Mass2Motif: motif_20

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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, 4 molecules, 4 classes: 25.0% Mycosporines, 25.0% Cleavage Products of Depsides and Depsidones, 25.0% Dibenzofuranes, 25.0% Depsidones

Short Annotation: 7 spectra, 4 molecules, 4 classes: 25.0% Mycosporines, 25.0% Cleavage Products of Depsides and Depsidones, 25.0% Dibenzofuranes, 25.0% 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 0.9603829213395616. 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_87.9750 0.058
  • O.O=COCO (1)
  • O=CO.O=CO (1)
fragment_297.0450 0.051
  • Cc1ccc2c(oc3cc(O)c(C(=O)O)c(C)c32)c1C(=O)O (3)
loss_115.9750 0.051
  • C=O.O.O=COCO (1)
  • O.O.O=C(O)ccO (1)
fragment_227.0750 0.049
  • Cc1cc(O)c2c(c1)oc1cc(O)cc(C)c12 (2)
loss_128.0050 0.048
loss_18.0050 0.048
  • O (2)
fragment_271.0650 0.045
  • Cc1cc(O)c2c(c1)oc1cc(O)c(C(=O)O)c(C)c12 (2)
loss_43.9850 0.040
  • C=O.O (1)
  • O=CO (1)
loss_103.0050 0.037
  • C.O=CO.O=CO (1)
fragment_212.0450 0.037
  • Cc1cc(O)cc2oc3cccc(O)c3c12 (1)
fragment_283.0650 0.031
  • Cc1cccc2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc12 (1)
fragment_199.0750 0.029
  • cc1oc2c(C=O)c(C)ccc2c1cC (1)
fragment_107.0550 0.025
  • Cc1cccc(O)c1 (1)
fragment_284.1050 0.025
fragment_227.0450 0.025
loss_17.0350 0.025
loss_143.9950 0.025
fragment_243.0350 0.024
fragment_327.0550 0.022
  • Cc1cc2C(=O)OC(O)c2c2Oc3cc(O)cc(C)c3C(=O)Oc12 (1)
fragment_255.0650 0.021
  • Cc1cccc2Oc3cc(O)cc(C)c3C(=O)Oc12 (1)
loss_61.9950 0.018
fragment_253.0550 0.017
  • Cc1ccc2c(c1)oc1cc(O)c(C(=O)O)c(C)c12 (2)
loss_121.1150 0.012
fragment_180.0250 0.012
loss_117.9850 0.012
  • C.O.O=CO.O=CO (1)
fragment_197.0650 0.011
  • Cc1cc(O)cc2oc3ccccc3c12 (2)
fragment_283.1350 0.011
loss_130.9950 0.010
fragment_240.0450 0.010
loss_183.9950 0.009
fragment_187.0450 0.008
fragment_211.0650 0.007
loss_159.9750 0.007
fragment_211.0750 0.007
loss_89.9950 0.007
  • O=CO.O=CO (1)
loss_159.9650 0.007
loss_63.0450 0.005
fragment_238.0950 0.005
loss_143.9650 0.004
loss_35.0350 0.004
  • N.O (1)
fragment_266.1050 0.004
  • COC1C(=O)CC(C)(O)CC=1NC(CO)CCC=O (1)
fragment_153.0250 0.004
loss_148.1150 0.004
fragment_171.0450 0.003
loss_199.9950 0.003
fragment_171.0550 0.003
loss_199.9850 0.003
fragment_171.0850 0.002
fragment_162.1350 0.002
loss_139.0050 0.002
fragment_149.2150 0.002
loss_64.0550 0.002
  • CO.CO (1)
fragment_237.0850 0.002
  • NC(=O)CCCNC1=CC(=O)CC(O)(CO)C1 (1)
fragment_327.0450 0.002
  • Cc1cc2C(=O)OC(O)c2c2Oc3cc(O)cc(C)c3C(=O)Oc12 (1)
fragment_151.0450 0.002
fragment_149.0250 0.002
loss_29.0650 0.002
fragment_122.0150 0.002
fragment_181.2250 0.002
fragment_251.0750 0.002
loss_119.9150 0.002
loss_50.0650 0.002
fragment_108.0350 0.002
loss_43.0450 0.002
loss_164.8850 0.002
fragment_136.2550 0.002
loss_147.0950 0.002
fragment_154.0450 0.002
fragment_121.0350 0.001

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
Benzenoid 4 57.1 27.2 29.9
Aromatic heteropolycyclic compound 4 57.1 15.4 41.7
Azacycle 1 14.3 14.0 0.3
Organic nitrogen compound 1 14.3 31.7 17.5
Organopnictogen compound 1 14.3 24.8 10.5
Organonitrogen compound 1 14.3 30.9 16.6
Oxacycle 1 14.3 13.8 0.4
Heteroaromatic compound 1 14.3 5.3 9.0

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_357_Norstictic acid 371.0403 372.0476 None 1.000 0.406
LDB_737_Mycosporine glutaminol 301.1400 302.1473 None 1.000 0.178
LDB_437_Pannaric acid 315.0505 316.0578 None 0.884 0.468
LDB_216_Pannaric acid 315.0505 316.0578 None 0.846 0.461
LDB_645_Norstictic acid 371.0385 372.0458 None 0.579 0.303
LDB_614_Divarinol 151.0763 152.0836 None 0.307 0.032
LDB_662_Pannaric acid 315.0491 316.0563 None 0.297 0.232

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.