Mass2Motif: motif_38

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: 6 spectra, 5 molecules, 3 classes: 60.0% Quinones, 20.0% Xanthones and bis-Xanthones, 20.0% Depsidones

Short Annotation: 6 spectra, 5 molecules, 3 classes: 60.0% Quinones, 20.0% Xanthones and bis-Xanthones, 20.0% 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 0.9351723947122864. 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
loss_18.0350 0.110
loss_43.0450 0.084
fragment_291.9950 0.042
fragment_297.0150 0.042
fragment_481.1850 0.042
fragment_300.9650 0.042
  • cc(O)cc1cc(=O)c2c(O)c(Cl)c(O)c(Cl)c2o1 (1)
fragment_355.0650 0.042
fragment_275.0450 0.042
fragment_317.0050 0.027
fragment_91.0550 0.026
fragment_237.0750 0.024
fragment_301.9750 0.019
  • cc(O)cc1cc(=O)c2c(O)c(Cl)c(O)c(Cl)c2o1 (1)
loss_42.0350 0.019
fragment_285.0050 0.016
fragment_73.0450 0.016
loss_46.0250 0.015
fragment_299.0650 0.014
fragment_437.1950 0.013
fragment_247.0550 0.012
loss_102.0050 0.011
fragment_191.0750 0.011
fragment_239.0950 0.010
fragment_167.0550 0.009
loss_74.0250 0.008
loss_145.0250 0.008
fragment_190.0150 0.008
fragment_264.0050 0.007
loss_71.0350 0.007
loss_88.0350 0.007
fragment_289.0050 0.007
loss_46.0350 0.007
fragment_208.0150 0.005
loss_127.0250 0.005
loss_36.0350 0.005
fragment_257.0450 0.005
loss_73.0150 0.005
fragment_270.9950 0.005
  • cc(C)c1coc2c(Cl)c(O)c(Cl)cc2c1=O (1)
fragment_229.0350 0.005
loss_64.0350 0.005
loss_75.0450 0.005
fragment_218.0350 0.005
fragment_276.9750 0.004
loss_58.0650 0.004
fragment_181.0750 0.004
fragment_261.0150 0.004
fragment_241.0250 0.004
fragment_373.0850 0.004
fragment_418.9950 0.004
fragment_236.9750 0.004
loss_98.0650 0.004
fragment_227.0150 0.004
fragment_577.1250 0.004
loss_49.0550 0.004
loss_114.0550 0.003
fragment_220.9850 0.003
loss_142.0450 0.003
fragment_255.9650 0.003
  • Ccc1coc2c(Cl)c(O)c(Cl)cc2c1=O (1)
fragment_192.9950 0.003
fragment_255.0050 0.003
loss_60.0450 0.003
fragment_308.0250 0.003
loss_35.9850 0.003
fragment_269.0250 0.003
fragment_199.0250 0.002
loss_116.0250 0.002
fragment_149.0450 0.002
loss_74.0150 0.002
fragment_219.0550 0.002
loss_104.0250 0.002
  • C=O.c1ccccc1 (1)
fragment_189.0550 0.002
  • O=C(C=CO)C(O)=Cc1ccccc1 (1)
fragment_190.0550 0.002
loss_103.0250 0.002
fragment_499.1950 0.002
fragment_344.9750 0.002
fragment_162.0350 0.002
loss_173.0050 0.002
fragment_371.0650 0.002
fragment_223.0650 0.002
loss_128.0250 0.002
fragment_283.0350 0.002
loss_33.0550 0.002
fragment_225.0450 0.002
fragment_359.0250 0.002
fragment_593.1250 0.002
loss_148.0650 0.002
fragment_145.0150 0.002
fragment_171.0850 0.001
loss_143.9650 0.001
fragment_91.9750 0.001
fragment_150.9650 0.001
loss_184.0750 0.001
fragment_109.0550 0.001
loss_92.9850 0.001
fragment_251.0250 0.001
loss_165.9850 0.001
fragment_149.0650 0.001
fragment_463.1750 0.001
fragment_415.0350 0.001
fragment_107.0550 0.001
fragment_61.0150 0.001
fragment_223.9250 0.001
loss_120.0850 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 95.7 4.3
Benzenoid 2 33.3 22.0 11.3
Heteroaromatic compound 2 33.3 5.4 28.0
Organic nitrogen compound 2 33.3 18.5 14.8
Organonitrogen compound 2 33.3 18.9 14.4
Aromatic heteropolycyclic compound 2 33.3 10.3 23.0
Alcohol 2 33.3 15.8 17.5
Oxacycle 2 33.3 18.7 14.7
Azacycle 1 16.7 9.1 7.5
Organopnictogen compound 1 16.7 14.1 2.6
Amine 1 16.7 1.3 15.3
Organoheterocyclic compound 1 16.7 15.0 1.6
Secondary alcohol 1 16.7 7.7 9.0

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_44_Chiodectonic acid 335.0389 334.0316 None 1.000 0.365
LDB_601_"2,4-Dichloronorlichexanthone" 344.0093 343.0020 None 1.000 0.194
LDB_50_Haematommone 315.0491 314.0418 None 1.000 0.210
LDB_319_3-Hydroxycolensoic acid 939.3779 938.3707 None 1.000 0.058
LDB_113_Polyporic acid 626.1815 625.1742 None 0.997 0.196
LDB_42_Polyporic acid 293.0798 292.0725 None 0.991 0.249

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.