Mass2Motif: motif_13

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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: 12 spectra, 5 molecules, 2 classes: 60.0% Acids, 40.0% Cleavage Products of Depsides and Depsidones

Short Annotation: 12 spectra, 5 molecules, 2 classes: 60.0% Acids, 40.0% 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 0.8993561399037515. 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_201.1450 0.194
  • CCC(C)CC(C)C(O)C(C)C(=O)O (6)
fragment_73.0250 0.122
loss_184.1450 0.095
  • CCC(C)CC(C)CC(C)C(=O)O (4)
fragment_200.9950 0.068
  • Cc1c(Cl)c(O)cc(O)c1C(=O)O (1)
fragment_93.0350 0.058
fragment_157.0050 0.055
  • Cc1cc(O)cc(O)c1Cl (2)
loss_119.9950 0.050
loss_32.0050 0.034
fragment_353.2450 0.034
fragment_353.2250 0.034
loss_118.9950 0.015
fragment_266.2550 0.015
fragment_121.0250 0.014
loss_31.0250 0.012
fragment_354.2250 0.012
fragment_354.2350 0.012
loss_31.0150 0.012
fragment_202.1550 0.005
loss_183.1350 0.005
fragment_73.0350 0.005
loss_75.9950 0.005
fragment_309.2550 0.005
fragment_425.2850 0.004
fragment_609.4350 0.004
loss_92.0350 0.004
fragment_241.1450 0.003
loss_184.0050 0.003
fragment_201.2950 0.003
fragment_121.0350 0.003
loss_130.0150 0.003
fragment_80.9650 0.002
fragment_293.2050 0.002
fragment_385.2950 0.002
  • CCC(C)CC(C)C(O)C(C)C(=O)OC(C(C)CC(C)CC)C(C)C(=O)O (1)
loss_184.0850 0.002
fragment_201.2150 0.002
loss_91.0350 0.001
fragment_279.1550 0.001
fragment_297.1650 0.001
fragment_201.0550 0.001
loss_109.0150 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 12 100 100 0
Organooxygen compound 9 75 91.8 16.8
Organic nitrogen compound 6 50 31.7 18.3
Organonitrogen compound 6 50 30.9 19.1
Organopnictogen compound 5 41.7 24.8 16.9

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_304_Bourgeanic acid 421.2721 422.2794 None 1.000 0.320
LDB_305_Bourgeanic acid 793.5806 794.5879 None 1.000 0.425
LDB_595_Bourgeanic acid 385.2923 386.2996 None 1.000 0.304
LDB_321_Bourgeanic acid 385.2954 386.3027 None 1.000 0.411
LDB_399_Bourgeanic acid 385.2954 386.3027 None 1.000 0.308
LDB_92_Bourgeanic acid 771.5986 772.6058 None 1.000 0.318
LDB_268_5-Chloroorsellinic acid 424.9807 425.9880 None 1.000 0.195
LDB_397_5-Chloroorsellinic acid 424.9807 425.9880 None 1.000 0.184
LDB_593_Rangiformic acid 385.2488 386.2560 None 0.799 0.188
LDB_804_Isorangiformic acid 385.2507 386.2580 None 0.629 0.151
LDB_59_5-Chloroorsellinic acid 200.9955 202.0028 None 0.506 0.128
LDB_359_Chloratranol 185.0005 186.0078 None 0.170 0.072

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.