Mass2Motif: motif_14

Return to experiment gnps_binned_005

Mass2Motif Annotation

The following are the full annotation and the short annotation (used for network visualisation) assigned to this Mass2Motif.

Annotation: Aliphatic amine (NH3 loss indicates free NH2 group coupled to aliphatic chain)

Short Annotation: Aliphatic amine (NH3 loss indicates free NH2 group coupled to aliphatic chain)

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 1.0000000000000004. 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_72.0825 0.926
  • CCN(C)C (2)
  • CC(C)CN (2)
  • CCNCC (1)
fragment_55.0525 0.074

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Organopnictogen compound 4 80 46.6 33.4
Amine 4 80 25.0 55.0
Monocarboxylic acid or derivatives 4 80 19.7 60.3
Organic oxide 4 80 62.0 18.0
Organic nitrogen compound 4 80 60.8 19.2
Organic oxygen compound 4 80 69.8 10.2
Hydrocarbon derivative 4 80 78.1 1.9
Organooxygen compound 4 80 68.4 11.6
Organonitrogen compound 4 80 60.8 19.2
Carbonyl group 3 60 41.3 18.7
Alpha-amino acid 2 40 0.6 39.4
Methyl-branched fatty acid 2 40 0.4 39.6
Amino acid 2 40 2.9 37.1
Carboxylic acid 2 40 13.3 26.7
Branched fatty acid 2 40 0.5 39.5
Fatty acid 2 40 0.6 39.4
Valine or derivatives 2 40 1.3 38.7
Fatty acyl 2 40 5.9 34.1
Primary aliphatic amine 2 40 2.8 37.2
Aliphatic acyclic compound 2 40 1.9 38.1
Primary amine 2 40 6.3 33.7
Amino acid or derivatives 2 40 10.7 29.3
Carboxylic acid ester 2 40 13.9 26.1
Aromatic homomonocyclic compound 2 40 9.6 30.4
Tertiary amine 2 40 14.6 25.4
Tertiary aliphatic amine 2 40 13.7 26.3
Carboxylic acid derivative 2 40 35.2 4.8
Aminobenzoic acid or derivatives 1 20 0.6 19.4
Benzoyl 1 20 7.2 12.8
Secondary aliphatic/aromatic amine 1 20 1.4 18.6
Phenylalkylamine 1 20 0.3 19.7
Benzoate ester 1 20 1.5 18.5
Aniline or substituted anilines 1 20 3.6 16.4
Secondary amine 1 20 5.3 14.7
Tertiary alcohol 1 20 5.5 14.5
Alcohol 1 20 18.9 1.1
Monocyclic benzene moiety 1 20 26.6 6.6
Aromatic alcohol 1 20 1.9 18.1

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
CCMSLIB00000579719.ms 372.2322 372.2322 Tamoxifen M+H 0.554 0.926
CCMSLIB00000479753.ms 118.0863 118.0863 Valine M+H 0.500 0.926
CCMSLIB00000081780.ms 118.0863 118.0863 valine M+H 0.471 0.926
CCMSLIB00000579600.ms 265.1911 265.1911 2401_Tetracain M+H 0.096 0.926
CCMSLIB00000579676.ms 358.2377 358.2377 2580_Oxybutynin M+H 0.089 0.926

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: