The following are the full annotation and the short annotation (used for network visualisation) assigned to this Mass2Motif.
Annotation: nitrogen containing substructure [C5H12N] (in beer related to Leucine)
Short Annotation: nitrogen containing substructure [C5H12N] (in beer related to Leucine)
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_86.0975 | 0.943 |
|
| fragment_132.1025 | 0.057 |
|
| Term name | Count in motif | Percentage in motif | Percentage in experiment | Absolute difference |
|---|---|---|---|---|
| Hydrocarbon derivative | 15 | 78.9 | 83.8 | 4.9 |
| Organic nitrogen compound | 13 | 68.4 | 55.2 | 13.2 |
| Amine | 13 | 68.4 | 27.0 | 41.4 |
| Organonitrogen compound | 13 | 68.4 | 54.9 | 13.5 |
| Organopnictogen compound | 12 | 63.2 | 53.3 | 9.9 |
| Organic oxygen compound | 12 | 63.2 | 71.2 | 8.1 |
| Organooxygen compound | 11 | 57.9 | 68.7 | 10.8 |
| Organic oxide | 11 | 57.9 | 59.3 | 1.4 |
| Benzenoid | 8 | 42.1 | 43.1 | 1.0 |
| Carbonyl group | 7 | 36.8 | 26.6 | 10.2 |
| Primary amine | 7 | 36.8 | 11.4 | 25.4 |
| Primary aliphatic amine | 6 | 31.6 | 7.4 | 24.2 |
| Monocyclic benzene moiety | 5 | 26.3 | 28.5 | 2.2 |
| Tertiary amine | 5 | 26.3 | 10.6 | 15.7 |
| Monocarboxylic acid or derivatives | 5 | 26.3 | 15.9 | 10.4 |
| Amino acid | 5 | 26.3 | 6.8 | 19.5 |
| Carboxylic acid | 5 | 26.3 | 12.7 | 13.6 |
| Aliphatic acyclic compound | 5 | 26.3 | 5.3 | 21.0 |
| Azacycle | 5 | 26.3 | 36.1 | 9.8 |
| Carboxamide group | 4 | 21.1 | 9.6 | 11.4 |
| Aromatic homomonocyclic compound | 4 | 21.1 | 16.7 | 4.3 |
| Secondary carboxylic acid amide | 4 | 21.1 | 4.8 | 16.2 |
| Tertiary aliphatic amine | 4 | 21.1 | 9.5 | 11.5 |
| Fatty acyl | 4 | 21.1 | 4.8 | 16.2 |
| Aromatic heteropolycyclic compound | 4 | 21.1 | 38.3 | 17.2 |
| Organic salt | 4 | 21.1 | 1.2 | 19.9 |
| Secondary amine | 3 | 15.8 | 5.9 | 9.9 |
| Branched fatty acid | 3 | 15.8 | 0.7 | 15.1 |
| Fatty acid | 3 | 15.8 | 2.4 | 13.4 |
| Tertiary aliphatic/aromatic amine | 3 | 15.8 | 1.8 | 14.0 |
| Heteroaromatic compound | 3 | 15.8 | 40.3 | 24.5 |
| Alkyl aryl ether | 3 | 15.8 | 21.6 | 5.8 |
| Ether | 3 | 15.8 | 25.6 | 9.8 |
| Alpha-amino acid amide | 2 | 10.5 | 1.4 | 9.1 |
| Secondary aliphatic amine | 2 | 10.5 | 4.5 | 6.0 |
| N-arylamide | 2 | 10.5 | 0.8 | 9.7 |
| Anilide | 2 | 10.5 | 1.5 | 9.0 |
| M-xylene | 2 | 10.5 | 1.1 | 9.4 |
| Alpha-amino acid or derivatives | 2 | 10.5 | 3.7 | 6.8 |
| Amino acid or derivatives | 2 | 10.5 | 7.2 | 3.3 |
| Medium-chain fatty acid | 2 | 10.5 | 1.2 | 9.3 |
| Beta amino acid or derivatives | 2 | 10.5 | 1.1 | 9.4 |
| Amino fatty acid | 2 | 10.5 | 1.2 | 9.3 |
| Aryl halide | 2 | 10.5 | 11.1 | 0.5 |
| Alkyldiarylamine | 2 | 10.5 | 0.2 | 10.3 |
| Azepine | 2 | 10.5 | 0.9 | 9.6 |
| Organohalogen compound | 2 | 10.5 | 13.8 | 3.3 |
| Dibenzazepine | 2 | 10.5 | 0.8 | 9.8 |
| Methyl-branched fatty acid | 2 | 10.5 | 0.6 | 10.0 |
| N-oxide | 2 | 10.5 | 0.6 | 10.0 |
| Trisubstituted n-oxide | 2 | 10.5 | 0.6 | 10.0 |
| Organic zwitterion | 2 | 10.5 | 1.1 | 9.4 |
| Trialkyl amine oxide | 2 | 10.5 | 0.6 | 10.0 |
| Organic cation | 2 | 10.5 | 2.0 | 8.6 |
| Organic phosphoric acid derivative | 2 | 10.5 | 0.8 | 9.7 |
| Phosphoric acid ester | 2 | 10.5 | 0.7 | 9.8 |
| Alkyl phosphate | 2 | 10.5 | 0.7 | 9.9 |
| Phosphocholine | 2 | 10.5 | 0.2 | 10.3 |
| Tetraalkylammonium salt | 2 | 10.5 | 0.7 | 9.8 |
| Monoalkyl phosphate | 2 | 10.5 | 0.6 | 10.0 |
| Organoheterocyclic compound | 2 | 10.5 | 37.2 | 26.7 |
| Benzoyl | 2 | 10.5 | 6.5 | 4.1 |
| Phenoxy compound | 2 | 10.5 | 11.7 | 1.2 |
| Oxacycle | 2 | 10.5 | 30.3 | 19.7 |
| Phenol ether | 2 | 10.5 | 10.6 | 0.1 |
| Aromatic heteromonocyclic compound | 2 | 10.5 | 14.8 | 4.3 |
| Toluene | 1 | 5.3 | 1.7 | 3.5 |
| Alanine or derivatives | 1 | 5.3 | 0.3 | 5.0 |
| Propargyl-type 1,3-dipolar organic compound | 1 | 5.3 | 5.6 | 0.3 |
| Carboximidic acid | 1 | 5.3 | 1.6 | 3.7 |
| Carboximidic acid derivative | 1 | 5.3 | 2.6 | 2.6 |
| Organic 1,3-dipolar compound | 1 | 5.3 | 5.6 | 0.3 |
| 1-hydroxy-2-unsubstituted benzenoid | 1 | 5.3 | 16.6 | 11.3 |
| Tyrosine or derivatives | 1 | 5.3 | 0.6 | 4.7 |
| Fatty amide | 1 | 5.3 | 0.9 | 4.3 |
| Phenol | 1 | 5.3 | 12.5 | 7.3 |
| Alpha-oligopeptide | 1 | 5.3 | 0.4 | 4.9 |
| 3-phenylpropanoic-acid | 1 | 5.3 | 0.7 | 4.6 |
| Leucine or derivatives | 1 | 5.3 | 0.2 | 5.0 |
| N-substituted-alpha-amino acid | 1 | 5.3 | 0.5 | 4.8 |
| Phenylalanine or derivatives | 1 | 5.3 | 1.0 | 4.2 |
| N-acyl-amine | 1 | 5.3 | 0.8 | 4.5 |
| N-acyl-alpha-amino acid | 1 | 5.3 | 1.3 | 4.0 |
| Amphetamine or derivatives | 1 | 5.3 | 1.6 | 3.7 |
| N-acyl-alpha amino acid or derivatives | 1 | 5.3 | 1.6 | 3.6 |
| Aryl chloride | 1 | 5.3 | 8.6 | 3.3 |
| Organochloride | 1 | 5.3 | 9.8 | 4.6 |
| Xylene | 1 | 5.3 | 1.3 | 3.9 |
| Alpha-amino acid | 1 | 5.3 | 3.3 | 1.9 |
| Isoleucine or derivatives | 1 | 5.3 | 0.2 | 5.0 |
| Secondary aliphatic/aromatic amine | 1 | 5.3 | 3.5 | 1.7 |
| Anisole | 1 | 5.3 | 14.8 | 9.5 |
| Pyridine | 1 | 5.3 | 4.4 | 0.9 |
| Methoxyaniline | 1 | 5.3 | 0.3 | 4.9 |
| Aminoquinoline | 1 | 5.3 | 0.6 | 4.7 |
| 3-aroylfuran | 1 | 5.3 | 0.1 | 5.2 |
| Halobenzene | 1 | 5.3 | 5.7 | 0.5 |
| Iodobenzene | 1 | 5.3 | 0.3 | 5.0 |
| Aryl-phenylketone | 1 | 5.3 | 1.0 | 4.2 |
| Furan | 1 | 5.3 | 1.9 | 3.3 |
| Aryl iodide | 1 | 5.3 | 0.3 | 5.0 |
| Benzofuran | 1 | 5.3 | 1.1 | 4.2 |
| Organoiodide | 1 | 5.3 | 0.4 | 4.9 |
| Carboxylic acid derivative | 1 | 5.3 | 21.8 | 16.5 |
| Phenylpiperidine | 1 | 5.3 | 0.2 | 5.1 |
| Phenylacetamide | 1 | 5.3 | 0.7 | 4.6 |
| Dialkylarylamine | 1 | 5.3 | 2.9 | 2.4 |
| Benzoic acid | 1 | 5.3 | 0.9 | 4.4 |
| Aniline or substituted anilines | 1 | 5.3 | 3.8 | 1.4 |
| Benzoic acid or derivatives | 1 | 5.3 | 1.9 | 3.4 |
| Pentose monosaccharide | 1 | 5.3 | 1.6 | 3.6 |
| Organic pyrophosphate | 1 | 5.3 | 0.1 | 5.1 |
| Pyrimidine | 1 | 5.3 | 5.6 | 0.3 |
| 1,2-diol | 1 | 5.3 | 1.1 | 4.1 |
| Pyrimidine ribonucleoside diphosphate | 1 | 5.3 | 0.1 | 5.1 |
| Pentose phosphate | 1 | 5.3 | 0.5 | 4.8 |
| Pyrimidone | 1 | 5.3 | 1.8 | 3.5 |
| Monosaccharide phosphate | 1 | 5.3 | 0.5 | 4.7 |
| Glycosyl compound | 1 | 5.3 | 9.8 | 4.5 |
| Quaternary ammonium salt | 1 | 5.3 | 0.6 | 4.7 |
| Hydropyrimidine | 1 | 5.3 | 0.8 | 4.4 |
| Alcohol | 1 | 5.3 | 21.0 | 15.7 |
| Aminopyrimidine | 1 | 5.3 | 3.5 | 1.8 |
| Monosaccharide | 1 | 5.3 | 7.9 | 2.6 |
| Imidolactam | 1 | 5.3 | 3.8 | 1.4 |
| Pentose-5-phosphate | 1 | 5.3 | 0.4 | 4.8 |
| N-glycosyl compound | 1 | 5.3 | 2.2 | 3.1 |
| Oxolane | 1 | 5.3 | 2.5 | 2.8 |
| Secondary alcohol | 1 | 5.3 | 16.9 | 11.7 |
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.
The following table lists all fragmentation spectra that are explained by this Mass2Motif at the threshold specified in the experiment option.
| Fragmentation spectra | Precursor Mass | Parent mass | Annotation | Probability | Overlap Score |
|---|---|---|---|---|---|
| mpi_0105.ms | 132.1019 | 132.1019 | mpi_0105 | 0.557 | 1.000 |
| eawag_0504.ms | 221.1648 | 221.1648 | eawag_0504 | 0.476 | 0.943 |
| ufz_0214.ms | 235.1805 | 235.1805 | ufz_0214 | 0.466 | 0.943 |
| riken_0482.ms | 408.2498 | 408.2498 | riken_0482 | 0.442 | 0.943 |
| riken_0585.ms | 146.1181 | 146.1181 | riken_0585 | 0.368 | 0.943 |
| eawag_0761.ms | 315.1623 | 315.1623 | eawag_0761 | 0.284 | 0.943 |
| riken_0635.ms | 146.1181 | 146.1181 | riken_0635 | 0.278 | 0.943 |
| eawag_0388.ms | 160.1808 | 160.1808 | eawag_0388 | 0.246 | 0.943 |
| eawag_0540.ms | 227.1754 | 227.1754 | eawag_0540 | 0.225 | 0.943 |
| ipb_0015.ms | 132.1019 | 132.1019 | ipb_0015 | 0.203 | 1.000 |
| eawag_0589.ms | 251.1754 | 251.1754 | eawag_0589 | 0.196 | 0.943 |
| ipb_0016.ms | 132.1019 | 132.1019 | ipb_0016 | 0.185 | 1.000 |
| eawag_0390.ms | 260.1757 | 260.1757 | eawag_0390 | 0.163 | 0.942 |
| riken_0698.ms | 184.0738 | 184.0738 | riken_0698 | 0.149 | 0.942 |
| eawag_0442.ms | 646.0310 | 646.0310 | eawag_0442 | 0.076 | 0.942 |
| eawag_0634.ms | 453.2748 | 453.2748 | eawag_0634 | 0.070 | 0.942 |
| riken_0612.ms | 258.1106 | 258.1106 | riken_0612 | 0.067 | 0.942 |
| eawag_0676.ms | 311.2118 | 311.2118 | eawag_0676 | 0.057 | 0.942 |
| riken_0615.ms | 489.1151 | 489.1151 | riken_0615 | 0.054 | 0.942 |
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.