Mass2Motif: motif_89

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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, 5 molecules, 4 classes: 40.0% Quinones, 20.0% Pulvinic Acid Derivatives, 20.0% Cleavage Products of Depsides and Depsidones, 20.0% Dibenzofuranes

Short Annotation: 5 spectra, 5 molecules, 4 classes: 40.0% Quinones, 20.0% Pulvinic Acid Derivatives, 20.0% Cleavage Products of Depsides and Depsidones, 20.0% Dibenzofuranes

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 0.9536441405276129. 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_72.0250 0.028
  • CC=O.CO (1)
loss_93.2650 0.028
fragment_293.0250 0.028
  • CC(=O)c1oc2c(O)c(cc(O)c2c1O)C(=O)C(O)=CO (1)
fragment_375.0750 0.028
fragment_181.8550 0.028
loss_57.0250 0.028
fragment_242.0250 0.028
  • COc1cc(cc2oc(C)cc(=O)c12)C(=O)C=O (1)
loss_194.0450 0.028
fragment_376.0750 0.026
loss_104.0450 0.026
fragment_261.0050 0.026
  • O=C1C=C(O)C(=O)c2c1c(O)c1occ(O)c1c2O (1)
loss_179.0550 0.026
loss_76.0550 0.024
fragment_288.9950 0.024
  • COC1C(=O)c2c(C(=O)C=1O)c(O)c1c(O)coc1c2O (1)
fragment_428.5850 0.021
fragment_144.9650 0.021
loss_130.1550 0.021
loss_162.1550 0.020
fragment_112.9650 0.020
loss_132.0450 0.020
fragment_233.0050 0.020
  • CC(=O)c1oc2c(O)c(C=O)cc(O)c2c1O (1)
fragment_248.0850 0.020
  • OC1C(=Cc2ccccc2)OCC=1c1ccccc1 (1)
loss_159.0250 0.018
fragment_206.0250 0.018
  • CC(=O)c1oc2c(O)ccc(O)c2c1O (1)
fragment_238.8250 0.018
loss_36.2950 0.018
fragment_563.7250 0.017
fragment_205.0150 0.017
loss_160.0350 0.017
loss_22.0350 0.017
fragment_253.0850 0.017
fragment_177.0150 0.015
  • O=Cc1cc(O)c2c(O)coc2c1 (1)
loss_188.0350 0.015
fragment_375.1050 0.014
loss_105.0550 0.014
fragment_259.9950 0.014
  • O=C1C=C(O)C(=O)c2c1c(O)c1occ(O)c1c2O (1)
loss_77.0550 0.013
fragment_287.9950 0.013
  • O=Cc1oc2c(O)c3C(=O)C=C(O)C(=O)c3c(O)c2c1O (1)
fragment_376.1050 0.013
fragment_227.0350 0.011
loss_72.0150 0.011
fragment_214.0450 0.011
loss_85.0050 0.011
fragment_174.0350 0.010
loss_125.0150 0.010
fragment_204.0050 0.008
loss_161.0450 0.008
loss_195.0450 0.008
fragment_255.0250 0.006
  • Cc1cc(=O)c2cc3C(O)=CC(=O)C(=O)c3cc2o1 (1)
fragment_149.0250 0.006
  • Oc1cccc2occ(O)c12 (1)
loss_101.0150 0.005
fragment_161.0250 0.005
fragment_133.0350 0.005
fragment_377.0750 0.005
loss_129.0150 0.004
fragment_108.0250 0.003
fragment_112.9950 0.003
loss_186.0550 0.003
fragment_170.0350 0.003
fragment_158.0150 0.003
loss_141.0350 0.003
loss_180.0650 0.002
fragment_344.0550 0.002
  • CC(=O)C1C(=O)C2(C)c3c(O)c(C)c(O)c(C=O)c3OC2(O)CC=1O (1)
fragment_79.0150 0.002
fragment_347.0050 0.002
loss_18.0450 0.002
fragment_301.0550 0.001

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
Organoheterocyclic compound 3 60 14.6 45.4
Heteroaromatic compound 3 60 5.3 54.7
Benzenoid 3 60 27.2 32.8
Oxacycle 2 40 13.8 26.2
Azacycle 2 40 14.0 26.0
Organic nitrogen compound 2 40 31.7 8.3
Organopnictogen compound 2 40 24.8 15.2
Organonitrogen compound 2 40 30.9 9.1
Aromatic heteropolycyclic compound 2 40 15.4 24.6
Amine 2 40 1.8 38.2
Acetal 1 20 1.1 18.9
1-hydroxy-2-unsubstituted benzenoid 1 20 2.5 17.5
Chromone 1 20 0.4 19.6
1-benzopyran 1 20 0.7 19.3

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_518_Chiodectonic acid 365.0509 366.0582 None 1.000 0.390
LDB_770_"N_2,4-Di-O-methylolivetonide" 275.1200 276.1273 None 1.000 0.244
LDB_18_Pseudoplacodiolic acid 773.2058 774.2131 None 1.000 0.088
LDB_806_Canarione dimethylether 299.0500 300.0573 None 0.917 0.146
LDB_215_Norepanorin 442.1267 443.1340 None 0.571 0.077

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.