Mass2Motif: motif_44

Return to experiment 200421_LDB_NEG_07

Mass2Motif Annotation

The following are the full annotation and the short annotation (used for network visualisation) assigned to this Mass2Motif.

Annotation: 6 spectra, 4 molecules, 3 classes: 50.0% Depsidones, 25.0% Mycosporines, 25.0% Quinones

Short Annotation: 6 spectra, 4 molecules, 3 classes: 50.0% Depsidones, 25.0% Mycosporines, 25.0% Quinones

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 0.9472365697473832. 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_76.0150 0.062
  • COC=O.O (2)
  • CO.O=CO (1)
fragment_334.9850 0.057
  • Cc1ccc(C)c2Oc3c(Cl)c(O)c(Cl)c(C)c3C(=O)Oc12 (2)
fragment_209.0450 0.039
  • COc1cc(cc(OC=O)c1C)C(=O)O (1)
fragment_335.9950 0.036
  • Cc1ccc(C)c2Oc3c(Cl)c(O)c(Cl)c(C)c3C(=O)Oc12 (1)
fragment_357.0650 0.035
  • COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(C=O)c1O2 (2)
fragment_153.0550 0.029
loss_149.0750 0.029
loss_180.0350 0.029
loss_75.0050 0.029
  • COC=O.O (1)
fragment_254.0250 0.029
  • O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21 (1)
loss_51.1050 0.018
fragment_251.0250 0.018
fragment_296.9750 0.016
  • Cc(cO)c1cOc2c(Cl)cc(Cl)c(C)c2C(=O)O1 (1)
loss_74.0150 0.015
fragment_336.9850 0.015
fragment_331.0850 0.015
  • COc1cc(C(=O)O)c(Oc2cc(C)cc(O)c2C=O)c(O)c1C (1)
loss_58.0050 0.015
loss_108.0450 0.015
  • CC(=O)O.CO.O (1)
loss_104.0150 0.015
  • COC=O.O=CO (2)
  • C=O.CO.O=CO (1)
fragment_306.9950 0.014
  • Cc1cc(Oc2cc(C)c(Cl)c(O)c2Cl)c(C)cc1O (2)
fragment_194.0850 0.013
  • CC(CO)NC1=CC(=O)CC(CO)C1 (1)
fragment_198.1150 0.012
loss_98.9250 0.012
fragment_254.0550 0.011
  • Cc1cccc2Oc3cc(O)cc(C)c3C(=O)Oc12 (2)
loss_135.0250 0.011
fragment_226.0650 0.011
loss_163.0250 0.011
fragment_207.1350 0.011
loss_94.9950 0.011
loss_130.0350 0.010
fragment_172.0950 0.010
loss_164.0350 0.010
loss_180.0450 0.010
loss_32.0250 0.010
loss_114.0250 0.010
fragment_225.0550 0.010
loss_18.0150 0.009
fragment_284.1150 0.009
loss_75.0150 0.007
fragment_181.0550 0.007
fragment_297.9750 0.007
loss_113.0250 0.007
fragment_202.1050 0.007
loss_100.0250 0.007
fragment_237.0550 0.007
  • Cc1cccc2Oc3cccc(C)c3C(=O)Oc12 (1)
loss_114.0350 0.007
  • CccC(=O)OC.O (1)
fragment_226.0250 0.007
  • cc(O)c1C(=O)c2c(O)cccc2C(=O)c1c (1)
loss_152.0350 0.007
fragment_149.0250 0.006
  • Cc1ccc(C(=O)O)c(O)c1 (1)
fragment_234.1350 0.006
loss_67.9950 0.006
fragment_254.9950 0.006
loss_42.0450 0.006
fragment_178.0550 0.006
  • O=C1C=C(CC(CO)C1)NCCO (1)
loss_124.0750 0.006
  • CCC(=O)O.CO.O (1)
loss_136.0350 0.006
fragment_177.0150 0.006
  • Cc1cc(O)c(C=O)c(O)c1C=O (1)
fragment_375.0350 0.006
loss_35.9750 0.006
fragment_367.0150 0.005
fragment_253.0550 0.005
  • Cc1cccc2Oc3cc(O)cc(C)c3C(=O)Oc12 (1)
fragment_252.1050 0.005
loss_50.0250 0.005
fragment_270.0550 0.005
  • Cc1cc(O)cc2Oc3ccc(O)c(C)c3OC(=O)c12 (1)
loss_119.0350 0.005
fragment_313.0750 0.005
loss_71.0150 0.004
  • CO.cC=O (1)
fragment_197.0950 0.004
loss_99.9350 0.004
fragment_298.9750 0.004
loss_112.0350 0.004
fragment_100.0950 0.003
fragment_279.0050 0.003
loss_132.0050 0.003
loss_190.0650 0.003
fragment_112.0550 0.003
fragment_105.0350 0.002
  • Cc1cccc(O)c1 (1)
fragment_170.0450 0.002
fragment_281.0450 0.002
  • Cc1cccc2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc12 (1)
fragment_68.9950 0.002
loss_98.0050 0.002
fragment_199.0350 0.002
loss_192.0250 0.002
fragment_91.9750 0.002
loss_126.9950 0.001
fragment_142.0550 0.001
loss_154.9850 0.001
fragment_545.6850 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 6 100 100 0
Organooxygen compound 6 100 91.8 8.2
Organic nitrogen compound 4 66.7 31.7 34.9
Organopnictogen compound 4 66.7 24.8 41.9
Organonitrogen compound 4 66.7 30.9 35.8
Azacycle 2 33.3 14.0 19.4
Benzenoid 2 33.3 27.2 6.1
Alcohol 1 16.7 12.0 4.7
Oxacycle 1 16.7 13.8 2.8
Aromatic heteropolycyclic compound 1 16.7 15.4 1.2
Carbonyl group 1 16.7 20.5 3.8

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_809_Mycosporine glutamicol 302.1270 303.1343 None 1.000 0.241
LDB_27_Psoromic acid 389.0873 390.0946 None 1.000 0.350
LDB_810_Leoidin 411.0021 412.0094 None 1.000 0.259
LDB_379_Leoidin 411.0038 412.0111 None 0.973 0.277
LDB_649_Fallacinal 297.0383 298.0455 None 0.741 0.091
LDB_531_Psoromic acid 389.0873 390.0946 None 0.725 0.278

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.