Mass2Motif: motif_2

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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: Combined loss of H2O and CO – indicative for free carboxylic acid group (COOH) – generic substructure in amino acids and organic acids

Short Annotation: Combined loss of H2O and CO – indicative for free carboxylic acid group (COOH) – generic substructure in amino acids and organic acids

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
loss_46.0075 1.000
  • O=CO (43)
  • C=O.O (3)
  • O=co (2)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 40 83.3 83.8 0.5
Organooxygen compound 40 83.3 68.7 14.7
Organic oxygen compound 40 83.3 71.2 12.1
Organic oxide 39 81.3 59.3 22.0
Monocarboxylic acid or derivatives 36 75 15.9 59.1
Carboxylic acid 35 72.9 12.7 60.2
Carbonyl group 33 68.8 26.6 42.2
Organic nitrogen compound 29 60.4 55.2 5.2
Organonitrogen compound 29 60.4 54.9 5.5
Organopnictogen compound 28 58.3 53.3 5.1
Carboxylic acid derivative 19 39.6 21.8 17.8
Amine 17 35.4 27.0 8.4
Amino acid 17 35.4 6.8 28.6
Alpha-amino acid 15 31.3 3.3 27.9
Primary amine 15 31.3 11.4 19.8
Azacycle 15 31.3 36.1 4.8
Benzenoid 14 29.2 43.1 13.9
Primary aliphatic amine 14 29.2 7.4 21.8
Heteroaromatic compound 13 27.1 40.3 13.3
Aromatic homomonocyclic compound 11 22.9 16.7 6.2
Organoheterocyclic compound 11 22.9 37.2 14.3
Alkyl aryl ether 10 20.8 21.6 0.7
Ether 10 20.8 25.6 4.8
Aralkylamine 8 16.7 12.2 4.5
Monocyclic benzene moiety 8 16.7 28.5 11.8
Aromatic heteropolycyclic compound 8 16.7 38.3 21.6
Aromatic heteromonocyclic compound 7 14.6 14.8 0.2
1-hydroxy-2-unsubstituted benzenoid 7 14.6 16.6 2.0
Aliphatic acyclic compound 6 12.5 5.3 7.2
Organohalogen compound 6 12.5 13.8 1.3
3-phenylpropanoic-acid 5 10.4 0.7 9.7
Phenylalanine or derivatives 5 10.4 1.0 9.4
Amphetamine or derivatives 5 10.4 1.6 8.8
Benzoyl 5 10.4 6.5 3.9
Ketone 5 10.4 8.1 2.3
Aryl halide 5 10.4 11.1 0.7
Aryl chloride 5 10.4 8.6 1.8
Organochloride 5 10.4 9.8 0.6
Alcohol 4 8.3 21.0 12.6
Naphthalene 4 8.3 2.4 5.9
Aromatic homopolycyclic compound 4 8.3 2.2 6.1
Aryl ketone 4 8.3 5.0 3.4
Phenoxyacetate 4 8.3 0.5 7.9
Phenol 4 8.3 12.5 4.2
Oxacycle 4 8.3 30.3 21.9
Aliphatic heteromonocyclic compound 3 6.3 2.4 3.8
Anisole 3 6.3 14.8 8.5
Aryl-phenylketone 3 6.3 1.0 5.2
Diphenylmethane 3 6.3 1.4 4.8
Benzophenone 3 6.3 0.9 5.4
2-phenylpropanoic-acid 3 6.3 0.2 6.0
Secondary alcohol 3 6.3 16.9 10.7
Phenoxy compound 3 6.3 11.7 5.5
Carboxamide group 3 6.3 9.6 3.4
Phenol ether 3 6.3 10.6 4.4
Secondary carboxylic acid amide 3 6.3 4.8 1.4
3-alkylindole 3 6.3 2.8 3.5
Indole 3 6.3 3.7 2.5
Pyrrole 3 6.3 3.9 2.3
Substituted pyrrole 3 6.3 2.3 4.0
1-benzopyran 3 6.3 16.7 10.5
Benzopyran 3 6.3 16.7 10.5
Lactone 3 6.3 6.4 0.1
Secondary aliphatic amine 2 4.2 4.5 0.3
Secondary amine 2 4.2 5.9 1.7
Histidine or derivatives 2 4.2 0.6 3.6
Azole 2 4.2 9.0 4.8
Imidazole 2 4.2 5.4 1.3
Imidazolyl carboxylic acid derivative 2 4.2 0.8 3.3
Organosulfur compound 2 4.2 7.2 3.0
Pyridine 2 4.2 4.4 0.2
Hydroxy acid 2 4.2 1.4 2.8
Beta-hydroxy acid 2 4.2 1.3 2.9
5-alkyl-2-carboxypyrimidine 2 4.2 0.1 4.0
Propargyl-type 1,3-dipolar organic compound 2 4.2 5.6 1.4
Alpha-amino acid or derivatives 2 4.2 3.7 0.5
Organic 1,3-dipolar compound 2 4.2 5.6 1.4
Halobenzene 2 4.2 5.7 1.6
Chlorobenzene 2 4.2 4.7 0.6
Halobenzoic acid or derivatives 2 4.2 0.4 3.7
4-halobenzoic acid or derivatives 2 4.2 0.5 3.7
Benzamide 2 4.2 1.7 2.5
Benzoic acid or derivatives 2 4.2 1.9 2.3
Amino acid or derivatives 2 4.2 7.2 3.0
Organofluoride 2 4.2 3.8 0.4
Indole-3-acetic acid derivative 2 4.2 0.2 4.0
Fatty acid 2 4.2 2.4 1.8
6,7-dihydroxycoumarin 2 4.2 0.2 3.9
7-hydroxycoumarin 2 4.2 0.8 3.3
Pyran 2 4.2 14.1 9.9
Pyranone 2 4.2 13.6 9.4
Tyrosine or derivatives 2 4.2 0.6 3.6
Polyhalopyridine 2 4.2 0.2 4.0
2-halopyridine 2 4.2 0.6 3.6
Piperidine 1 2.1 3.3 1.2
Piperidinecarboxylic acid 1 2.1 0.2 1.9
Organic sulfonic acid or derivatives 1 2.1 3.1 1.1
Alkanesulfonic acid 1 2.1 0.3 1.8
Organosulfonic acid 1 2.1 0.6 1.5
Organosulfonic acid or derivatives 1 2.1 3.1 1.1
Sulfonyl 1 2.1 3.8 1.8
Pyridine carboxylic acid or derivatives 1 2.1 1.2 0.9
Dihydroquinolone 1 2.1 1.0 1.1
Dihydroquinoline 1 2.1 1.0 1.1
Pyridine carboxylic acid 1 2.1 1.3 0.8
Vinylogous amide 1 2.1 4.3 2.2
Quinoline-2-carboxylic acid 1 2.1 0.1 2.0
Primary alcohol 1 2.1 9.9 7.9
Pyrrolidine carboxylic acid 1 2.1 0.2 1.8
Pyrrolidine carboxylic acid or derivatives 1 2.1 0.6 1.5
Pyrrolidine 1 2.1 2.8 0.7
1,2-aminoalcohol 1 2.1 2.6 0.5
Proline or derivatives 1 2.1 0.5 1.6
Hydropyrimidine carboxylic acid derivative 1 2.1 0.0 2.0
1,4,5,6-tetrahydropyrimidine 1 2.1 0.0 2.0
Hydropyrimidine 1 2.1 0.8 1.2
Amidine 1 2.1 0.5 1.6
Carboximidamide 1 2.1 1.8 0.3
Imidolactam 1 2.1 3.8 1.8
Carboxylic acid amidine 1 2.1 0.5 1.6
Gamma-keto acid 1 2.1 0.0 2.0
Keto acid 1 2.1 0.0 2.0
Short-chain keto acid 1 2.1 0.0 2.0
Delta amino acid or derivatives 1 2.1 0.1 1.9
Alpha-aminoketone 1 2.1 0.1 1.9
Diaryl ether 1 2.1 0.9 1.2
Aryloxyphenoxypropionic acid 1 2.1 0.1 2.0
Alkyl halide 1 2.1 3.0 1.0
Alkyl fluoride 1 2.1 2.1 0.0
Hydroxyindole 1 2.1 0.3 1.8
Vinylogous acid 1 2.1 9.7 7.6
7-hydroxyflavonoid 1 2.1 6.8 4.8
Catechol 1 2.1 3.3 1.2
1-hydroxy-4-unsubstituted benzenoid 1 2.1 11.7 9.6
3-hydroxyflavonoid 1 2.1 2.6 0.5
3'-hydroxyflavonoid 1 2.1 3.9 1.8
5-hydroxyflavonoid 1 2.1 8.2 6.1
Aryl alkyl ketone 1 2.1 3.2 1.1
Hydroxyflavonoid 1 2.1 9.9 7.8
4'-hydroxyflavonoid 1 2.1 7.2 5.1
Flavanonol 1 2.1 0.0 2.0
Chromane 1 2.1 2.3 0.2
Chromone 1 2.1 11.7 9.6
Polyol 1 2.1 10.5 8.4
Short-chain hydroxy acid 1 2.1 0.3 1.8
Valine or derivatives 1 2.1 0.5 1.6
N-acyl-alpha-amino acid 1 2.1 1.3 0.8
Indole or derivatives 1 2.1 2.0 0.1
Alkanolamine 1 2.1 0.5 1.6
Ketimine 1 2.1 0.5 1.6
1,4-benzodiazepine 1 2.1 0.5 1.6
Imine 1 2.1 1.4 0.7
Cyclic carboximidic acid 1 2.1 0.3 1.8
Styrene 1 2.1 2.3 0.2
Hydroxycinnamic acid 1 2.1 0.1 1.9
Coumaric acid or derivatives 1 2.1 0.9 1.2
Coumaric acid 1 2.1 0.1 2.0
Cinnamic acid 1 2.1 0.3 1.8
Guaianolide-skeleton 1 2.1 0.0 2.0
Gamma butyrolactone 1 2.1 0.8 1.3
Enoate ester 1 2.1 1.5 0.5
Aliphatic heteropolycyclic compound 1 2.1 2.2 0.1
Alpha,beta-unsaturated carboxylic ester 1 2.1 1.5 0.5
Carboxylic acid ester 1 2.1 8.8 6.7
Sesquiterpenoid 1 2.1 0.3 1.8
Guaiane sesquiterpenoid 1 2.1 0.0 2.0
Tetrahydrofuran 1 2.1 1.2 0.9
Aryl fluoride 1 2.1 2.0 0.1
Primary aromatic amine 1 2.1 4.4 2.3
Aminopyridine 1 2.1 0.3 1.8
Thia fatty acid 1 2.1 0.4 1.7
Fatty acyl 1 2.1 4.8 2.7
Dialkylthioether 1 2.1 1.1 1.0
Sulfenyl compound 1 2.1 2.9 0.8
Thioether 1 2.1 1.9 0.2

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 0.216 1.000
ipb_0130.ms 166.0863 166.0863 ipb_0130 0.214 1.000
mpi_0105.ms 132.1019 132.1019 mpi_0105 0.195 1.000
riken_0721.ms 130.0868 130.0868 riken_0721 0.191 1.000
eawag_0084.ms 207.1380 207.1380 eawag_0084 0.184 1.000
riken_0619.ms 156.0773 156.0773 riken_0619 0.176 0.999
washington_1005.ms 170.0118 170.0118 washington_1005 0.176 1.000
washington_0156.ms 190.0499 190.0499 washington_0156 0.175 1.000
riken_0525.ms 120.0660 120.0660 riken_0525 0.175 1.000
ufz_0180.ms 231.1016 231.1016 ufz_0180 0.174 1.000
eawag_0083.ms 231.1016 231.1016 eawag_0083 0.171 1.000
riken_0524.ms 104.0711 104.0711 riken_0524 0.164 1.000
washington_0374.ms 180.1019 180.1019 washington_0374 0.163 1.000
ufz_0198.ms 255.1016 255.1016 ufz_0198 0.162 1.000
riken_0519.ms 132.0660 132.0660 riken_0519 0.154 1.000
riken_0673.ms 170.0929 170.0929 riken_0673 0.145 1.000
washington_0380.ms 180.1019 180.1019 washington_0380 0.144 1.000
mpi_0008.ms 166.0863 166.0863 mpi_0008 0.131 1.000
metabolights_0028.ms 143.0815 143.0815 metabolights_0028 0.131 1.000
washington_0764.ms 148.0605 148.0605 washington_0764 0.128 1.000
ufz_0183.ms 362.1154 362.1154 ufz_0183 0.126 1.000
washington_0524.ms 255.1016 255.1016 washington_0524 0.122 1.000
washington_1007.ms 216.1019 216.1019 washington_1007 0.120 0.999
riken_0531.ms 132.0660 132.0660 riken_0531 0.117 1.000
eawag_0086.ms 255.1016 255.1016 eawag_0086 0.112 1.000
eawag_0050.ms 328.0791 328.0791 eawag_0050 0.099 1.000
ipb_0065.ms 192.0655 192.0655 ipb_0065 0.094 1.000
riken_0510.ms 190.0464 190.0464 riken_0510 0.090 1.000
eawag_0501.ms 321.0192 321.0192 eawag_0501 0.090 1.000
washington_0752.ms 305.0656 305.0656 washington_0752 0.089 1.000
eawag_0089.ms 362.1154 362.1154 eawag_0089 0.089 1.000
riken_0614.ms 120.0660 120.0660 riken_0614 0.084 1.000
washington_1015.ms 179.0339 179.0339 washington_1015 0.072 1.000
mpi_0044.ms 182.0812 182.0812 mpi_0044 0.071 1.000
ipb_0109.ms 275.1390 275.1390 ipb_0109 0.069 1.000
ipb_0030.ms 134.0448 134.0448 ipb_0030 0.065 1.000
eawag_0802.ms 203.0703 203.0703 eawag_0802 0.063 1.000
eawag_0370.ms 255.9330 255.9330 eawag_0370 0.063 1.000
ipb_0023.ms 156.0768 156.0768 ipb_0023 0.062 1.000
eawag_0277.ms 287.0582 287.0582 eawag_0277 0.061 1.000
riken_0569.ms 165.0551 165.0551 riken_0569 0.061 1.000
ipb_0045.ms 206.0812 206.0812 ipb_0045 0.061 1.000
metabolights_0027.ms 231.1380 231.1380 metabolights_0027 0.060 1.000
ipb_0020.ms 182.0812 182.0812 ipb_0020 0.056 0.997
eawag_0042.ms 254.9734 254.9734 eawag_0042 0.055 1.000
riken_0748.ms 164.0745 164.0745 riken_0748 0.055 1.000
riken_0501.ms 157.0249 157.0249 riken_0501 0.052 1.000
washington_1006.ms 179.0339 179.0339 washington_1006 0.051 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.