Mass2Motif: motif_56

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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, 5 molecules, 3 classes: 40.0% Depsidones, 40.0% Depsides (Didepsides), 20.0% Acids

Short Annotation: 9 spectra, 5 molecules, 3 classes: 40.0% Depsidones, 40.0% Depsides (Didepsides), 20.0% Acids

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 0.9375390778653937. 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_209.0850 0.123
  • CCCc1cc(cc(O)c1C(=O)O)OC (5)
fragment_165.0950 0.083
  • CCCc1cc(O)cc(c1)OC (3)
  • COc1cc(C)c(C)c(O)c1C (1)
loss_192.0750 0.066
  • CCCc1cc(cc(O)c1C=O)OC (4)
fragment_225.0750 0.054
  • CCCc1cc(OC)c(O)c(O)c1C(=O)O (4)
fragment_166.0650 0.029
  • CCCc1cc(O)c(O)c(O)c1 (2)
fragment_255.1350 0.029
loss_87.9450 0.029
fragment_71.0150 0.029
fragment_197.0750 0.023
loss_146.0050 0.023
fragment_210.0950 0.023
fragment_445.9450 0.022
fragment_150.0650 0.022
  • CCCc1cc(O)cc(O)c1 (3)
fragment_241.1050 0.020
loss_101.9850 0.020
fragment_256.1150 0.020
  • COc1cc(C)cc(Oc2ccc(O)cc2C)c1C (1)
loss_86.9750 0.020
  • O=CO.O=CO (1)
fragment_211.0950 0.018
loss_131.9950 0.018
fragment_515.9450 0.014
fragment_198.0750 0.014
loss_145.0150 0.014
fragment_166.0750 0.014
fragment_299.0950 0.012
fragment_400.9450 0.012
fragment_150.0750 0.011
fragment_167.0650 0.009
loss_191.0750 0.009
fragment_226.0850 0.008
fragment_247.0550 0.007
fragment_300.0950 0.007
  • COc1cc(C)cc(Oc2ccc(O)c(C(=O)O)c2C)c1C (1)
loss_170.0150 0.007
fragment_173.0650 0.007
fragment_97.9350 0.006
loss_17.0750 0.006
fragment_122.0450 0.005
fragment_119.0550 0.005
fragment_417.9550 0.004
fragment_537.9350 0.004
fragment_210.0850 0.004
fragment_122.0350 0.004
  • COc1cccc(O)c1 (1)
fragment_538.9350 0.004
fragment_384.9750 0.004
fragment_516.9550 0.004
fragment_91.0550 0.004
fragment_253.0050 0.003
fragment_446.9450 0.003
fragment_137.0250 0.003
  • O=Cc1ccc(O)cc1O (2)
fragment_653.9450 0.003
fragment_587.8750 0.003
fragment_401.9450 0.003
fragment_210.0550 0.003
  • CCCc1cc(O)c(O)c(O)c1C(=O)O (2)
fragment_686.8950 0.003
fragment_740.0850 0.002
fragment_709.1550 0.002
fragment_443.0150 0.002
fragment_142.3150 0.002
fragment_178.1450 0.002
fragment_457.1450 0.002
fragment_441.1550 0.002
fragment_209.2150 0.002
fragment_439.1350 0.002
fragment_539.0250 0.002
fragment_735.9150 0.001
fragment_670.8850 0.001
fragment_654.9550 0.001
fragment_331.0150 0.001
fragment_226.0750 0.001
fragment_687.8950 0.001
fragment_470.9350 0.001
fragment_264.0250 0.001
fragment_417.1550 0.001
  • CCCc1cc(OC)cc(O)c1C(=O)Oc1c(OC)cc(CCC)c(C(=O)O)c1O (1)
fragment_85.1450 0.001
fragment_583.9250 0.001
loss_29.8550 0.001
fragment_570.8750 0.001
loss_35.0250 0.001
fragment_79.9850 0.001
fragment_770.5650 0.001
fragment_685.1650 0.001
fragment_600.9050 0.001
fragment_741.0950 0.001
fragment_181.1550 0.001

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
Organic nitrogen compound 5 55.6 31.7 23.8
Organonitrogen compound 5 55.6 30.9 24.7
Organopnictogen compound 4 44.4 24.8 19.7
Carbonyl group 3 33.3 20.5 12.9
Benzenoid 2 22.2 27.2 5.0
Aromatic heteropolycyclic compound 2 22.2 15.4 6.8
Carboxylic acid ester 1 11.1 3.3 7.8
Alcohol 1 11.1 12.0 0.9
Secondary alcohol 1 11.1 6.1 5.0
Azacycle 1 11.1 14.0 2.9
Organoheterocyclic compound 1 11.1 14.6 3.5
Oxacycle 1 11.1 13.8 2.7

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_45_Sekikaic acid 417.1549 418.1622 None 1.000 0.387
LDB_42_Sekikaic acid 857.2997 858.3070 None 1.000 0.394
LDB_659_Sekikaic acid 417.1494 418.1567 None 1.000 0.400
LDB_515_Sekikaic acid 417.1549 418.1622 None 0.952 0.402
LDB_442_Notatic acid 343.0818 344.0891 None 0.940 0.297
LDB_364_Fumaric acid 115.0031 116.0104 None 0.848 0.153
LDB_137_Sekikaic acid 439.1369 440.1442 None 0.323 0.294
LDB_633_Nephroarctin 371.1150 372.1222 None 0.121 0.083
LDB_292_Lobaric acid 487.1968 488.2041 None 0.063 0.075

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.