Mass2Motif: motif_0

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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: nitrogen containing substructure [C5H12N] (in beer related to Leucine)

Short Annotation: nitrogen containing substructure [C5H12N] (in beer related to Leucine)

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_86.0975 0.943
  • CC(C)CCN (4)
  • CCCNCC (2)
  • CC[N+](C)(C)C (2)
  • CCN(C)CC (2)
  • CCC(C)CN (2)
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  • CCCN(C)C (2)
  • CCCCCN (1)
  • CCC[NH+](C)C (1)
  • C1CCNCC1 (1)
  • CC[NH+](C)CC (1)
fragment_132.1025 0.057
  • CC(C)CC(N)C(=O)O (1)
  • CCC(C)C(N)C(=O)O (1)

Counts of Classyfire Substituent terms

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

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
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

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: