Mass2Motif: motif_25

Return to experiment massbank_binned_005

Mass2Motif Annotation

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

Annotation: Fragments indicative for histidine (C6H10N3O2) substructure (MzCloud)

Short Annotation: Fragments indicative for histidine (C6H10N3O2) substructure (MzCloud)

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_110.0725 0.746
  • NCCc1cnc[nH]1 (6)
  • Cnc1cn(C)cn1 (1)
fragment_93.0425 0.135
  • CCc1cnc[nH]1 (2)
fragment_156.0775 0.095
  • NC(Cc1cnc[nH]1)C(=O)O (3)
  • [nH]cCC(N)C(=O)NCCO (1)
fragment_95.0625 0.024
  • CCc1cnc[nH]1 (2)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 8 88.9 83.8 5.1
Organic nitrogen compound 8 88.9 55.2 33.7
Organooxygen compound 8 88.9 68.7 20.2
Organopnictogen compound 8 88.9 53.3 35.6
Organic oxide 8 88.9 59.3 29.6
Heteroaromatic compound 8 88.9 40.3 48.6
Azole 8 88.9 9.0 79.9
Imidazole 8 88.9 5.4 83.4
Organonitrogen compound 8 88.9 54.9 34.0
Azacycle 8 88.9 36.1 52.8
Organic oxygen compound 8 88.9 71.2 17.6
Organoheterocyclic compound 7 77.8 37.2 40.6
Histidine or derivatives 7 77.8 0.6 77.2
Carbonyl group 7 77.8 26.6 51.2
Aromatic heteromonocyclic compound 7 77.8 14.8 63.0
Carboxylic acid 7 77.8 12.7 65.1
Imidazolyl carboxylic acid derivative 7 77.8 0.8 76.9
Monocarboxylic acid or derivatives 6 66.7 15.9 50.8
Amine 6 66.7 27.0 39.6
Primary aliphatic amine 6 66.7 7.4 59.3
Primary amine 6 66.7 11.4 55.2
Amino acid 6 66.7 6.8 59.9
Aralkylamine 4 44.4 12.2 32.2
Carboxamide group 4 44.4 9.6 34.8
Alpha-amino acid or derivatives 4 44.4 3.7 40.7
Amino acid or derivatives 4 44.4 7.2 37.3
N-acyl-alpha-amino acid 4 44.4 1.3 43.2
Secondary carboxylic acid amide 4 44.4 4.8 39.6
N-acyl-alpha amino acid or derivatives 4 44.4 1.6 42.8
Alpha-amino acid amide 3 33.3 1.4 31.9
Fatty acyl 3 33.3 4.8 28.5
Fatty amide 3 33.3 0.9 32.4
Alpha-amino acid 2 22.2 3.3 18.9
Carboxylic acid derivative 2 22.2 21.8 0.5
Alpha-dipeptide 2 22.2 0.5 21.7
Hydroxy acid 2 22.2 1.4 20.9
Alcohol 2 22.2 21.0 1.3
Serine or derivatives 2 22.2 0.3 21.9
Primary alcohol 2 22.2 9.9 12.3
Beta-hydroxy acid 2 22.2 1.3 21.0
Carbamic acid ester 1 11.1 1.3 9.8
Hybrid peptide 1 11.1 0.2 10.9
Beta amino acid or derivatives 1 11.1 1.1 10.0
1-hydroxy-2-unsubstituted benzenoid 1 11.1 16.6 5.5
Propargyl-type 1,3-dipolar organic compound 1 11.1 5.6 5.5
Benzenoid 1 11.1 43.1 31.9
Polypeptide 1 11.1 0.2 10.9
Tyrosine or derivatives 1 11.1 0.6 10.5
Alpha peptide 1 11.1 0.3 10.8
Phenol 1 11.1 12.5 1.4
Monocyclic benzene moiety 1 11.1 28.5 17.4
Carboximidamide 1 11.1 1.8 9.3
Pyrrolidine carboxylic acid or derivatives 1 11.1 0.6 10.5
N-acylpyrrolidine 1 11.1 0.5 10.6
Valine or derivatives 1 11.1 0.5 10.6
Leucine or derivatives 1 11.1 0.2 10.9
Guanidine 1 11.1 0.9 10.2
N-substituted-alpha-amino acid 1 11.1 0.5 10.6
Phenylalanine or derivatives 1 11.1 1.0 10.1
Pyrrolidine-2-carboxamide 1 11.1 0.4 10.7
Tertiary carboxylic acid amide 1 11.1 5.0 6.1
Isoleucine or derivatives 1 11.1 0.2 10.9
N-acyl-amine 1 11.1 0.8 10.4
Pyrrolidine 1 11.1 2.8 8.3
Aspartic acid or derivatives 1 11.1 0.3 10.8
Proline or derivatives 1 11.1 0.5 10.6
Dicarboxylic acid or derivatives 1 11.1 3.4 7.7
Amphetamine or derivatives 1 11.1 1.6 9.5
Organic 1,3-dipolar compound 1 11.1 5.6 5.5
Pyrimidine 1 11.1 5.6 5.5
Pyrimidone 1 11.1 1.8 9.3
Urea 1 11.1 2.0 9.1
Lactam 1 11.1 5.2 6.0
N-substituted imidazole 1 11.1 3.1 8.0
Purinone 1 11.1 0.6 10.5
Alkaloid or derivatives 1 11.1 1.6 9.5
Xanthine 1 11.1 0.6 10.5
Vinylogous amide 1 11.1 4.3 6.8
6-oxopurine 1 11.1 0.8 10.4
Aromatic heteropolycyclic compound 1 11.1 38.3 27.2

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 spectra Precursor Mass Parent mass Annotation Probability Overlap Score
riken_0619.ms 156.0773 156.0773 riken_0619 0.484 0.976
washington_0860.ms 256.1292 256.1292 washington_0860 0.423 0.841
ipb_0023.ms 156.0768 156.0768 ipb_0023 0.194 0.905
riken_0684.ms 227.1144 227.1144 riken_0684 0.158 0.865
washington_0873.ms 243.1088 243.1088 washington_0873 0.134 0.841
naist_0023.ms 175.1200 175.1200 naist_0023 0.133 0.841
washington_0886.ms 243.1088 243.1088 washington_0886 0.131 0.746
jeol_0008.ms 1296.6848 1296.6848 jeol_0008 0.118 0.746
washington_0443.ms 195.0877 195.0877 washington_0443 0.083 0.746

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.