Mass2Motif: motif_14

Return to experiment 200421_LDB_POS_04

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, 3 classes: 60.0% Xanthones and bis-Xanthones, 20.0% Depsides (Didepsides), 20.0% Depsidones

Short Annotation: 12 spectra, 5 molecules, 3 classes: 60.0% Xanthones and bis-Xanthones, 20.0% Depsides (Didepsides), 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 0.9442338889688405. 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_235.1350 0.230
  • CCCCCc1cc(cc(OC)c1C=O)OC (6)
  • CCCCCc1cc(OC)c(cc1C=O)OC (2)
fragment_495.2350 0.082
fragment_344.9450 0.082
  • Cc1cc(O)c(Cl)c2oc3c(Cl)cc(Cl)c(O)c3c(=O)c12 (2)
fragment_513.2450 0.074
fragment_323.9950 0.044
  • COc1c(Cl)ccc2oc3c(Cl)c(O)cc(C)c3c(=O)c12 (1)
loss_58.0350 0.041
fragment_352.9650 0.041
loss_17.9850 0.041
loss_78.9950 0.039
  • C.CO.Cl (1)
fragment_243.0950 0.019
fragment_325.0250 0.016
loss_77.9550 0.016
loss_92.0350 0.016
fragment_310.9550 0.016
fragment_316.9250 0.011
loss_86.0650 0.011
fragment_338.9450 0.008
loss_31.9950 0.008
loss_73.0650 0.008
  • CO.ccC (1)
fragment_329.9250 0.008
  • COcc(Cl)c1cc(=O)c2c(OC)c(Cl)cc(Cl)c2o1 (1)
fragment_253.9550 0.007
  • cc(Cl)c1cc(=O)c2cc(Cl)c(O)cc2o1 (1)
loss_116.9950 0.007
fragment_139.0350 0.007
fragment_898.6250 0.006
fragment_151.0750 0.006
  • COc1cc(C)cc(c1)OC (6)
  • COc1ccc(C)cc1OC (1)
fragment_217.1250 0.006
  • CCCCCc1cc(cc(OC)c1C)OC (7)
fragment_236.1350 0.005
loss_185.9350 0.005
fragment_217.0550 0.005
fragment_301.9350 0.005
loss_101.0550 0.005
fragment_149.2050 0.004
fragment_192.0750 0.004
  • CCCc1cccc(OC)c1C(=O)O (3)
loss_88.9950 0.004
fragment_281.9450 0.004
  • cc(O)c(Cl)c1cc(=O)c2c(O)c(Cl)ccc2o1 (1)
fragment_337.9350 0.004
loss_33.0050 0.004
fragment_177.0950 0.003
  • CCCCCc1cc(O)cc(O)c1 (4)
loss_23.0150 0.003
fragment_316.3350 0.003
loss_178.8950 0.003
fragment_193.0850 0.002
  • CCCc1cccc(OC)c1C(=O)O (3)
fragment_115.3050 0.002
fragment_112.7150 0.002
fragment_125.5250 0.002
fragment_108.4350 0.002
fragment_90.6250 0.002
fragment_85.8250 0.002
fragment_149.2350 0.002
loss_51.0750 0.002
fragment_444.1650 0.002
fragment_188.0850 0.002
  • CCCCCc1ccccc1C(=O)O (3)
loss_151.9650 0.002
fragment_218.9850 0.002
  • Ccc1coc2cc(O)c(Cl)cc2c1=O (1)
fragment_159.8050 0.002
loss_135.6450 0.001
fragment_359.5850 0.001
fragment_162.0650 0.001
  • CCc1cc(ccc1C=O)OC (1)
loss_115.9850 0.001
fragment_254.9650 0.001
  • cc(Cl)c1cc(=O)c2cc(Cl)c(O)cc2o1 (1)
loss_73.9750 0.001
fragment_296.9650 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 10 83.3 95.7 12.4
Organic nitrogen compound 4 33.3 18.5 14.8
Organonitrogen compound 4 33.3 18.9 14.4
Organopnictogen compound 3 25 14.1 10.9
Aromatic heteropolycyclic compound 3 25 10.3 14.7
Benzenoid 2 16.7 22.0 5.3
Azacycle 2 16.7 9.1 7.5
Alcohol 1 8.3 15.8 7.5
Heteroaromatic compound 1 8.3 5.4 3.0
Organoheterocyclic compound 1 8.3 15.0 6.7

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_24_"1,3,6-tri-O-methylarthothelin" 402.9876 401.9804 None 1.000 0.318
LDB_705_"2,5-Dichloronorlichexanthone" 370.9466 369.9393 None 1.000 0.135
LDB_193_Planaic acid 495.2359 494.2286 None 1.000 0.358
LDB_280_Planaic acid 967.4820 966.4747 None 1.000 0.425
LDB_489_Planaic acid 495.2359 494.2286 None 1.000 0.345
LDB_431_Planaic acid 473.2539 472.2466 None 1.000 0.256
LDB_148_Planaic acid 962.5266 961.5193 None 1.000 0.250
LDB_578_Planaic acid 473.2539 472.2466 None 0.976 0.250
LDB_103_Planaic acid 536.2624 535.2551 None 0.599 0.425
LDB_562_Tri-O-methylarthothelin 402.9907 401.9834 None 0.510 0.160
LDB_234_3-Methoxycolensoic acid 962.4538 961.4465 None 0.102 0.234
LDB_332_3-Methoxycolensoic acid 490.2441 489.2368 None 0.080 0.230

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.