Mass2Motif: motif_42

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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: 6 spectra, 6 molecules, 5 classes: 33.3% Depsides (Didepsides), 16.7% Polyols Monosaccharides Carbohydrates, 16.7% Quinones, 16.7% Acids, 16.7% Depsidones

Short Annotation: 6 spectra, 6 molecules, 5 classes: 33.3% Depsides (Didepsides), 16.7% Polyols Monosaccharides Carbohydrates, 16.7% Quinones, 16.7% Acids, 16.7% 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 0.9399623316854744. 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_211.0250 0.068
  • Cc1c(O)c(O)c(C=O)c(O)c1C(=O)O (2)
fragment_193.0150 0.064
  • Cc1cc(O)c(C=O)c(O)c1C(=O)O (2)
fragment_571.0150 0.038
fragment_330.0350 0.038
loss_110.9850 0.038
fragment_242.0250 0.038
loss_71.0050 0.038
fragment_298.2150 0.038
loss_31.0250 0.037
loss_192.0450 0.030
  • COc1cc(C)c(C=O)c(O)c1C=O (1)
fragment_269.0350 0.023
loss_44.0050 0.023
fragment_285.0350 0.022
fragment_343.0050 0.020
loss_98.0050 0.020
loss_118.9950 0.016
fragment_322.0250 0.016
loss_35.9350 0.016
fragment_405.0750 0.016
fragment_239.0350 0.015
loss_74.0050 0.015
loss_99.0050 0.014
  • CC(=O)ccO.O (1)
fragment_214.0250 0.014
  • ccc1cC(=O)c2c(O)cc(O)cc2C1=O (1)
fragment_213.0250 0.014
loss_100.0050 0.014
loss_126.0050 0.013
fragment_315.0150 0.013
fragment_198.0350 0.013
loss_115.0050 0.013
loss_127.9950 0.011
fragment_185.0350 0.011
loss_50.9650 0.011
fragment_390.0550 0.011
fragment_287.0150 0.011
loss_153.9950 0.011
loss_138.9750 0.009
fragment_302.0350 0.009
  • Cc1cc(Cl)c(C)c2Oc3cc(O)cc(C)c3C(=O)Oc12 (1)
fragment_212.0250 0.008
loss_75.0150 0.008
fragment_254.2250 0.008
fragment_194.0150 0.008
fragment_169.0250 0.006
loss_144.0150 0.006
fragment_139.0350 0.006
  • Cc1cc(O)cc(O)c1O (1)
fragment_121.0250 0.005
  • Cc1cc(O)cc(O)c1 (2)
fragment_276.0250 0.005
loss_164.9850 0.005
fragment_137.0650 0.005
fragment_681.4550 0.004
fragment_149.0250 0.004
  • Cc1cc(O)c(C=O)c(O)c1 (2)
fragment_137.0250 0.004
  • Cc1cc(O)cc(O)c1O (1)
loss_191.0450 0.004
loss_172.0050 0.003
fragment_141.0350 0.003
fragment_298.2850 0.003
loss_30.9450 0.003
fragment_659.4750 0.002
fragment_99.0150 0.002
fragment_211.1550 0.002
fragment_968.3450 0.002
fragment_411.8150 0.002
fragment_101.0350 0.002
fragment_682.4650 0.002
fragment_557.1350 0.002
fragment_419.9950 0.001
fragment_182.9850 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
Benzenoid 3 50 27.2 22.8
Organoheterocyclic compound 2 33.3 14.6 18.8
Oxacycle 2 33.3 13.8 19.5
Organic nitrogen compound 2 33.3 31.7 1.6
Heteroaromatic compound 1 16.7 5.3 11.4
Aromatic heteropolycyclic compound 1 16.7 15.4 1.2
Organopnictogen compound 1 16.7 24.8 8.1
Organonitrogen compound 1 16.7 30.9 14.2

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_550_Argopsin 441.0144 442.0217 None 1.000 0.280
LDB_797_Thamnolic acid 419.0635 420.0708 None 1.000 0.170
LDB_634_Mesoeryhthritol 121.0500 122.0573 None 1.000 0.038
LDB_772_Haemathamnolic acid 403.0685 404.0757 None 0.945 0.201
LDB_761_Haematommone 313.0334 314.0406 None 0.932 0.308
LDB_549_Acaranoic acid 329.2328 330.2401 None 0.789 0.104

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.