Mass2Motif: motif_36

Return to experiment 200421_LDB_POS_04

Mass2Motif Annotation

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

Annotation: 4 spectra, 4 molecules, 3 classes: 50.0% Quinones, 25.0% Aliphatic and Cycloaliphatic Compounds, 25.0% Xanthones and bis-Xanthones

Short Annotation: 4 spectra, 4 molecules, 3 classes: 50.0% Quinones, 25.0% Aliphatic and Cycloaliphatic Compounds, 25.0% Xanthones and bis-Xanthones

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 0.9383258904135761. 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_321.0550 0.071
loss_18.0350 0.071
fragment_108.9750 0.071
loss_17.8450 0.071
fragment_256.2650 0.071
fragment_229.0550 0.070
fragment_261.0350 0.041
loss_78.0550 0.041
fragment_104.7150 0.034
fragment_106.9150 0.027
fragment_187.0450 0.025
fragment_121.1850 0.023
fragment_131.0350 0.021
loss_198.1950 0.021
fragment_119.1850 0.021
loss_186.0350 0.019
fragment_88.0750 0.019
fragment_106.0850 0.019
loss_168.0250 0.019
loss_136.0650 0.016
fragment_203.0150 0.016
loss_106.0450 0.010
fragment_233.0450 0.010
fragment_205.0450 0.008
  • O=CC(O)=C(C(=O)CO)c1ccccc1 (1)
loss_134.0350 0.008
fragment_70.0650 0.008
fragment_212.2350 0.007
loss_61.8750 0.007
loss_172.0150 0.007
fragment_102.0950 0.007
loss_36.0450 0.006
fragment_293.1850 0.006
loss_166.0750 0.005
fragment_173.0050 0.005
loss_132.0250 0.004
fragment_197.2050 0.004
loss_50.0550 0.003
fragment_307.0550 0.003
loss_32.0350 0.003
fragment_289.0250 0.003
fragment_311.2350 0.002
fragment_265.0650 0.002
loss_74.0250 0.002
loss_116.0450 0.002
fragment_213.1850 0.002
fragment_326.3450 0.002
loss_169.0450 0.002
fragment_132.0250 0.002
fragment_62.3250 0.002
loss_178.0650 0.001
fragment_192.9350 0.001
fragment_161.0250 0.001
loss_81.1650 0.001
loss_76.0350 0.001
fragment_263.0550 0.001
loss_17.0350 0.001
fragment_322.0550 0.001
fragment_599.6450 0.001
loss_194.0650 0.001
fragment_145.0150 0.001
loss_54.0550 0.001
fragment_275.1750 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 4 100 100 0
Organooxygen compound 4 100 95.7 4.3
Carbonyl group 1 25 20 5
Azacycle 1 25 9.1 15.9
Organic nitrogen compound 1 25 18.5 6.5
Organopnictogen compound 1 25 14.1 10.9
Organonitrogen compound 1 25 18.9 6.1
Benzenoid 1 25 22.0 3.0

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_2_Polyporic acid 339.0869 338.0796 None 1.000 0.330
LDB_582_"1,6-Dihydroxy-3,8-dimethylxanthone" 274.1079 273.1006 None 1.000 0.263
LDB_88_Aspicilin 329.2311 328.2238 None 0.990 0.248
LDB_526_Canarione dimethylether 301.0712 300.0639 None 0.249 0.097

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.