Mass2Motif: motif_97

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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: 11 spectra, 7 molecules, 3 classes: 42.9% Quinones, 42.9% Xanthones and bis-Xanthones, 14.3% Depsidones

Short Annotation: 11 spectra, 7 molecules, 3 classes: 42.9% Quinones, 42.9% Xanthones and bis-Xanthones, 14.3% 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 0.947664877245469. 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_227.0350 0.099
  • O=C(c1cccc(O)c1)c1cc(O)cc(O)c1 (1)
fragment_281.0850 0.091
  • CCCc1cccc2OC(=O)c3ccc(cc3Oc12)OC (4)
fragment_367.1950 0.079
  • CCCCCc1cc(O)ccc1Oc1cc(cc(c1)C(=O)CCCC)OC (4)
fragment_285.0450 0.079
  • O=C1c2cc(O)cc(O)c2C(=O)c2c(O)cc(CO)cc21 (2)
  • CC(=O)c1c(O)cc(cc1O)C(=O)c1cc(O)cc(O)c1 (1)
loss_63.9650 0.073
fragment_411.1850 0.054
  • CCCCCc1cc(O)cc2OC(=O)c3c(cc(cc3C(=O)CCCC)OC)Oc12 (4)
fragment_352.1650 0.051
  • CCCCC(=O)c1cc(cc2Oc3c(cccc3OCc21)CCC)OC (4)
fragment_455.1750 0.049
  • CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2 (2)
fragment_309.1150 0.043
  • CCCCCc1cccc2OC(=O)c3ccc(cc3Oc12)OC (4)
fragment_199.0350 0.042
  • ccc1coc2cc(O)cc(C)c2c1=O (1)
  • ccc1cC(=O)c2cccc(O)c2C1=O (1)
fragment_295.0950 0.028
  • CCCCCc1cc(O)cc2OC(=O)c3ccccc3Oc12 (4)
fragment_369.1750 0.024
  • CCCCCc1c(cccc1C(=O)O)Oc1cc(cc(c1)C(=O)CC)OC (4)
fragment_296.1050 0.022
  • CCCCCc1cc(O)cc2OC(=O)c3ccccc3Oc12 (4)
fragment_269.0150 0.020
  • O=C1c2cc(O)cc(O)c2C(=O)c2c(O)cc(O)cc21 (1)
loss_91.9650 0.019
loss_91.9550 0.019
fragment_133.1050 0.013
fragment_298.0850 0.008
  • CCCc1cc(O)cc2OC(=O)c3ccc(cc3Oc12)OC (3)
fragment_75.9050 0.008
fragment_354.1450 0.008
  • CCCCCc1cc(cc2Oc3c(cc(O)cc3OC(=O)c12)CC)OC (3)
loss_34.9650 0.007
fragment_143.0450 0.007
loss_147.9450 0.007
fragment_233.0850 0.006
  • CCCCC(=O)c1cc(cc(O)c1C=O)OC (3)
loss_62.9550 0.005
fragment_228.0350 0.005
fragment_267.1050 0.005
fragment_256.0350 0.004
fragment_228.1050 0.004
loss_62.8950 0.004
fragment_200.0450 0.004
loss_90.9550 0.004
fragment_91.9750 0.004
loss_107.8850 0.003
fragment_183.1150 0.003
fragment_256.0250 0.003
fragment_115.0550 0.003
loss_175.9450 0.003
fragment_200.4450 0.003
loss_90.5550 0.003
fragment_384.1550 0.003
  • CCCCCc1c(ccc(O)c1C(=O)O)Oc1cc(cc(c1)C(=O)CC)OC (1)
fragment_675.8350 0.002
loss_119.9550 0.002
fragment_171.0450 0.002
loss_174.0550 0.002
fragment_183.0450 0.002
fragment_446.1450 0.002
loss_107.9550 0.002
loss_172.9350 0.002
fragment_118.0650 0.002
fragment_117.0450 0.001
loss_173.9550 0.001
loss_190.4650 0.001
fragment_100.5350 0.001
fragment_758.2950 0.001
fragment_191.0350 0.001
  • COc1cc(O)c(C=O)c(c1)C(C)=O (2)
fragment_399.8950 0.001
fragment_257.0850 0.001
  • cc1cOc2cccc(C(=O)CCCC)c2C(=O)O1 (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 11 100 100 0
Organooxygen compound 11 100 91.8 8.2
Benzenoid 6 54.5 27.2 27.3
Aromatic heteropolycyclic compound 3 27.3 15.4 11.8
Organoheterocyclic compound 3 27.3 14.6 12.7
Carbonyl group 2 18.2 20.5 2.3
Oxacycle 2 18.2 13.8 4.3
Organic nitrogen compound 1 9.1 31.7 22.6
Organonitrogen compound 1 9.1 30.9 21.8

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_297_Lobaric acid 933.3310 934.3383 None 1.000 0.489
LDB_713_2-Chloronorlichexanthone 290.9989 292.0061 None 1.000 0.306
LDB_48_Lobaric acid 911.3490 912.3563 None 1.000 0.478
LDB_678_4-Chloronorlichexanthone 290.9972 292.0045 None 1.000 0.264
LDB_145_Citreorosein 593.0696 594.0769 None 0.970 0.079
LDB_157_Citreorosein 571.0877 572.0950 None 0.938 0.079
LDB_125_Lobaric acid 455.1706 456.1779 None 0.508 0.427
LDB_292_Lobaric acid 487.1968 488.2041 None 0.257 0.404
LDB_98_Haematommone 313.0348 314.0421 None 0.222 0.095
LDB_627_7-Chloronorlichexanthone 290.9969 292.0042 None 0.200 0.186
LDB_316_Emodic acid 299.0192 300.0265 None 0.098 0.137

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.