Mass2Motif: motif_99

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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, 6 molecules, 5 classes: 33.3% N-Containing Compounds, 16.7% Chromanes and Chromones, 16.7% Xanthones and bis-Xanthones, 16.7% Quinones, 16.7% Depsidones

Short Annotation: 14 spectra, 6 molecules, 5 classes: 33.3% N-Containing Compounds, 16.7% Chromanes and Chromones, 16.7% Xanthones and bis-Xanthones, 16.7% Quinones, 16.7% 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 0.9303939319655082. 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_413.1950 0.208
  • CCCCCc1cccc2Oc3c(cc(O)c(C(=O)O)c3CCCCC)OC(=O)c12 (6)
fragment_473.2150 0.131
  • CCCCCc1cc(OC)c(OC)c2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2 (5)
fragment_323.0550 0.072
fragment_208.1350 0.052
  • CC(C)C(N)COC(=O)c1ccccc1 (1)
fragment_190.1250 0.048
  • CC(C)C(C)NC(=O)c1ccccc1 (1)
  • CCC(C)CNC(=O)c1ccccc1 (1)
fragment_221.1150 0.037
  • CCCCCc1cc(O)c(OC)c(c1)OC (3)
fragment_455.2050 0.036
  • CCCCCc1cc(OC)c(OC)c2Oc3c(cc(O)c(C=O)c3CCCCC)OC(=O)c12 (5)
fragment_345.9650 0.033
fragment_227.0350 0.033
fragment_105.0350 0.033
  • O=Cc1ccccc1 (2)
fragment_344.9450 0.019
  • Cc1c(Cl)c(O)c(Cl)c2oc3ccc(Cl)c(O)c3c(=O)c12 (1)
fragment_249.1150 0.015
  • CCCCCc1cc(OC)c(cc1C(=O)O)OC (3)
fragment_387.2150 0.015
  • CCCCCc1c(ccc(O)c1C=O)Oc1cc(cc(OC)c1OC)CCC (6)
fragment_253.1450 0.014
  • CCCCCc1cc(OC)c(cc1C(=O)O)OC (2)
fragment_385.1250 0.012
  • CCCCCc1c(C=O)c(O)cc2OC(=O)c3ccc(OC)c(OC)c3Oc21 (5)
fragment_487.2350 0.012
loss_34.9650 0.009
fragment_354.0050 0.009
fragment_369.1650 0.009
  • CCCCCc1cc(O)cc2OC(=O)c3c(ccc(OC)c3Oc12)CCC (3)
fragment_429.2250 0.009
  • CCCCCc1cc(O)cc2OC(=O)c3c(cc(OC)c(OC)c3Oc12)CCCCC (4)
fragment_281.1450 0.009
fragment_267.1250 0.008
  • CCCCCc1cc(OC)c(OC)c(O)c1C(=O)O (1)
fragment_303.1550 0.007
fragment_218.1150 0.006
  • CCC(C)C(C=O)NC(=O)c1ccccc1 (2)
fragment_247.0950 0.005
  • CCCCCc1cc(O)cc2OC(=O)ccOc12 (4)
fragment_161.0950 0.005
  • CCCCCc1cccc(O)c1 (1)
fragment_455.2150 0.005
loss_104.0550 0.005
fragment_359.2250 0.004
  • cc1OC(=O)c2c(ccc(OC)c2Oc1cCCCCC)CCCCC (5)
fragment_359.1450 0.004
  • CCCCCc1cc(O)cc2OC(=O)c3ccc(OC)c(OC)c3Oc12 (4)
fragment_413.2350 0.004
loss_59.9850 0.004
fragment_189.0950 0.004
  • CCCCCc1cccc(O)c1C=O (3)
fragment_455.1850 0.003
loss_18.0350 0.003
fragment_77.0350 0.003
loss_88.0950 0.003
  • CCCCC.O (1)
fragment_441.1850 0.003
fragment_281.1350 0.003
  • CCCCCc1cc(OC)c(OC)c(O)c1C(=O)Oc (1)
loss_136.0750 0.002
loss_121.0750 0.002
fragment_91.9750 0.002
loss_122.0350 0.002
  • O=C(O)c1ccccc1 (1)
fragment_303.2050 0.002
  • CCC(C)C(NC(=O)c1ccccc1)C(=O)NC(C)C(C)C (1)
fragment_473.1050 0.002
fragment_369.1750 0.002
fragment_101.0750 0.002
loss_146.0950 0.002
fragment_129.0750 0.002
loss_104.0450 0.002
  • CC.CO.O=CO (1)
fragment_86.0950 0.001
fragment_299.0550 0.001
  • COc1cc(C)c2C(=O)Oc3cc(O)ccc3Oc2c1OC (1)
fragment_167.0250 0.001
fragment_179.0650 0.001
  • COc1cc(C)c(C=O)cc1OC (2)
fragment_359.1550 0.001
fragment_385.2050 0.001
  • CCCCCc1cc(O)cc2OC(=O)c3c(cc(O)cc3Oc12)CCCCC (1)
fragment_149.1150 0.001
fragment_239.1250 0.001
fragment_473.1550 0.001
loss_17.0950 0.001
fragment_323.2350 0.001
fragment_385.1350 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 95.7 2.8
Organic nitrogen compound 3 21.4 18.5 2.9
Organopnictogen compound 3 21.4 14.1 7.3
Organonitrogen compound 3 21.4 18.9 2.5
Azacycle 2 14.3 9.1 5.2
Alcohol 2 14.3 15.8 1.6
Organoheterocyclic compound 2 14.3 15.0 0.7
Carbonyl group 2 14.3 20 5.7
Secondary alcohol 1 7.1 7.7 0.5
Oxacycle 1 7.1 18.7 11.5

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_568_Isoarthonin 425.2440 424.2367 None 1.000 0.147
LDB_622_Arthonin 425.2440 424.2367 None 1.000 0.143
LDB_633_Canarione dimethylether 623.1165 622.1092 None 0.982 0.073
LDB_270_Canarione dimethylether 623.1165 622.1092 None 0.906 0.072
LDB_234_3-Methoxycolensoic acid 962.4538 961.4465 None 0.895 0.433
LDB_301_3-Methoxycolensoic acid 505.2438 504.2365 None 0.677 0.528
LDB_556_3-Methoxycolensoic acid 473.2175 472.2102 None 0.633 0.271
LDB_492_Roccellin 491.0956 490.0883 None 0.618 0.035
LDB_654_3-Methoxycolensoic acid 490.2441 489.2368 None 0.596 0.495
LDB_695_3-Methoxycolensoic acid 505.2438 504.2365 None 0.584 0.527
LDB_47_"2,5,7-trichlorolichexanthone" 388.9722 387.9649 None 0.541 0.075
LDB_300_3-Methoxycolensoic acid 473.2175 472.2102 None 0.537 0.314
LDB_332_3-Methoxycolensoic acid 490.2441 489.2368 None 0.500 0.441
LDB_11_Canarione dimethylether 623.1165 622.1092 None 0.138 0.072

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.