Mass2Motif: motif_3

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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: 9 spectra, 3 molecules, 3 classes: 33.3% Quinones, 33.3% Cleavage Products of Depsides and Depsidones, 33.3% Depsidones

Short Annotation: 9 spectra, 3 molecules, 3 classes: 33.3% Quinones, 33.3% Cleavage Products of Depsides and Depsidones, 33.3% 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 0.9380263490552311. 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_396.1950 0.074
  • CCCCCc1cccc2OCc3c(cc(OC)c(O)c3Oc12)CC(=O)CCC (5)
fragment_297.1150 0.064
  • CCCCCc1cccc2OC(=O)c3cccc(O)c3Oc12 (5)
fragment_179.1050 0.062
  • CCCCCc1cc(O)cc(O)c1 (3)
fragment_249.1150 0.054
  • CCCCCC(=O)Cc1cc(O)c(O)c(c1)OC (4)
fragment_499.1950 0.041
  • CCCCCC(=O)Cc1cc(OC)c(O)c2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2 (2)
fragment_299.0250 0.041
  • O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O (2)
fragment_411.2150 0.039
  • CCCCCC(=O)Cc1cc(OC)c(O)c(c1)Oc1ccc(O)cc1CCCCC (4)
loss_103.0050 0.033
  • CC.O.O.O=CO (2)
fragment_412.2250 0.030
loss_86.9750 0.030
fragment_342.1150 0.029
  • CCCCCc1cc(O)cc2OC(=O)c3ccc(OC)c(O)c3Oc12 (4)
fragment_327.0850 0.026
  • CCCCCc1cc(O)cc2OC(=O)c3ccc(O)c(O)c3Oc12 (4)
fragment_133.0350 0.026
fragment_341.1050 0.024
  • CCCCCc1cc(O)cc2OC(=O)c3ccc(OC)c(O)c3Oc12 (3)
fragment_275.0950 0.021
  • CCCCCC(=O)Cc1cc(OC)c(O)cc1C(=O)O (3)
loss_102.9950 0.020
fragment_456.2150 0.020
loss_101.9950 0.020
fragment_397.1950 0.020
loss_157.0850 0.020
  • CCCCCC(C)=O.O=CO (2)
loss_172.1050 0.018
  • C.CCCCCC(C)=O.O=CO (2)
loss_146.0550 0.015
  • CCCCCC=O.O.O.O (2)
fragment_455.2050 0.015
  • CCCCCC(=O)Cc1cc(OC)c(O)c2Oc3c(cc(O)cc3OC(=O)c12)CCCCC (3)
fragment_353.1450 0.014
  • CCCCCc1c(C=O)ccc2OC(=O)c3c(C)cc(cc3Oc21)OC (3)
fragment_413.1950 0.013
  • CCCCCC(=O)Cc1cc(OC)c(O)c(c1)Oc1cccc(C(=O)O)c1CCC (3)
loss_43.9650 0.011
fragment_455.2250 0.011
fragment_298.1150 0.010
fragment_250.1150 0.009
loss_158.0850 0.008
loss_85.9850 0.008
fragment_413.2050 0.008
loss_158.0950 0.008
  • CCCCCC(C)=O.O=CO (1)
fragment_414.2050 0.007
loss_84.9950 0.007
fragment_353.1350 0.007
  • CCCCCc1c(C=O)ccc2OC(=O)c3c(C)cc(cc3Oc21)OC (1)
fragment_339.1250 0.006
  • CCCCCc1cccc2OC(=O)c3c(C)cc(OC)c(O)c3Oc12 (2)
fragment_180.1150 0.005
fragment_69.0050 0.005
loss_160.0750 0.005
  • CCCCCC=O.O.O=CO (1)
fragment_521.1850 0.005
loss_156.0750 0.004
  • CCCCCC(C)=O.O=CO (1)
fragment_343.1150 0.004
  • CCCCCc1cc(O)cc2OC(=O)c3ccc(OC)c(O)c3Oc12 (1)
fragment_205.0850 0.004
  • CCCCCc1cccc(O)c1C(=O)O (3)
loss_86.0050 0.004
  • CC.O.O=CO (1)
fragment_356.1250 0.004
  • CCCCCc1cc(O)cc2OC(=O)c3c(C)cc(OC)c(O)c3Oc12 (1)
fragment_255.0350 0.004
  • O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21 (2)
fragment_276.1050 0.003
  • CCCCCC(=O)Cc1cc(OC)c(O)cc1C(=O)O (1)
fragment_241.0550 0.003
  • CCCCCC(=O)Cc1cc(O)cc(O)c1C=O (1)
fragment_137.0950 0.002
  • ccCC(=O)CCCCC (2)
fragment_261.0750 0.002
  • CCCCCC(=O)Cc1cc(O)c(O)c(O)c1C=O (1)
fragment_599.1250 0.002
fragment_211.0450 0.002
  • O=C(c1ccccc1)c1cc(O)cc(O)c1 (2)
fragment_241.0650 0.002
fragment_136.0150 0.002
  • O=C(O)c1ccccc1O (1)
fragment_91.9750 0.002
loss_69.9950 0.001
fragment_109.0350 0.001
fragment_499.2650 0.001
fragment_273.0450 0.001
  • O=C(O)c1cc(O)cc(c1)C(=O)c1cc(O)cc(O)c1 (1)
fragment_122.0350 0.001
  • COc1ccccc1O (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 9 100 100 0
Organooxygen compound 9 100 91.8 8.2
Benzenoid 2 22.2 27.2 5.0
Carbonyl group 2 22.2 20.5 1.8
Oxacycle 1 11.1 13.8 2.7
1-hydroxy-2-unsubstituted benzenoid 1 11.1 2.5 8.7
Secondary alcohol 1 11.1 6.1 5.0
Organoheterocyclic compound 1 11.1 14.6 3.5
Organic nitrogen compound 1 11.1 31.7 20.6
Organopnictogen compound 1 11.1 24.8 13.6
Organonitrogen compound 1 11.1 30.9 19.8

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_203_Lividic acid 1021.3834 1022.3907 None 1.000 0.493
LDB_255_Lividic acid 999.4014 1000.4087 None 1.000 0.488
LDB_337_Emodic acid 599.0462 600.0535 None 0.979 0.048
LDB_166_Emodic acid 621.0281 622.0354 None 0.972 0.049
LDB_127_Lividic acid 499.1968 500.2041 None 0.951 0.549
LDB_691_Lividic acid 499.1910 500.1983 None 0.946 0.657
LDB_543_Lividic acid 499.1968 500.2041 None 0.912 0.628
LDB_378_Haematommic acid 177.0188 178.0261 None 0.407 0.034
LDB_433_Haematommic acid 195.0293 196.0366 None 0.098 0.032

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.