Mass2Motif: motif_37

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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: Fragments indicative for [phenylalanine-CHOOH] based substructure

Short Annotation: Fragments indicative for [phenylalanine-CHOOH] based substructure

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_120.0825 0.960
  • NCCc1ccccc1 (7)
  • CC1=CCN2CCCC12 (3)
  • CCNc1ccccc1 (2)
  • CNc1cccc(C)c1 (1)
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fragment_91.0525 0.037
  • Cc1ccccc1 (4)
fragment_103.0525 0.003
  • CCc1ccccc1 (4)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 12 92.3 83.8 8.5
Organic nitrogen compound 11 84.6 55.2 29.4
Organooxygen compound 11 84.6 68.7 15.9
Organopnictogen compound 11 84.6 53.3 31.3
Organonitrogen compound 11 84.6 54.9 29.7
Organic oxygen compound 11 84.6 71.2 13.4
Amine 10 76.9 27.0 49.9
Organic oxide 9 69.2 59.3 9.9
Monocyclic benzene moiety 9 69.2 28.5 40.8
Carbonyl group 9 69.2 26.6 42.6
Benzenoid 8 61.5 43.1 18.5
Aromatic homomonocyclic compound 7 53.8 16.7 37.1
Amino acid 6 46.2 6.8 39.4
Carboxylic acid 6 46.2 12.7 33.4
Amphetamine or derivatives 6 46.2 1.6 44.6
Primary aliphatic amine 5 38.5 7.4 31.1
Primary amine 5 38.5 11.4 27.0
Carboxylic acid ester 5 38.5 8.8 29.7
Amino acid or derivatives 5 38.5 7.2 31.3
Dicarboxylic acid or derivatives 5 38.5 3.4 35.0
Aralkylamine 4 30.8 12.2 18.6
Monocarboxylic acid or derivatives 4 30.8 15.9 14.9
Phenylalanine or derivatives 4 30.8 1.0 29.7
Alcohol 4 30.8 21.0 9.8
Tertiary amine 4 30.8 10.6 20.2
Tertiary aliphatic amine 4 30.8 9.5 21.2
Azacycle 4 30.8 36.1 5.3
Fatty acyl 4 30.8 4.8 25.9
Carboxylic acid derivative 3 23.1 21.8 1.3
Organoheterocyclic compound 3 23.1 37.2 14.1
Senecionan-skeleton 3 23.1 0.4 22.7
1,2-diol 3 23.1 1.1 22.0
Pyrrolizine 3 23.1 0.4 22.7
Enoate ester 3 23.1 1.5 21.5
Aliphatic heteropolycyclic compound 3 23.1 2.2 20.9
Alpha,beta-unsaturated carboxylic ester 3 23.1 1.5 21.5
Pyrroline 3 23.1 0.4 22.7
Oxacycle 3 23.1 30.3 7.2
Alkaloid or derivatives 3 23.1 1.6 21.5
Tertiary alcohol 3 23.1 3.9 19.2
Pyrrolidine 3 23.1 2.8 20.3
N-alkylpyrrolidine 3 23.1 1.6 21.5
Primary alcohol 3 23.1 9.9 13.1
Lactone 3 23.1 6.4 16.7
3-phenylpropanoic-acid 2 15.4 0.7 14.7
Alpha-amino acid 2 15.4 3.3 12.1
Secondary amine 2 15.4 5.9 9.5
Aniline or substituted anilines 2 15.4 3.8 11.5
Macrolide 2 15.4 0.7 14.7
Beta amino acid or derivatives 2 15.4 1.1 14.3
Amino fatty acid 2 15.4 1.2 14.2
Alpha-amino acid amide 2 15.4 1.4 14.0
Alpha-amino acid ester 2 15.4 0.3 15.1
Carboxamide group 2 15.4 9.6 5.8
Methyl ester 2 15.4 1.5 13.9
Alpha peptide 2 15.4 0.3 15.1
Fatty amide 2 15.4 0.9 14.4
Fatty acid ester 2 15.4 1.3 14.1
Alpha-amino acid or derivatives 2 15.4 3.7 11.7
N-acyl-amine 2 15.4 0.8 14.6
Secondary carboxylic acid amide 2 15.4 4.8 10.6
Aspartic acid or derivatives 2 15.4 0.3 15.1
N-acyl-alpha amino acid or derivatives 2 15.4 1.6 13.7
Phenylisopropylamine 1 7.7 0.0 7.6
Secondary aliphatic/aromatic amine 1 7.7 3.5 4.2
Naphthalene 1 7.7 2.4 5.3
Aromatic homopolycyclic compound 1 7.7 2.2 5.5
Toluene 1 7.7 1.7 6.0
Thiocarbamic acid ester 1 7.7 0.0 7.6
Organosulfur compound 1 7.7 7.2 0.5
Thiocarbamic acid derivative 1 7.7 0.3 7.4
Tertiary aliphatic/aromatic amine 1 7.7 1.8 5.9
1,3-aminoalcohol 1 7.7 0.4 7.3
N-alkylpiperazine 1 7.7 1.4 6.3
Dialkylarylamine 1 7.7 2.9 4.8
N-arylpiperazine 1 7.7 0.9 6.8
Aromatic heteromonocyclic compound 1 7.7 14.8 7.1
1,2-aminoalcohol 1 7.7 2.6 5.1
Phenylpiperazine 1 7.7 0.2 7.5
Secondary alcohol 1 7.7 16.9 9.2
Secondary aliphatic amine 1 7.7 4.5 3.2
N-substituted-alpha-amino acid 1 7.7 0.5 7.2

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
mpi_0057.ms 166.0863 166.0863 mpi_0057 0.434 0.963
ufz_0244.ms 227.1543 227.1543 ufz_0244 0.293 0.963
ipb_0019.ms 166.0863 166.0863 ipb_0019 0.269 0.960
washington_0337.ms 352.1755 352.1755 washington_0337 0.210 0.963
riken_0636.ms 180.1024 180.1024 riken_0636 0.209 0.960
riken_0588.ms 180.1024 180.1024 riken_0588 0.208 0.960
eawag_0598.ms 318.2064 318.2064 eawag_0598 0.157 1.000
eawag_0283.ms 295.1288 295.1288 eawag_0283 0.155 1.000
eawag_0495.ms 308.1104 308.1104 eawag_0495 0.126 0.997
washington_0506.ms 334.1649 334.1649 washington_0506 0.066 0.963
washington_0332.ms 352.1755 352.1755 washington_0332 0.066 0.963
eawag_0610.ms 237.1598 237.1598 eawag_0610 0.065 1.000
eawag_0309.ms 379.2227 379.2227 eawag_0309 0.052 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.