Mass2Motif: motif_4

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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: 14 spectra, 7 molecules, 4 classes: 42.9% Dibenzofuranes, 28.6% Cleavage Products of Depsides and Depsidones, 14.3% Paraconic acids, 14.3% Depsides (Didepsides)

Short Annotation: 14 spectra, 7 molecules, 4 classes: 42.9% Dibenzofuranes, 28.6% Cleavage Products of Depsides and Depsidones, 14.3% Paraconic acids, 14.3% 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 0.971425796624773. 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_76.0150 0.087
  • CC=O.O.O (2)
  • COC=O.O (1)
fragment_343.0850 0.074
  • CC(=O)C1C(=O)C2(C)c3c(O)c(C)c(O)c(C(C)=O)c3OC2CC=1O (4)
  • CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O (3)
  • CC(=O)C1=C(O)C=C2Oc3c(C)c(O)c(C(C)=O)c(O)c3C2(C)C1=O (1)
loss_32.0250 0.073
  • CO (3)
fragment_299.0950 0.064
  • COC12CC(O)=CC(=O)C1(C)c1cc(C)cc(C(C)=O)c1O2 (4)
  • CC(=O)C=C(O)C=C1Oc2c(cc(C)c(O)c2C(C)=O)C1C (4)
  • CC(=O)C=C(O)C=C1Oc2c(cc(C(C)=O)c(O)c2C)C1C (1)
loss_74.0350 0.055
  • CC=O.CO (2)
fragment_83.0150 0.053
fragment_301.0750 0.050
  • CC(=O)c1c(O)c(C)c(O)c2c1OC1CC(O)=CC(=O)C21C (4)
  • CC(=O)C1C(=O)C2(C)C(=CC=1O)Oc1cc(O)c(C)c(O)c12 (3)
  • CC(=O)c1c(O)c(C)c2OC3=CC(O)=CC(=O)C3(C)c2c1O (1)
fragment_231.0650 0.049
  • CC(=O)c1c(O)c(C)c(O)c2c1OC(C)C2C (4)
  • C=C1Oc2c(C(C)=O)c(O)c(C)c(O)c2C1C (3)
  • C=C1Oc2c(C)c(O)c(C(C)=O)c(O)c2C1C (1)
loss_144.0450 0.037
  • CC(=O)C(C=O)=CO.CO (2)
fragment_177.0150 0.033
  • Cc1cc(O)c(C=O)c(O)c1C=O (1)
fragment_255.0650 0.030
  • COC12CC(O)=CC(=O)C1(C)c1cc(C)ccc1O2 (4)
  • CC(=O)C1C(=O)C2(C)C(=CC=1O)Oc1ccccc12 (2)
  • Cc1cccc2c1OC1=CC(O)=C(C=O)C(=O)C12C (1)
fragment_259.0650 0.029
  • Cc1c(O)cc2OC3CC(O)=CC(=O)C3(C)c2c1O (3)
  • Cc1c(O)cc2OC3=CC(O)=CC(=O)C3(C)c2c1O (3)
  • Cc1c(O)cc(O)c2c1OC1=CC(O)=CC(=O)C12C (1)
loss_120.0450 0.027
  • CC=O.CC=O.O.O (2)
fragment_180.0450 0.026
  • CC(=O)c1c(O)cc(O)c(C)c1O (4)
loss_116.0450 0.025
  • CC=O.CC=O.CO (1)
loss_195.0650 0.023
  • COC1CC(O)=C(C(C)=O)C(=O)C1C (1)
fragment_299.0850 0.017
fragment_301.0650 0.013
fragment_91.9850 0.012
fragment_343.0750 0.012
fragment_286.0450 0.012
  • Cc1c(O)cc2OC3CC(O)=C(C=O)C(=O)C3(C)c2c1O (1)
  • CC(=O)C1C(=O)C2(C)C(=CC=1O)Oc1cc(O)cc(O)c12 (1)
loss_75.0150 0.012
fragment_344.0850 0.011
  • CC(=O)C1C(=O)C2(C)c3c(O)c(C)c(O)c(C(C)=O)c3OC2CC=1O (1)
loss_31.0150 0.011
loss_89.0550 0.011
  • C.CC=O.CO (1)
fragment_315.0850 0.011
  • COC12CC(O)=CC(=O)C1(C)c1c(O)c(C)cc(C(C)=O)c1O2 (2)
  • CC(=O)C=C(O)C=C1Oc2c(C(C)=O)c(O)c(C)c(O)c2C1C (2)
loss_60.0150 0.009
fragment_773.2050 0.008
fragment_259.0550 0.008
loss_186.0450 0.007
fragment_300.0950 0.006
loss_146.0250 0.005
  • CC(=O)C(C=O)=CO.O.O (1)
fragment_229.0850 0.005
  • COC1(C)Oc2c(cc(C)cc2C1C)C(C)=O (1)
  • C=C1Oc2c(cc(C)cc2C1(C)C=O)C(C)=O (1)
fragment_189.0550 0.005
  • CCc1cc(C(C)=O)c(O)c(C)c1O (1)
fragment_139.0350 0.005
  • Cc1c(O)cc(O)cc1O (3)
  • C=CC(O)=C(C=O)C(C)=O (2)
loss_144.0350 0.005
fragment_300.0850 0.004
fragment_95.0450 0.004
fragment_255.0750 0.004
loss_120.0350 0.004
loss_143.0350 0.004
fragment_774.2150 0.004
loss_60.0250 0.003
loss_162.0450 0.003
fragment_213.0650 0.003
fragment_95.0550 0.003
loss_196.0750 0.003
  • COC(=O)c1c(C)cc(O)c(C)c1O (1)
fragment_232.0650 0.003
fragment_315.0950 0.002
fragment_189.0650 0.002
fragment_181.0450 0.002
loss_194.0550 0.002
fragment_232.0750 0.001
fragment_74.7950 0.001
fragment_775.2150 0.001
fragment_179.0350 0.001
fragment_145.0650 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 14 100 100 0
Organooxygen compound 13 92.9 91.8 1.1
Benzenoid 8 57.1 27.2 29.9
Aromatic heteropolycyclic compound 8 57.1 15.4 41.7
Carbonyl group 4 28.6 20.5 8.1
Oxacycle 4 28.6 13.8 14.7
Heteroaromatic compound 4 28.6 5.3 23.3
1-benzopyran 2 14.3 0.7 13.6
Pyranone 1 7.1 0.1 7.0
Pyran 1 7.1 0.1 7.0
Chromone 1 7.1 0.4 6.8
Organoheterocyclic compound 1 7.1 14.6 7.4
Organonitrogen compound 1 7.1 30.9 23.7
Alcohol 1 7.1 12.0 4.9

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_50_Pseudoplacodiolic acid 375.1080 376.1153 None 1.000 0.776
LDB_557_Pseudoplacodiolic acid 375.1080 376.1153 None 1.000 0.721
LDB_259_Usnic acid 375.1080 376.1153 None 1.000 0.767
LDB_765_Pseudoplacodiolic acid 375.1048 376.1120 None 1.000 0.534
LDB_576_Usnic acid 375.1080 376.1153 None 1.000 0.690
LDB_220_Usnic acid 709.1533 710.1606 None 0.496 0.315
LDB_670_Methyl orsellincarboxylate 181.0500 182.0573 None 0.495 0.171
LDB_123_Pseudoplacodiolic acid 773.2058 774.2131 None 0.469 0.385
LDB_680_Atranorin 373.0940 374.1012 None 0.393 0.106
LDB_188_Pseudoplacodiolic acid 789.1797 790.1870 None 0.389 0.377
LDB_433_Haematommic acid 195.0293 196.0366 None 0.305 0.032
LDB_289_Isousnic acid 709.1533 710.1606 None 0.136 0.220
LDB_438_Nephromopsic acid 357.2641 358.2714 None 0.103 0.197
LDB_308_Usnic acid 343.0818 344.0891 None 0.070 0.163

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.