Mass2Motif: motif_7

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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: Small nitrogen containing fragment ion – often proline or ornithine derived – most abundant fragment in beer data

Short Annotation: Small nitrogen containing fragment ion – often proline or ornithine derived – most abundant fragment in beer data

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_70.0675 1.000
  • C1CCNC1 (2)
  • CCCNC (2)
  • CCCCN (2)
  • CCNCC (1)
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Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Organopnictogen compound 4 57.1 46.6 10.6
Organic nitrogen compound 4 57.1 60.8 3.7
Azacycle 4 57.1 46.4 10.7
Organic oxygen compound 4 57.1 69.8 12.6
Hydrocarbon derivative 4 57.1 78.1 21.0
Organooxygen compound 4 57.1 68.4 11.2
Organonitrogen compound 4 57.1 60.8 3.6
Aliphatic heteromonocyclic compound 3 42.9 2.2 40.7
Organic oxide 3 42.9 62.0 19.1
Organoheterocyclic compound 3 42.9 38.0 4.8
Pyrrolidine carboxylic acid or derivatives 2 28.6 2.1 26.5
Amine 2 28.6 25.0 3.5
Proline or derivatives 2 28.6 1.7 26.9
Carboxylic acid 2 28.6 13.3 15.3
Secondary aliphatic amine 2 28.6 4.4 24.2
Monocarboxylic acid or derivatives 2 28.6 19.7 8.9
Pyrrolidine 2 28.6 5.8 22.8
Pyrrolidine carboxylic acid 2 28.6 1.4 27.1
Carbonyl group 2 28.6 41.3 12.7
Secondary amine 2 28.6 5.3 23.3
Ether 2 28.6 30.9 2.4
Alpha-amino acid 1 14.3 0.6 13.7
Amino acid 1 14.3 2.9 11.4
N-acyl-alpha-amino acid 1 14.3 4.4 9.9
N-acylpyrrolidine 1 14.3 1.8 12.5
Organosulfur compound 1 14.3 7.6 6.7
Tertiary carboxylic acid amide 1 14.3 12.0 2.3
Alkylthiol 1 14.3 0.0 14.3
Carboxamide group 1 14.3 24.1 9.8
Oxacycle 1 14.3 27.5 13.2
Morpholine 1 14.3 0.8 13.5
Dialkyl ether 1 14.3 7.7 6.6
Halobenzene 1 14.3 6.1 8.2
Aryl chloride 1 14.3 7.2 7.1
Imidazole 1 14.3 4.0 10.2
Organohalogen compound 1 14.3 14.1 0.2
N-substituted imidazole 1 14.3 3.2 11.1
Chlorobenzene 1 14.3 4.2 10.1
Azole 1 14.3 8.1 6.2
Imidazole-1-carbonyl group 1 14.3 0.0 14.3
Carbonic acid derivative 1 14.3 2.6 11.7
Phenoxy compound 1 14.3 11.4 2.9
Urea 1 14.3 2.8 11.5
Monocyclic benzene moiety 1 14.3 26.6 12.4
Phenol ether 1 14.3 13.0 1.3
Alkyl aryl ether 1 14.3 24.7 10.4
Organochloride 1 14.3 8.7 5.6
Aromatic heteromonocyclic compound 1 14.3 14.3 0.0
Aryl halide 1 14.3 10.8 3.5
Heteroaromatic compound 1 14.3 36.8 22.5

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
CCMSLIB00000081786.ms 116.0706 116.0706 proline M+H 0.352 1.000
CCMSLIB00000579602.ms 218.0845 218.0845 Captopril M+H 0.161 1.000
CCMSLIB00000579431.ms 88.0757 88.0757 Morpholin M+H 0.143 1.000
CCMSLIB00000579650.ms 330.1500 330.1500 0037_Paroxetine M+H 0.141 1.000
CCMSLIB00000081782.ms 175.1190 175.1190 arginine M+H 0.114 1.000
CCMSLIB00000579879.ms 376.0381 376.0381 0091_Prochloraz M+H 0.098 1.000
CCMSLIB00000479581.ms 175.1190 175.1190 Arginine M+H 0.087 1.000

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: