Mass2Motif: motif_12

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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: 8 spectra, 4 molecules, 3 classes: 50.0% Quinones, 25.0% Depsides (Didepsides), 25.0% Depsidones

Short Annotation: 8 spectra, 4 molecules, 3 classes: 50.0% Quinones, 25.0% Depsides (Didepsides), 25.0% 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 0.9204904238162342. 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_521.0850 0.216
  • Cc1cc(O)c2C(=O)c3c(O)ccc(c3C(=O)c2c1)-c1c(O)cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c21 (2)
  • Cc1ccc2C(=O)c3c(O)cc(O)c(c3C(=O)c2c1)-c1c(C)cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c21 (1)
fragment_493.1850 0.108
fragment_379.1150 0.073
fragment_449.1950 0.071
fragment_270.0550 0.045
  • Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 (2)
fragment_504.0850 0.022
  • Cc1cc(O)c2C(=O)c3cccc(c3C(=O)c2c1)-c1c(O)cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c21 (2)
loss_35.0150 0.022
  • O.O (2)
fragment_241.0550 0.021
  • O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21 (1)
fragment_469.0950 0.018
  • Cc1cc(O)c2C(=O)cc(c-c3c(O)cc(O)c4C(=O)c5c(O)cc(C)cc5C(=O)c34)C(=O)c2c1 (2)
loss_70.0050 0.018
  • OcccO (2)
fragment_475.1750 0.009
fragment_493.0950 0.009
  • Cc1ccc2C(=O)c3ccc(O)c(c3C(=O)c2c1)-c1c(O)cc(O)c2C(=O)c3c(O)cccc3C(=O)c21 (1)
fragment_187.0350 0.009
  • cC(=O)Oc1cc(C)c(C=O)cc1C (1)
fragment_503.0750 0.008
  • Cc1cc(O)c2C(=O)c3cccc(c3C(=O)c2c1)-c1c(O)cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c21 (1)
fragment_504.2650 0.008
loss_34.8250 0.008
fragment_230.7150 0.008
fragment_150.0650 0.008
loss_102.3250 0.008
fragment_436.7650 0.008
fragment_309.6550 0.008
loss_90.2650 0.007
fragment_448.8350 0.007
fragment_446.1650 0.007
loss_92.9350 0.007
fragment_86.2050 0.007
fragment_191.0550 0.007
fragment_335.5250 0.007
fragment_76.3350 0.007
fragment_522.0850 0.007
loss_17.0050 0.007
fragment_63.9350 0.006
fragment_73.7150 0.006
fragment_296.4750 0.006
fragment_75.3150 0.006
fragment_451.0750 0.006
  • Cc1ccc2C(=O)c3c(O)cc(O)c(-cc4cC(=O)c5c(O)cc(C)cc5C4=O)c3C(=O)c2c1 (1)
fragment_90.5650 0.006
fragment_465.0950 0.006
  • cc1C(=O)c2c(O)cc(C)cc2C(=O)c1c-c1ccc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c12 (1)
loss_88.0150 0.005
  • O.OcccO (1)
fragment_479.0650 0.005
fragment_415.1350 0.005
loss_70.0150 0.004
fragment_469.0750 0.004
fragment_269.0450 0.004
  • Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 (1)
fragment_283.0550 0.004
fragment_269.0750 0.004
fragment_213.0550 0.004
  • cc(O)c1cC(=O)c2cc(C)ccc2C1=O (2)
fragment_297.0350 0.003
  • O=C1c2c(O)cccc2C(=O)c2c(-ccO)c(O)cc(O)c21 (1)
fragment_131.0450 0.003
fragment_160.4450 0.003
fragment_308.8650 0.003
fragment_297.0150 0.003
fragment_178.0650 0.003
  • COc1c(C)c(O)cc(C)c1C=O (1)
fragment_198.9150 0.003
fragment_154.0650 0.003
fragment_399.0850 0.003
loss_140.0150 0.003
fragment_254.0650 0.002
fragment_437.0950 0.002
loss_101.9950 0.002
loss_116.0050 0.002
fragment_423.0850 0.002
fragment_427.0950 0.002
loss_112.0050 0.002
fragment_163.0750 0.002
fragment_251.5350 0.002
fragment_363.0250 0.002
loss_176.0650 0.002
loss_138.9950 0.001
fragment_400.0950 0.001
fragment_189.0550 0.001
  • Cc1cc(O)c2C(=O)ccC(=O)c2c1 (1)
fragment_407.1850 0.001
  • CCCCCC(=O)Cc1cccc2Oc3c(cc(O)cc3OC(=O)c12)CCCCC (1)
fragment_139.0550 0.001
fragment_307.0550 0.001
fragment_217.0450 0.001
  • Cc1cc(O)c2C(=O)c(cO)cC(=O)c2c1 (1)
fragment_158.2750 0.001
fragment_107.0450 0.001
  • Cc1cccc(O)c1 (1)
fragment_167.0650 0.001
fragment_217.0550 0.001
fragment_282.0550 0.001
  • Cc1cc(O)c2C(=O)c3c(O)cc(O)c(-c)c3C(=O)c2c1 (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 8 100 100 0
Organooxygen compound 8 100 95.7 4.3
Alcohol 4 50 15.8 34.2
Carbonyl group 4 50 20 30
Oxane 4 50 2.7 47.3
Secondary alcohol 4 50 7.7 42.3
Organoheterocyclic compound 4 50 15.0 35.0
Oxacycle 4 50 18.7 31.3
Benzenoid 3 37.5 22.0 15.5
Polyol 3 37.5 3.0 34.5
Organic nitrogen compound 2 25 18.5 6.5
Primary alcohol 2 25 0.9 24.1
Acetal 2 25 1.7 23.3
Glycosyl compound 2 25 1.5 23.5
Organonitrogen compound 1 12.5 18.9 6.4
1-hydroxy-2-unsubstituted benzenoid 1 12.5 3.5 9.0
O-glycosyl compound 1 12.5 1.3 11.2

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_235_Physodic acid 963.3779 962.3707 None 1.000 0.190
LDB_458_Skyrin 539.0978 538.0905 None 0.833 0.518
LDB_85_Skyrin 539.0944 538.0871 None 0.696 0.340
LDB_542_Skyrin 539.0978 538.0905 None 0.681 0.396
LDB_174_Physodic acid 534.2104 533.2031 None 0.538 0.190
LDB_531_Isoskyrin 539.0978 538.0905 None 0.500 0.216
LDB_600_Diffractaic acid 397.1263 396.1190 None 0.481 0.099
LDB_406_Diffractaic acid 397.1263 396.1190 None 0.232 0.081

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.