Mass2Motif: motif_46

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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: 11 spectra, 5 molecules, 3 classes: 40.0% Dibenzofuranes, 40.0% Depsidones, 20.0% Xanthones and bis-Xanthones

Short Annotation: 11 spectra, 5 molecules, 3 classes: 40.0% Dibenzofuranes, 40.0% Depsidones, 20.0% 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 0.9363922986786779. 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_269.0850 0.135
  • Cc1cc(O)c(C=O)c(c1)Oc1cc(C)c(O)cc1C (4)
fragment_213.0550 0.104
  • O=c(c1ccc(O)cc1)c1ccc(O)cc1 (1)
fragment_343.0850 0.073
  • CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O (2)
  • Cc1cc(O)c(C)c2c1C(=O)Oc1c(C)c(O)c(C(=O)O)c(C)c1O2 (1)
  • CC(=O)C1=C(O)C=C2Oc3c(C)c(O)c(C(C)=O)c(O)c3C2(C)C1=O (1)
fragment_229.0550 0.057
  • Ccc1cOc2c(C=O)ccc(C)c2C(=O)O1 (4)
fragment_328.0550 0.052
  • CC(=O)C1C(=O)C2C(=CC=1O)Oc1c(C(C)=O)c(O)c(C)c(O)c12 (2)
  • CC(=O)C1C(=O)C2C(=CC=1O)Oc1c(C)c(O)c(C(C)=O)c(O)c12 (1)
fragment_313.0750 0.045
  • Cc1cc(O)c(C)c2OC(=O)c3c(C)cc(O)c(C=O)c3Oc12 (5)
fragment_357.0650 0.043
  • Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c(C(=O)O)c(C)c1O2 (2)
loss_144.0050 0.027
fragment_241.0850 0.024
fragment_344.0850 0.024
loss_128.0050 0.024
loss_128.0150 0.021
  • Ccc(cO)C(=O)O.O (1)
loss_108.0150 0.020
fragment_257.0450 0.017
  • cc(C)c1cOc2c(C=O)c(O)cc(C)c2C(=O)O1 (3)
fragment_270.0950 0.017
loss_115.9750 0.016
fragment_229.0450 0.016
  • Ccc1cOc2c(C=O)ccc(C)c2C(=O)O1 (1)
fragment_157.0650 0.013
loss_99.9750 0.013
loss_152.0050 0.012
fragment_151.0350 0.010
  • Cc1cc(O)c(C=O)c(O)c1 (3)
fragment_185.0650 0.010
  • ccc1coc2cccc(C)c2c1=O (1)
loss_151.9950 0.008
fragment_105.0350 0.008
fragment_241.0950 0.007
fragment_254.0550 0.006
  • Cc1cccc2OC(=O)c3c(C)cc(O)cc3Oc12 (2)
fragment_270.0850 0.006
fragment_215.0350 0.006
loss_42.0050 0.006
fragment_230.0550 0.005
loss_127.0050 0.005
fragment_285.0750 0.005
  • Cc1cc(O)c(C)c2OC(=O)c3c(C)cc(O)cc3Oc12 (2)
fragment_214.0550 0.005
fragment_314.0650 0.005
loss_42.9950 0.005
loss_100.0150 0.004
  • CccC(=O)O.O (1)
loss_125.9950 0.004
fragment_131.0550 0.004
fragment_295.0650 0.004
  • Cc1ccc(C)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc12 (2)
loss_71.9750 0.004
loss_143.9650 0.004
fragment_213.0950 0.004
fragment_91.9850 0.004
fragment_339.0550 0.004
  • Cc1cc(C(=O)O)c(C)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc12 (3)
fragment_345.0850 0.004
fragment_91.0550 0.003
fragment_314.0750 0.003
  • Cc1cc(O)c(C=O)c(c1)Oc1cc(C)c(O)c(C(=O)O)c1C (1)
fragment_214.0650 0.003
loss_142.9950 0.003
fragment_737.1150 0.003
loss_100.0050 0.003
fragment_187.0450 0.003
loss_70.0050 0.003
fragment_256.1050 0.003
fragment_68.9950 0.003
  • O=CccO (1)
fragment_107.0450 0.003
  • Cc1cccc(O)c1 (1)
loss_18.0050 0.002
  • O (1)
fragment_159.0450 0.002
loss_97.9950 0.002
fragment_163.0350 0.002
  • Cc1cc(O)c(C=O)cc1C=O (2)
  • Cc1cc(C(=O)O)c(C)cc1O (1)
fragment_343.1650 0.002
fragment_151.0450 0.002
fragment_768.0450 0.001
fragment_738.1150 0.001
fragment_150.0250 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 11 100 100 0
Organooxygen compound 11 100 91.8 8.2
Oxacycle 6 54.5 13.8 40.7
Benzenoid 5 45.5 27.2 18.2
Aromatic heteropolycyclic compound 4 36.4 15.4 20.9
Alcohol 2 18.2 12.0 6.2
Carbonyl group 2 18.2 20.5 2.3
Organoheterocyclic compound 2 18.2 14.6 3.6
Carboxylic acid ester 1 9.1 3.3 5.8
Secondary alcohol 1 9.1 6.1 3.0
1-hydroxy-2-unsubstituted benzenoid 1 9.1 2.5 6.6

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_108_Virensic acid 737.1119 738.1192 None 1.000 0.422
LDB_89_Virensic acid 715.1299 716.1372 None 1.000 0.466
LDB_395_Usnic acid 709.1533 710.1606 None 0.929 0.126
LDB_160_Virensic acid 357.0610 358.0683 None 0.809 0.480
LDB_289_Isousnic acid 709.1533 710.1606 None 0.753 0.116
LDB_390_Virensic acid 357.0610 358.0683 None 0.716 0.459
LDB_17_Hypoprotocetraric acid 687.1714 688.1787 None 0.709 0.084
LDB_718_Virensic acid 357.0578 358.0651 None 0.677 0.481
LDB_657_Norlichexanthone 257.0368 258.0441 None 0.652 0.197
LDB_427_Norlichexanthone 257.0450 258.0523 None 0.639 0.189
LDB_220_Usnic acid 709.1533 710.1606 None 0.441 0.087

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.