Mass2Motif: motif_57

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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: Fragment ions indicative for alkylamine substructure C5H10N (in beer often pipecolic acid [pipecolate])

Short Annotation: Fragment ions indicative for alkylamine substructure C5H10N (in beer often pipecolic acid [pipecolate])

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 0.9999999999999997. 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_84.0825 0.911
  • CCC(C)CN (1)
  • C1CCNCC1 (1)
  • CCCCCN (1)
fragment_56.0475 0.071
fragment_67.0525 0.018

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Organopnictogen compound 1 33.3 46.6 13.3
Alpha-amino acid 1 33.3 0.6 32.8
Amine 1 33.3 25.0 8.3
Amino acid 1 33.3 2.9 30.4
Carboxylic acid 1 33.3 13.3 20.1
Secondary aliphatic amine 1 33.3 4.4 29.0
Fatty acid 1 33.3 0.6 32.7
Organic oxide 1 33.3 62.0 28.7
Organic nitrogen compound 1 33.3 60.8 27.5
Fatty acyl 1 33.3 5.9 27.4
Medium-chain fatty acid 1 33.3 0.5 32.8
Organic oxygen compound 1 33.3 69.8 36.4
Carbonyl group 1 33.3 41.3 8.0
Hydrocarbon derivative 1 33.3 78.1 44.8
Primary aliphatic amine 1 33.3 2.8 30.5
Organooxygen compound 1 33.3 68.4 35.0
Secondary amine 1 33.3 5.3 28.1
Aliphatic acyclic compound 1 33.3 1.9 31.4
Organonitrogen compound 1 33.3 60.8 27.4
Amino fatty acid 1 33.3 0.2 33.1
Primary amine 1 33.3 6.3 27.0
Dicarboxylic acid or derivatives 1 33.3 4.2 29.2

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
CCMSLIB00000579640.ms 474.1734 474.1734 Raloxifene M+H 0.149 0.911
CCMSLIB00000579728.ms 205.1183 205.1183 N(6)-carboxymethyllysine M+H 0.134 0.911
CCMSLIB00000579271.ms 912.6280 912.6280 unknown 0.082 0.911

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: