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: Imidazole group linked to a carboxylgroup through one CH2 group i.e. like in imidazole acetic acid

Short Annotation: Imidazole group linked to a carboxylgroup through one CH2 group i.e. like in imidazole acetic acid

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 1.0. 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_83.0625 0.856
  • Cc1ccnn1 (1)
fragment_56.0475 0.144
  • CCNC (1)
  • CcnC (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Organopnictogen compound 2 100 46.6 53.4
Organic nitrogen compound 2 100 60.8 39.2
Aromatic heteromonocyclic compound 2 100 14.3 85.7
Azacycle 2 100 46.4 53.6
Hydrocarbon derivative 2 100 78.1 21.9
Heteroaromatic compound 2 100 36.8 63.2
Organonitrogen compound 2 100 60.8 39.2
Benzenoid 1 50 45.0 5.0
Amine 1 50 25.0 25.0
Vinylogous amide 1 50 4.9 45.1
Lactam 1 50 10.3 39.7
Primary aromatic amine 1 50 3.3 46.7
Phenylpyrazole 1 50 0.2 49.8
Organic oxide 1 50 62.0 12.0
Monocyclic benzene moiety 1 50 26.6 23.4
Pyrazolinone 1 50 0.1 49.9
Organic oxygen compound 1 50 69.8 19.8
Organooxygen compound 1 50 68.4 18.4
Primary amine 1 50 6.3 43.7
Carboxylic acid amidine 1 50 0.9 49.1
Aryl chloride 1 50 7.2 42.8
Amidine 1 50 1.0 49.0
Organohalogen compound 1 50 14.1 35.9
2-halopyridine 1 50 0.1 49.9
Organic 1,3-dipolar compound 1 50 9.9 40.1
Propargyl-type 1,3-dipolar organic compound 1 50 9.9 40.1
Organochloride 1 50 8.7 41.3
Carboximidamide 1 50 2.0 48.0
Aryl halide 1 50 10.8 39.2

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
CCMSLIB00000579481.ms 204.1131 204.1131 0075_4-Aminoantipyrine M+H 0.233 1.000
CCMSLIB00000579586.ms 223.0745 223.0745 2363_Acetamiprid M+H 0.108 0.144

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: