Mass2Motif: motif_53

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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: 7 spectra, 6 molecules, 4 classes: 50.0% Paraconic acids, 16.7% Chromanes and Chromones, 16.7% Dibenzofuranes, 16.7% Depsides (Didepsides)

Short Annotation: 7 spectra, 6 molecules, 4 classes: 50.0% Paraconic acids, 16.7% Chromanes and Chromones, 16.7% Dibenzofuranes, 16.7% Depsides (Didepsides)

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 0.9437914906933721. 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_324.2650 0.050
loss_131.1050 0.034
  • C.CCCCC.O=CO (1)
fragment_238.0650 0.034
  • CCCc1cc(O)cc2oc3cc(O)ccc3c12 (1)
fragment_310.1550 0.033
  • CCCCCc1cc(O)cc2oc3cc(O)cc(CCC)c3c12 (1)
fragment_254.4550 0.032
fragment_210.9750 0.032
  • Cc1c(Cl)c(O)c(C=O)c(O)c1C=O (1)
loss_196.0750 0.032
  • COC(=O)c1c(C)cc(O)c(C)c1O (1)
loss_130.0950 0.031
  • C.CCCCC.O=CO (1)
fragment_239.0750 0.031
  • CCCc1cc(O)cc2oc3cc(O)ccc3c12 (1)
loss_57.9650 0.030
  • O=CO.o (1)
fragment_311.2050 0.030
  • CCCCCc1cc(O)ccc1c1ccc(cc1CCC)OC (1)
fragment_311.2550 0.025
loss_57.9150 0.025
loss_42.9850 0.025
  • O.cO (1)
loss_115.0750 0.023
  • CCCCC.O=CO (2)
fragment_254.0950 0.023
  • CCCc1cc(cc2oc3cc(O)ccc3c12)OC (2)
loss_102.8650 0.023
fragment_390.2650 0.023
fragment_205.1050 0.021
fragment_204.0650 0.020
fragment_326.1850 0.020
  • cc1oc2cc(cc(CCC)c2c1c(cC=O)CCCCC)OC (1)
loss_58.7850 0.018
fragment_310.3850 0.018
fragment_135.4150 0.017
loss_117.0850 0.016
fragment_252.0850 0.016
fragment_738.2750 0.016
fragment_163.0350 0.016
  • Cc1ccc(C)c(C(=O)O)c1O (1)
loss_170.3250 0.015
fragment_322.7950 0.015
fragment_237.8050 0.014
fragment_511.4050 0.014
loss_144.0950 0.014
fragment_225.0750 0.014
loss_157.1150 0.013
fragment_212.0550 0.013
fragment_212.9750 0.009
loss_194.0750 0.009
fragment_757.4950 0.009
fragment_280.2750 0.008
fragment_119.4150 0.007
loss_88.9850 0.007
fragment_278.2550 0.007
fragment_737.3350 0.006
loss_195.0750 0.005
fragment_211.9850 0.005
fragment_758.4950 0.005
fragment_264.2450 0.004
  • CC(C)CCCCCCCCCCCCCCC=O (1)
fragment_788.4250 0.004
fragment_139.1350 0.004
fragment_738.3350 0.004
loss_131.0050 0.003
fragment_236.2450 0.003
fragment_467.1750 0.003
fragment_759.4850 0.003
fragment_735.5050 0.002
fragment_789.4250 0.002
fragment_761.3350 0.002
fragment_739.3450 0.001
fragment_140.9950 0.001
fragment_468.1850 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 7 100 100 0
Organooxygen compound 7 100 91.8 8.2
Organic nitrogen compound 5 71.4 31.7 39.7
Organopnictogen compound 5 71.4 24.8 46.7
Organonitrogen compound 5 71.4 30.9 40.5
Heteroaromatic compound 2 28.6 5.3 23.3
Oxacycle 1 14.3 13.8 0.4
Benzenoid 1 14.3 27.2 12.9
Aromatic heteropolycyclic compound 1 14.3 15.4 1.2
Carbonyl group 1 14.3 20.5 6.2
Azacycle 1 14.3 14.0 0.3
Alcohol 1 14.3 12.0 2.3

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_792_Lobodirin 493.1275 494.1347 None 1.000 0.211
LDB_635_Chloroatranorin 407.0555 408.0627 None 0.946 0.121
LDB_480_Didymic acid 369.1702 370.1775 None 0.943 0.500
LDB_579_Isomurolic acid 367.2484 368.2557 None 0.686 0.115
LDB_161_Didymic acid 369.1702 370.1775 None 0.136 0.172
LDB_608_Murolic acid 367.2466 368.2538 None 0.092 0.051
LDB_790_Dihydromuronic acid 367.2463 368.2536 None 0.074 0.057

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.