Mass2Motif: motif_59

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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: 7 spectra, 6 molecules, 3 classes: 50.0% Chromanes and Chromones, 33.3% Aliphatic and Cycloaliphatic Compounds, 16.7% Cleavage Products of Depsides and Depsidones

Short Annotation: 7 spectra, 6 molecules, 3 classes: 50.0% Chromanes and Chromones, 33.3% Aliphatic and Cycloaliphatic Compounds, 16.7% Cleavage Products of Depsides and 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 0.9234642049772875. 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_44.9950 0.110
fragment_451.1250 0.062
  • CC(=O)OCC1OC(Oc2cc3oc(C)cc(=O)c3c(O)c2C)C(OC(C)=O)C(O)C1O (2)
loss_46.0050 0.060
fragment_452.1250 0.049
fragment_205.0550 0.048
  • Cc1cc(=O)c2c(O)c(C)c(O)cc2o1 (1)
loss_45.9950 0.034
fragment_281.3350 0.031
fragment_163.1150 0.031
  • CC(C)C1OC(C)C(C)CC1C (1)
fragment_219.0750 0.031
loss_192.0650 0.031
fragment_660.3350 0.031
  • CC(=O)OC(C)CC1CC(OC(C)=O)C(C)C(O)C(C)C(=O)OC(CC(C)OC(C)=O)CC(OC(C)=O)C(C)C(O)C(C)C(=O)O1 (1)
fragment_510.8150 0.028
fragment_423.1250 0.027
  • CC(=O)OCC1OC(Oc2c(C)c(O)c3c(=O)cc(C)oc3c2C)C(O)C(O)C1O (1)
fragment_204.0450 0.026
  • Cc1cc(=O)c2c(O)c(C)c(O)cc2o1 (1)
fragment_424.1350 0.026
  • CC(=O)OCC1OC(Oc2c(C)c(O)c3c(=O)cc(C)oc3c2C)C(O)C(O)C1O (1)
loss_105.0150 0.025
fragment_600.3050 0.025
fragment_206.0550 0.019
fragment_218.0550 0.017
  • Cc1cc(=O)c2c(O)c(C)c(O)c(C)c2o1 (1)
fragment_220.0750 0.017
loss_90.0050 0.015
fragment_265.1750 0.015
fragment_404.2050 0.010
fragment_269.1350 0.010
  • CC(=O)OC(C)CC(O)CCC(C)C(O)C(C)C=O (1)
fragment_661.3450 0.008
fragment_403.1850 0.008
fragment_148.0450 0.006
loss_104.0250 0.006
fragment_601.2950 0.006
fragment_273.1050 0.006
fragment_270.1450 0.006
loss_191.0550 0.006
fragment_164.1150 0.006
fragment_329.1950 0.005
  • CCCC(CC(OC(C)=O)C(C)C(O)C(C)C=O)OC(=O)CC (1)
fragment_330.1650 0.004
fragment_599.3450 0.004
  • CCCC(C)C(CC(CC(C)OC(C)=O)OC(=O)C(C)C(O)C(C)C(CCCC(C)OC(C)=O)OC(C)=O)OC(C)=O (1)
loss_105.9850 0.004
fragment_266.1950 0.004
loss_88.9850 0.004
fragment_344.1850 0.004
fragment_343.1750 0.004
fragment_453.1250 0.003
fragment_274.1350 0.003
fragment_175.0750 0.003
fragment_326.1750 0.003
loss_46.0150 0.003
fragment_659.3150 0.003
fragment_205.1350 0.003
fragment_451.2550 0.003
loss_45.8750 0.003
fragment_325.1350 0.002
fragment_309.1750 0.002
  • CC1OC2(C(C)C(O)C1C)C(C)C1OC(=O)C2(C)C(=O)C1C (1)
fragment_452.2250 0.002
loss_44.9050 0.002
loss_165.0450 0.002
fragment_540.2850 0.002
fragment_161.0650 0.002
  • cc(C)oc1ccc(C)c(O)c1 (2)
fragment_177.0450 0.002
fragment_662.3350 0.002
loss_42.9950 0.002
fragment_405.2150 0.001
loss_106.0250 0.001
fragment_218.1450 0.001
fragment_602.3150 0.001
loss_103.0050 0.001
fragment_205.1650 0.001
fragment_213.1150 0.001
  • CCC(OC(C)=O)C(C)C(O)C(C)C=O (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 7 100 100 0
Organooxygen compound 7 100 91.8 8.2
Organic nitrogen compound 5 71.4 31.7 39.7
Organonitrogen compound 4 57.1 30.9 26.3
Organopnictogen compound 3 42.9 24.8 18.1
Azacycle 2 28.6 14.0 14.6
Carbonyl group 2 28.6 20.5 8.1
Organoheterocyclic compound 1 14.3 14.6 0.3
Benzenoid 1 14.3 27.2 12.9
Aromatic heteropolycyclic compound 1 14.3 15.4 1.2

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_446_Roccellin 497.1295 498.1368 None 1.000 0.392
LDB_362_Galapagin 469.1346 470.1419 None 1.000 0.295
LDB_651_Portentol 355.1738 356.1810 None 1.000 0.180
LDB_605_Beta-orcinol 137.0600 138.0673 None 1.000 0.059
LDB_778_Roccellin 497.1236 498.1308 None 0.976 0.380
LDB_685_Lepranthin 705.3264 706.3336 None 0.966 0.303
LDB_749_Mollin 455.1080 456.1153 None 0.126 0.131

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.