Mass2Motif: motif_1

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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: Fragment of C5H10NO2 and loss of C5H9NO2 (in beer, likely to be [proline-H2O] - indicative for conjugated proline)

Short Annotation: Fragment of C5H10NO2 and loss of C5H9NO2 (in beer, likely to be [proline-H2O] - indicative for conjugated proline)

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_116.0725 0.824
  • NCCCCC(=O)O (4)
  • CCCC(N)C(=O)O (3)
  • CC(C)CNC(=O)O (2)
  • CCNC(=O)OCC (1)
  • COCCNC(C)=O (1)
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  • CCC(N)CC(=O)O (1)
loss_115.0625 0.176
  • CC1(C)CONC1=O (2)
  • CCCC(N)C(=O)O (2)
  • CCNC(=O)OCC (1)
  • CCNCC.O=CO (1)
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Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 10 66.7 83.8 17.2
Organic nitrogen compound 10 66.7 55.2 11.5
Organooxygen compound 10 66.7 68.7 2.0
Organic oxide 10 66.7 59.3 7.4
Organonitrogen compound 10 66.7 54.9 11.7
Organic oxygen compound 10 66.7 71.2 4.6
Organopnictogen compound 9 60 53.3 6.7
Carbonyl group 9 60 26.6 33.4
Fatty acyl 5 33.3 4.8 28.5
Amine 5 33.3 27.0 6.3
Amino acid 5 33.3 6.8 26.5
Carboxylic acid 5 33.3 12.7 20.6
Azacycle 4 26.7 36.1 9.4
Aliphatic acyclic compound 4 26.7 5.3 21.3
Primary aliphatic amine 4 26.7 7.4 19.3
Amino fatty acid 4 26.7 1.2 25.4
Primary amine 4 26.7 11.4 15.2
Fatty acid 4 26.7 2.4 24.3
Aryl halide 3 20 11.1 8.9
Carboxylic acid derivative 3 20 21.8 1.8
Organoheterocyclic compound 3 20 37.2 17.2
Organohalogen compound 3 20 13.8 6.2
Medium-chain fatty acid 3 20 1.2 18.8
Alpha-amino acid 3 20 3.3 16.7
Dicarboxylic acid or derivatives 3 20 3.4 16.6
Chlorobenzene 2 13.3 4.7 8.6
Isoxazolidine 2 13.3 0.1 13.2
Oxacycle 2 13.3 30.3 16.9
Aryl chloride 2 13.3 8.6 4.7
Oxazolidinone 2 13.3 0.3 13.0
Organochloride 2 13.3 9.8 3.5
Aromatic heteromonocyclic compound 2 13.3 14.8 1.5
Carbonic acid derivative 2 13.3 2.8 10.6
Carbamic acid ester 2 13.3 1.3 12.1
Aromatic homomonocyclic compound 2 13.3 16.7 3.4
Ether 2 13.3 25.6 12.3
Alpha-amino acid amide 2 13.3 1.4 11.9
Benzenoid 2 13.3 43.1 29.7
Carboxamide group 2 13.3 9.6 3.7
Heteroaromatic compound 2 13.3 40.3 27.0
Secondary carboxylic acid amide 2 13.3 4.8 8.5
Aromatic heteropolycyclic compound 2 13.3 38.3 24.9
Monocarboxylic acid or derivatives 2 13.3 15.9 2.6
Diaryl ether 1 6.7 0.9 5.8
Phenoxy compound 1 6.7 11.7 5.1
Phenol ether 1 6.7 10.6 4.0
Alkyl aryl ether 1 6.7 21.6 14.9
Diphenylether 1 6.7 0.3 6.3
Organofluoride 1 6.7 3.8 2.9
Fatty amide 1 6.7 0.9 5.7
Aryl fluoride 1 6.7 2.0 4.7
Valine or derivatives 1 6.7 0.5 6.2
Azole 1 6.7 9.0 2.3
N-acyl-amine 1 6.7 0.8 5.9
1,3-benzothiazole 1 6.7 0.4 6.2
Thiazole 1 6.7 1.1 5.6
Hydroxy fatty acid 1 6.7 0.5 6.2
Methyl-branched fatty acid 1 6.7 0.6 6.1
Alcohol 1 6.7 21.0 14.3
Short-chain hydroxy acid 1 6.7 0.3 6.3
Beta amino acid or derivatives 1 6.7 1.1 5.5
Branched fatty acid 1 6.7 0.7 6.0
1,2-aminoalcohol 1 6.7 2.6 4.0
Secondary alcohol 1 6.7 16.9 10.3
Pyrimidine 1 6.7 5.6 1.1
Pyridine carboxylic acid or derivatives 1 6.7 1.2 5.4
Secondary aliphatic amine 1 6.7 4.5 2.2
Pyridopyrimidine 1 6.7 0.1 6.6
Secondary amine 1 6.7 5.9 0.8
Aminopyrimidine 1 6.7 3.5 3.2
Dialkylarylamine 1 6.7 2.9 3.8
Pyridine carboxylic acid 1 6.7 1.3 5.4
Vinylogous amide 1 6.7 4.3 2.4
Amino acid or derivatives 1 6.7 7.2 0.5
Pyrido[2,3-d]pyrimidine 1 6.7 0.0 6.6
N-arylpiperazine 1 6.7 0.9 5.7
Pyridine 1 6.7 4.4 2.3
Monocyclic benzene moiety 1 6.7 28.5 21.8
Acetamide 1 6.7 1.1 5.6
Dialkyl ether 1 6.7 4.6 2.0
N-acyl-alpha amino acid or derivatives 1 6.7 1.6 5.0

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
ufz_0170.ms 240.0786 240.0786 ufz_0170 0.452 0.176
eawag_0046.ms 240.0786 240.0786 eawag_0046 0.436 0.176
eawag_0364.ms 302.1387 302.1387 eawag_0364 0.167 1.000
ipb_0022.ms 175.1190 175.1190 ipb_0022 0.163 1.000
eawag_0430.ms 382.1595 382.1595 eawag_0430 0.150 0.824
metabolights_0004.ms 162.0761 162.0761 metabolights_0004 0.099 0.824
riken_0683.ms 162.0766 162.0766 riken_0683 0.093 0.824
riken_0594.ms 134.0817 134.0817 riken_0594 0.091 0.824
riken_0480.ms 175.1195 175.1195 riken_0480 0.091 0.823
riken_0598.ms 162.0766 162.0766 riken_0598 0.087 0.824
eawag_0360.ms 321.2173 321.2173 eawag_0360 0.084 0.824
mpi_0056.ms 175.1190 175.1190 mpi_0056 0.078 1.000
eawag_0450.ms 304.1404 304.1404 eawag_0450 0.067 0.176
riken_0604.ms 175.1082 175.1082 riken_0604 0.058 0.823
eawag_0725.ms 251.1390 251.1390 eawag_0725 0.053 0.823

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.