Mass2Motif: motif_48

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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: 5 spectra, 3 molecules, 3 classes: 33.3% Cleavage Products of Depsides and Depsidones, 33.3% Diphenylethers, 33.3% Depsidones

Short Annotation: 5 spectra, 3 molecules, 3 classes: 33.3% Cleavage Products of Depsides and Depsidones, 33.3% Diphenylethers, 33.3% 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 0.9542114288833822. 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_142.0550 0.076
loss_157.0850 0.057
  • CCCCCC(C)(O)OC=O (1)
fragment_384.1550 0.056
fragment_368.1250 0.056
  • CCCCCC(=O)Cc1cc(cc2Oc3ccc(O)cc3OC(=O)c12)OC (1)
loss_141.0550 0.054
fragment_190.0250 0.053
  • Cc1cc2cc(O)cc(O)c2c(=O)o1 (1)
fragment_383.1450 0.053
loss_158.0850 0.032
fragment_369.1250 0.026
loss_57.0650 0.026
loss_57.0750 0.026
  • CCCC (1)
loss_42.9750 0.025
loss_156.0750 0.025
  • CCCCCC(C)(O)OC=O (1)
fragment_367.1150 0.022
  • CCCCCc1cc2cc(cc(Oc3ccc(O)cc3O)c2c(=O)o1)OC (1)
  • CCCCCC(=O)Cc1cc(cc2Oc3ccc(O)cc3OC(=O)c12)OC (1)
fragment_481.2250 0.022
  • CCCCCC(=O)Cc1cc(O)cc(O)c1Oc1cc(cc2cc(CCCCC)oc(=O)c12)OC (1)
  • CCCCCC(=O)Cc1cc(cc2Oc3c(cc(O)cc3OC(=O)c12)CC(O)CCCCC)OC (1)
fragment_482.2250 0.022
fragment_285.0950 0.019
fragment_261.1150 0.018
  • CCCCCc1cc2cc(cc(O)c2c(=O)o1)OC (1)
fragment_219.1050 0.016
  • CCCCCC(=O)Cc1cc(O)cc(O)c1 (2)
fragment_300.1350 0.013
  • cc1cOc2cc(cc(CC(=O)CCCCC)c2CO1)OC (1)
fragment_262.1150 0.011
fragment_315.1550 0.010
fragment_165.0150 0.010
  • Cc1cc(O)cc(O)c1C(=O)O (1)
  • COc1ccc(C(=O)O)c(O)c1 (1)
fragment_367.1250 0.010
fragment_146.0350 0.009
  • Oc1cccc2ccocc12 (2)
fragment_257.1150 0.008
fragment_285.0750 0.008
loss_156.0850 0.008
fragment_410.1350 0.008
loss_115.0750 0.008
fragment_300.1450 0.008
loss_86.9750 0.007
fragment_340.1650 0.007
loss_185.0450 0.007
fragment_284.0650 0.007
  • CCCCCc1cc2cc(O)cc(OccO)c2c(=O)o1 (1)
fragment_270.0550 0.007
fragment_191.0450 0.007
fragment_299.1250 0.007
fragment_438.2350 0.006
fragment_369.1350 0.006
  • CCCCCC(=O)Cc1cc(cc2Oc3ccc(O)cc3OC(=O)c12)OC (1)
fragment_123.0050 0.006
  • Oc1ccc(O)c(O)c1 (1)
fragment_298.1150 0.006
loss_101.0550 0.006
fragment_464.2150 0.006
loss_60.9950 0.006
fragment_316.1650 0.005
fragment_137.0650 0.005
fragment_226.0850 0.005
fragment_466.1950 0.004
  • CCCCCC(=O)Cc1cccc2Oc3c(cc(O)cc3OC(=O)c12)CC(O)(O)CCCCC (1)
fragment_482.2350 0.004
fragment_191.0250 0.004
loss_56.0650 0.004
fragment_465.1950 0.004
fragment_161.0250 0.003
  • O=c1occc2cc(O)ccc12 (1)
fragment_166.0250 0.003
fragment_111.0050 0.003
  • ccc(O)cC(=O)O (1)
fragment_225.1350 0.003
loss_101.0650 0.003
  • CCCCC.O.O (1)
loss_60.0150 0.002
fragment_137.0950 0.002
loss_129.0850 0.002
fragment_118.0150 0.002
fragment_190.1450 0.002
loss_56.9450 0.002
fragment_205.0850 0.002
  • CCCccc1cc(O)cc(O)c1c=O (1)
loss_109.9950 0.002
fragment_438.2250 0.001
fragment_437.2250 0.001
loss_87.9850 0.001
fragment_203.1050 0.001
  • CCCCCccc1cc(O)cc(O)c1 (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 5 100 100 0
Organooxygen compound 5 100 91.8 8.2
Benzenoid 4 80 27.2 52.8
Organic nitrogen compound 3 60 31.7 28.3
Organonitrogen compound 3 60 30.9 29.1
Organoheterocyclic compound 3 60 14.6 45.4
Oxacycle 3 60 13.8 46.2
Aromatic heteropolycyclic compound 3 60 15.4 44.6
1-hydroxy-2-unsubstituted benzenoid 3 60 2.5 57.5
Organopnictogen compound 2 40 24.8 15.2
Phenol 2 40 1.0 39.0
Alcohol 1 20 12.0 8.0
Carbonyl group 1 20 20.5 0.5
Vinylogous acid 1 20 0.4 19.6
Chromone 1 20 0.4 19.6
1-benzopyran 1 20 0.7 19.3
1-hydroxy-4-unsubstituted benzenoid 1 20 0.6 19.4

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_777_Olivetonide 247.0944 248.1017 None 1.000 0.114
LDB_280_Olivetonide 247.0970 248.1043 None 0.982 0.096
LDB_751_Alpha-collatolic acid 525.2058 526.2130 None 0.977 0.606
LDB_602_Beta-Collatolic acid 525.2062 526.2135 None 0.967 0.692
LDB_363_Alpha-collatolic acid 525.2125 526.2198 None 0.572 0.399

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.