Mass2Motif: motif_55

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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: Fragments indicative for dihydroxylated benzene ring substructure (MzCloud) – C6H5O2 fragment corresponds to positively charged fragment with two hydroxyl groups.

Short Annotation: Fragments indicative for dihydroxylated benzene ring substructure (MzCloud) – C6H5O2 fragment corresponds to positively charged fragment with two hydroxyl groups.

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 0.9999999999999998. 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_81.0325 0.770
  • Cc1ccco1 (1)
  • ccOC(C)C (1)
fragment_53.0375 0.224
fragment_109.0275 0.006
  • Oc1ccccc1O (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Benzenoid 1 50 45.0 5.0
Organopnictogen compound 1 50 46.6 3.4
Carbamic acid ester 1 50 1.7 48.3
Acetal 1 50 4.4 45.6
Carbonic acid derivative 1 50 2.6 47.4
Organic oxide 1 50 62.0 12.0
Organic nitrogen compound 1 50 60.8 10.8
Oxacycle 1 50 27.5 22.5
Organic oxygen compound 1 50 69.8 19.8
Carbonyl group 1 50 41.3 8.7
Hydrocarbon derivative 1 50 78.1 28.1
Benzodioxole 1 50 1.2 48.8
Organooxygen compound 1 50 68.4 18.4
Aromatic heteropolycyclic compound 1 50 40.3 9.7
Ketal 1 50 0.9 49.1
Organonitrogen compound 1 50 60.8 10.8

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 spectraPrecursor MassParent massAnnotationProbabilityOverlap Score
CCMSLIB00000579655.ms 331.0150 331.0150 Furosemide M+H 1.000 0.770
CCMSLIB00000579653.ms 224.0917 224.0917 Bendiocarb M+H 0.051 0.776

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.

Result goes here: