=O)Cc1cc(O)cc(OC)c1C(=O)O (5)
fragment_137.0550 0.010
fragment_190.0250 0.009
  • Cc1cc2cc(O)cc(O)c2c(=O)o1 (2)
fragment_266.1150 0.009
fragment_123.4550 0.008
fragment_81.0350 0.007
  • CCCCC=O (1)
loss_93.0450 0.006
fragment_105.4650 0.005
fragment_149.7550 0.004
fragment_146.0550 0.004
fragment_221.1250 0.004
fragment_137.2450 0.003
fragment_443.2050 0.003
fragment_153.0950 0.003
  • CCCCC(=O)cccOC (1)
fragment_243.1050 0.003
  • CCCCCC(=O)Cc1cccc(OC)c1C=O (1)
fragment_293.1050 0.003
  • CCCCCC(=O)Cc1cc(cc(O)c1C(=O)O)OC=O (1)
loss_133.9850 0.003
fragment_439.2550 0.003
  • CCCCCC(=O)Cccc(ccOC)OC(=O)c1ccccc1CC(=O)CCCCC (1)
fragment_341.1750 0.003
fragment_203.1050 0.003
  • CCCCCccc1cc(O)cc(O)c1 (2)
  • CCCCCC(=O)Cc1cccc(O)c1 (2)
fragment_93.0350 0.002
loss_192.0950 0.002
fragment_150.0250 0.002
fragment_249.1150 0.002
  • ccOc1ccc(O)c(C(=O)O)c1CCCCC (1)
fragment_91.9750 0.002
fragment_194.0950 0.002
  • CCCCCc1cc(O)cc(O)c1O (1)
fragment_233.0850 0.001
  • CCCCC(=O)c1cc(cc(O)c1C=O)OC (1)
fragment_439.2450 0.001
  • CCCCCC(=O)Cccc(ccOC)OC(=O)c1ccccc1CC(=O)CCCCC (2)
fragment_471.2050 0.001
  • CCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1 (1)
fragment_228.0750 0.001
fragment_247.1650 0.001
loss_63.3850 0.001
fragment_509.8550 0.001
loss_159.7150 0.001
fragment_413.5150 0.001
fragment_137.0650 0.001
loss_61.2650 0.001
fragment_511.9650 0.001
fragment_395.6050 0.001
loss_177.6350 0.001
loss_97.4650 0.001
fragment_475.7650 0.001
fragment_600.5750 0.001
loss_149.9050 0.001
fragment_423.3250 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 12 100 91.8 8.2
Organonitrogen compound 3 25 30.9 5.9
Carbonyl group 3 25 20.5 4.5
Benzenoid 3 25 27.2 2.2
Organic nitrogen compound 2 16.7 31.7 15.1
Organopnictogen compound 2 16.7 24.8 8.1
Oxacycle 2 16.7 13.8 2.8
Organoheterocyclic compound 1 8.3 14.6 6.3
Aromatic heteropolycyclic compound 1 8.3 15.4 7.1

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_711_Arthoniaic acid 527.2000 528.2073 None 1.000 0.606
LDB_147_Olivetonide 495.2019 496.2092 None 1.000 0.351
LDB_498_Arthoniaic acid 527.2281 528.2354 None 0.999 0.732
LDB_236_Arthoniaic acid 1055.4640 1056.4713 None 0.988 0.741
LDB_233_Arthoniaic acid 573.2336 574.2409 None 0.972 0.758
LDB_286_Arthoniaic acid 527.2281 528.2354 None 0.952 0.751
LDB_180_Olivetonide 283.0737 284.0810 None 0.584 0.356
LDB_292_Lobaric acid 487.1968 488.2041 None 0.433 0.215
LDB_56_Olivetoric acid 943.4116 944.4189 None 0.353 0.687
LDB_63_Olivetoric acid 471.2019 472.2092 None 0.284 0.656
LDB_596_Olivetoric acid 471.1939 472.2012 None 0.256 0.633
LDB_369_Olivetoric acid 471.2019 472.2092 None 0.112 0.348

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.