Mass2Motif: motif_40

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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, 3 molecules, 2 classes: 66.7% Polyols Monosaccharides Carbohydrates, 33.3% Acids

Short Annotation: 8 spectra, 3 molecules, 2 classes: 66.7% Polyols Monosaccharides Carbohydrates, 33.3% Acids

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 0.9595633848438528. 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_59.0150 0.101
fragment_101.0250 0.100
fragment_71.0150 0.077
fragment_89.0250 0.054
loss_110.0550 0.054
fragment_85.0250 0.045
loss_122.0550 0.043
loss_80.0450 0.033
  • O.OCCO (1)
loss_78.0350 0.029
fragment_842.8550 0.029
loss_92.0450 0.028
loss_152.0650 0.028
loss_104.0450 0.024
loss_62.0350 0.022
loss_140.0650 0.022
fragment_279.2050 0.021
fragment_73.0250 0.019
fragment_182.9850 0.019
fragment_193.0750 0.018
  • OCC(O)C(O)CC(O)C(O)CO (1)
fragment_308.8050 0.018
loss_18.0150 0.017
  • O (2)
fragment_361.8050 0.017
fragment_221.0950 0.017
fragment_856.5550 0.016
loss_138.0550 0.014
loss_96.0450 0.008
fragment_163.0650 0.007
  • OCC(O)CC(O)C(O)CO (1)
loss_126.0550 0.007
loss_108.0450 0.006
fragment_182.3050 0.006
fragment_103.6550 0.006
loss_59.4050 0.006
loss_33.8950 0.006
fragment_183.4050 0.006
fragment_129.1650 0.006
loss_92.9850 0.005
fragment_70.0750 0.005
fragment_131.0350 0.005
  • OCCC(O)C(O)CO (1)
fragment_113.0250 0.004
loss_98.0550 0.004
loss_30.9350 0.003
fragment_180.1450 0.003

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 8 100 100 0
Secondary alcohol 4 50 6.1 43.9
Alcohol 3 37.5 12.0 25.5
Organooxygen compound 3 37.5 91.8 54.3
Organic nitrogen compound 1 12.5 31.7 19.2
Organopnictogen compound 1 12.5 24.8 12.3
Organonitrogen compound 1 12.5 30.9 18.4

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_72_Volemitol 211.0818 212.0891 None 1.000 0.653
LDB_78_D-Mannitol 181.0712 182.0785 None 1.000 0.598
LDB_244_D-Mannitol 163.0606 164.0679 None 1.000 0.471
LDB_763_Fumaric acid 115.0039 116.0112 None 1.000 0.137
LDB_237_Volemitol 257.0873 258.0946 None 0.277 0.384
LDB_232_D-Mannitol 227.0767 228.0840 None 0.271 0.405
LDB_338_Volemitol 247.0585 248.0658 None 0.138 0.287
LDB_146_D-Mannitol 217.0479 218.0552 None 0.077 0.190

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.