Mass2Motif: motif_63

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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, 7 molecules, 6 classes: 28.6% Acids, 14.3% Mycosporines, 14.3% Cleavage Products of Depsides and Depsidones, 14.3% Dibenzofuranes, 14.3% Depsidones, 14.3% Depsides (Didepsides)

Short Annotation: 11 spectra, 7 molecules, 6 classes: 28.6% Acids, 14.3% Mycosporines, 14.3% Cleavage Products of Depsides and Depsidones, 14.3% Dibenzofuranes, 14.3% Depsidones, 14.3% 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 0.9014104486624618. 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_18.0050 0.339
  • O (2)
fragment_172.9850 0.120
fragment_253.2550 0.104
fragment_173.9850 0.064
loss_192.0750 0.055
  • CCCc1cc(cc(O)c1C=O)OC (1)
loss_17.0050 0.042
fragment_354.2250 0.017
fragment_251.2450 0.015
fragment_254.2550 0.012
fragment_144.9950 0.012
fragment_224.0950 0.010
loss_191.0750 0.010
loss_86.0350 0.006
fragment_161.1050 0.006
loss_61.9950 0.006
fragment_232.0250 0.006
fragment_237.2250 0.006
loss_72.0150 0.006
fragment_225.2250 0.006
fragment_145.9950 0.006
fragment_85.0650 0.006
fragment_231.0250 0.005
fragment_211.2150 0.004
fragment_137.1050 0.003
loss_170.9650 0.003
fragment_173.0350 0.003
loss_172.9350 0.003
fragment_206.0850 0.003
loss_173.9450 0.002
loss_171.9650 0.002
fragment_211.2050 0.002
fragment_170.9850 0.002
  • Cc1c(O)c(O)cc(O)c1Cl (1)
fragment_325.9750 0.002
loss_104.9750 0.002
fragment_266.2550 0.002
fragment_297.9750 0.001
loss_60.0150 0.001
fragment_174.9850 0.001
fragment_174.9950 0.001
loss_186.1950 0.001
fragment_96.0250 0.001
fragment_293.2050 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 9 81.8 91.8 10.0
Organic nitrogen compound 3 27.3 31.7 4.5
Organopnictogen compound 3 27.3 24.8 2.5
Organonitrogen compound 3 27.3 30.9 3.6
Organoheterocyclic compound 3 27.3 14.6 12.7
Alcohol 2 18.2 12.0 6.2
Oxacycle 2 18.2 13.8 4.3
Primary alcohol 1 9.1 0.5 8.6
Oxane 1 9.1 1.5 7.6
Secondary alcohol 1 9.1 6.1 3.0
O-glycosyl compound 1 9.1 0.9 8.2
Polyol 1 9.1 1.5 7.6
Acetal 1 9.1 1.1 8.0
Azacycle 1 9.1 14.0 4.9
Benzenoid 1 9.1 27.2 18.1
Aromatic heteropolycyclic compound 1 9.1 15.4 6.4

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_416_Scensidin 404.9699 405.9772 None 1.000 0.225
LDB_456_Scensidin 402.9907 403.9980 None 1.000 0.224
LDB_488_Lichesterylic acid 297.2430 298.2503 None 0.567 0.495
LDB_729_Norrangiformic acid 371.2345 372.2417 None 0.565 0.411
LDB_683_Lichesterylic acid 297.2413 298.2486 None 0.515 0.507
LDB_631_Stenosporic acid 415.1708 416.1780 None 0.389 0.086
LDB_482_Mycosporine serinol 260.1134 261.1207 None 0.212 0.339
LDB_38_Norrangiformic acid 371.2434 372.2507 None 0.183 0.337
LDB_738_Scensidin 399.0362 400.0434 None 0.108 0.120
LDB_662_Pannaric acid 315.0491 316.0563 None 0.103 0.277
LDB_471_b-Orcinolcarboxylic acid 181.0501 182.0574 None 0.098 0.343

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.