Mass2Motif: motif_27

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: Loss indicative of carboxylic acid group with 1-carbon attached.

Short Annotation: Loss indicative of carboxylic acid group with 1-carbon attached.

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_60.0225 1.000
  • CC(=O)O (20)
  • CO.c=O (3)
  • COC=O (3)
  • C=O.CO (2)
  • CO.CO (2)
Show More
  • CC=O.O (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 24 75 83.8 8.8
Organooxygen compound 24 75 68.7 6.3
Organic oxide 24 75 59.3 15.7
Organic oxygen compound 24 75 71.2 3.8
Carbonyl group 20 62.5 26.6 35.9
Organic nitrogen compound 17 53.1 55.2 2.1
Organonitrogen compound 17 53.1 54.9 1.8
Monocarboxylic acid or derivatives 16 50 15.9 34.1
Organopnictogen compound 15 46.9 53.3 6.4
Carboxylic acid 15 46.9 12.7 34.2
Amine 14 43.8 27.0 16.7
Amino acid 12 37.5 6.8 30.7
Primary aliphatic amine 11 34.4 7.4 27.0
Primary amine 11 34.4 11.4 22.9
Fatty acyl 10 31.3 4.8 26.4
Beta amino acid or derivatives 9 28.1 1.1 27.0
Aliphatic acyclic compound 9 28.1 5.3 22.8
Benzenoid 9 28.1 43.1 14.9
Monocyclic benzene moiety 9 28.1 28.5 0.3
Amino fatty acid 8 25 1.2 23.8
Fatty acid 8 25 2.4 22.6
Carboxylic acid ester 8 25 8.8 16.2
Aromatic homomonocyclic compound 7 21.9 16.7 5.1
Ether 7 21.9 25.6 3.7
Carboxylic acid derivative 6 18.8 21.8 3.0
Organoheterocyclic compound 6 18.8 37.2 18.4
Anisole 6 18.8 14.8 4.0
Alkyl aryl ether 6 18.8 21.6 2.8
Alcohol 5 15.6 21.0 5.3
Aralkylamine 5 15.6 12.2 3.4
Amphetamine or derivatives 5 15.6 1.6 14.0
Carboxamide group 5 15.6 9.6 6.0
Branched fatty acid 4 12.5 0.7 11.8
1,2-aminoalcohol 4 12.5 2.6 9.9
Dicarboxylic acid or derivatives 4 12.5 3.4 9.1
Alpha-amino acid ester 4 12.5 0.3 12.2
Methyl ester 4 12.5 1.5 11.0
Heteroaromatic compound 4 12.5 40.3 27.8
Oxacycle 4 12.5 30.3 17.8
Amino acid or derivatives 4 12.5 7.2 5.3
Methyl-branched fatty acid 3 9.4 0.6 8.8
Secondary alcohol 3 9.4 16.9 7.6
Secondary carboxylic acid amide 3 9.4 4.8 4.5
N-acyl-alpha amino acid or derivatives 3 9.4 1.6 7.7
Alpha-amino acid or derivatives 3 9.4 3.7 5.7
Aromatic heteromonocyclic compound 3 9.4 14.8 5.4
1-benzopyran 3 9.4 16.7 7.4
1-hydroxy-2-unsubstituted benzenoid 3 9.4 16.6 7.2
Benzopyran 3 9.4 16.7 7.4
Aromatic heteropolycyclic compound 3 9.4 38.3 28.9
Pyran 3 9.4 14.1 4.7
Pyranone 3 9.4 13.6 4.2
Secondary aliphatic amine 3 9.4 4.5 4.9
Secondary amine 3 9.4 5.9 3.5
Phenoxy compound 3 9.4 11.7 2.4
Methoxybenzene 3 9.4 7.5 1.9
Medium-chain fatty acid 2 6.3 1.2 5.0
Hydroxy fatty acid 2 6.3 0.5 5.7
Short-chain hydroxy acid 2 6.3 0.3 5.9
Primary alcohol 2 6.3 9.9 3.7
Cyclic ketone 2 6.3 2.9 3.4
Ketone 2 6.3 8.1 1.9
Xylene 2 6.3 1.3 4.9
Tertiary carboxylic acid amide 2 6.3 5.0 1.3
M-xylene 2 6.3 1.1 5.1
Alanine or derivatives 2 6.3 0.3 6.0
7-hydroxycoumarin 2 6.3 0.8 5.4
Lactone 2 6.3 6.4 0.1
Alpha-amino acid amide 2 6.3 1.4 4.8
Alpha peptide 2 6.3 0.3 5.9
Fatty amide 2 6.3 0.9 5.3
Fatty acid ester 2 6.3 1.3 5.0
Phenylalanine or derivatives 2 6.3 1.0 5.2
N-acyl-amine 2 6.3 0.8 5.5
Aspartic acid or derivatives 2 6.3 0.3 5.9
Pyrrolidine 2 6.3 2.8 3.4
Azacycle 2 6.3 36.1 29.8
Thia fatty acid 1 3.1 0.4 2.7
Dialkylthioether 1 3.1 1.1 2.0
Sulfenyl compound 1 3.1 2.9 0.3
Organosulfur compound 1 3.1 7.2 4.1
Thioether 1 3.1 1.9 1.2
Alpha-amino acid 1 3.1 3.3 0.2
Glutamic acid or derivatives 1 3.1 0.2 2.9
Acetamide 1 3.1 1.1 2.0
N-acyl-alpha-amino acid 1 3.1 1.3 1.9
3-oxosteroid 1 3.1 1.1 2.0
Cyclohexenone 1 3.1 1.2 2.0
Steroid ester 1 3.1 0.1 3.0
Oxosteroid 1 3.1 1.3 1.9
Progestogin-skeleton 1 3.1 0.8 2.3
3-oxo-delta-4-steroid 1 3.1 0.6 2.5
20-oxosteroid 1 3.1 0.8 2.3
Aliphatic homopolycyclic compound 1 3.1 1.4 1.7
Delta-4-steroid 1 3.1 0.6 2.5
2-heteroaryl carboxamide 1 3.1 0.6 2.6
Furan 1 3.1 1.9 1.2
2-furanilide 1 3.1 0.0 3.1
Furoic acid or derivatives 1 3.1 0.1 3.0
Propargyl-type 1,3-dipolar organic compound 1 3.1 5.6 2.5
Carboximidamide 1 3.1 1.8 1.3
Guanidine 1 3.1 0.9 2.2
Organic 1,3-dipolar compound 1 3.1 5.6 2.5
N-substituted-alpha-amino acid 1 3.1 0.5 2.7
Benzaldehyde 1 3.1 0.1 3.0
Benzoyl 1 3.1 6.5 3.3
Dimethoxybenzene 1 3.1 1.9 1.2
Aryl-aldehyde 1 3.1 0.8 2.3
Methoxyphenol 1 3.1 2.6 0.5
Phenol ether 1 3.1 10.6 7.5
Hydroxybenzaldehyde 1 3.1 0.1 3.0
Aldehyde 1 3.1 1.5 1.6
M-dimethoxybenzene 1 3.1 0.8 2.3
Dialkyl ether 1 3.1 4.6 1.5
Anilide 1 3.1 1.5 1.6
Jasmonic acid 1 3.1 0.0 3.1
Aliphatic homomonocyclic compound 1 3.1 0.7 2.4
Phenol 1 3.1 12.5 9.4
Coumaran 1 3.1 1.0 2.1
Rotenone or derivatives 1 3.1 0.2 2.9
Chromone 1 3.1 11.7 8.6
Isoflavone 1 3.1 1.2 1.9

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_0585.ms 146.1181 146.1181 riken_0585 0.368 1.000
mpi_0086.ms 365.1054 365.1054 mpi_0086 0.326 1.000
riken_0635.ms 146.1181 146.1181 riken_0635 0.278 1.000
riken_0594.ms 134.0817 134.0817 riken_0594 0.267 1.000
riken_0593.ms 132.1024 132.1024 riken_0593 0.266 1.000
riken_0587.ms 164.0745 164.0745 riken_0587 0.262 1.000
riken_0636.ms 180.1024 180.1024 riken_0636 0.209 1.000
riken_0588.ms 180.1024 180.1024 riken_0588 0.208 1.000
riken_0577.ms 148.0610 148.0610 riken_0577 0.207 1.000
ipb_0030.ms 134.0448 134.0448 ipb_0030 0.206 1.000
riken_0590.ms 120.0660 120.0660 riken_0590 0.205 1.000
riken_0605.ms 162.0766 162.0766 riken_0605 0.193 1.000
riken_0708.ms 190.0715 190.0715 riken_0708 0.180 1.000
washington_1057.ms 373.2374 373.2374 washington_1057 0.171 1.000
eawag_0479.ms 302.1387 302.1387 eawag_0479 0.161 1.000
riken_0527.ms 132.0773 132.0773 riken_0527 0.156 1.000
washington_0242.ms 193.0496 193.0496 washington_0242 0.153 1.000
riken_0604.ms 175.1082 175.1082 riken_0604 0.147 1.000
eawag_0309.ms 379.2227 379.2227 eawag_0309 0.137 1.000
eawag_0467.ms 279.1339 279.1339 eawag_0467 0.125 1.000
washington_0581.ms 266.1387 266.1387 washington_0581 0.125 1.000
fiocruz_0095.ms 533.3109 533.3109 fiocruz_0095 0.124 1.000
riken_1235.ms 183.0657 183.0657 riken_1235 0.111 1.000
washington_0237.ms 193.0496 193.0496 washington_0237 0.110 1.000
eawag_0043.ms 280.1543 280.1543 eawag_0043 0.100 1.000
washington_0403.ms 211.1329 211.1329 washington_0403 0.092 1.000
riken_0592.ms 196.0973 196.0973 riken_0592 0.092 1.000
washington_0127.ms 409.1282 409.1282 washington_0127 0.068 1.000
riken_0383.ms 179.0708 179.0708 riken_0383 0.068 1.000
washington_0109.ms 209.0445 209.0445 washington_0109 0.066 1.000
washington_0590.ms 266.1387 266.1387 washington_0590 0.052 1.000
eawag_0283.ms 295.1288 295.1288 eawag_0283 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.