Mass2Motif: motif_85

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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: 29 spectra, 19 molecules, 6 classes: 68.4% Paraconic acids, 10.5% Depsidones, 5.3% Acids, 5.3% Cleavage Products of Depsides and Depsidones, 5.3% Depsides (Didepsides), 5.3% Quinones

Short Annotation: 29 spectra, 19 molecules, 6 classes: 68.4% Paraconic acids, 10.5% Depsidones, 5.3% Acids, 5.3% Cleavage Products of Depsides and Depsidones, 5.3% Depsides (Didepsides), 5.3% Quinones

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 0.97865940333628. 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_64.0150 0.289
  • O.O=CO (23)
  • C.O.O.O (1)
  • CO.O.O (1)
  • O.OCO (1)
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loss_36.0250 0.221
  • O.O (20)
loss_82.0250 0.135
  • O.O.O=CO (3)
loss_92.0150 0.060
  • O=CO.O=CO (8)
  • O.O=COCO (2)
  • C.O.O.O=CO (1)
loss_110.0550 0.041
loss_54.0350 0.027
  • O.O.O (2)
loss_194.1550 0.026
loss_120.0450 0.026
  • CCC(=O)O.O=CO (3)
fragment_243.0950 0.024
fragment_81.0650 0.022
  • CCCCCC (2)
fragment_285.1150 0.018
loss_180.1350 0.016
fragment_291.2250 0.011
loss_148.1450 0.009
  • CCCCCCCC.O.O (2)
  • CCCCC(C)(C)C.O.O (1)
loss_46.0050 0.008
  • O=CO (13)
  • CO.O (1)
fragment_179.1050 0.008
  • CCCCCC1OCC(C)C1C=O (3)
loss_152.1050 0.006
fragment_79.0550 0.005
fragment_259.1350 0.005
  • ccOC(=O)c1ccccc1CC(=O)CCCCC (1)
fragment_261.1050 0.004
fragment_105.0750 0.003
  • CCc1ccccc1 (1)
fragment_273.2150 0.003
fragment_205.1950 0.003
loss_122.0650 0.003
fragment_119.0850 0.002
loss_166.1250 0.002
fragment_91.0550 0.002
  • Cc1ccccc1 (2)
fragment_193.1250 0.001
  • CCCCCCC1OC(=O)C(C)C1C (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 29 100 100 0
Organooxygen compound 28 96.6 95.7 0.8
Carbonyl group 14 48.3 20 28.3
Alcohol 11 37.9 15.8 22.1
Oxacycle 9 31.0 18.7 12.4
Carboxylic acid ester 3 10.3 3.5 6.9
1-hydroxy-2-unsubstituted benzenoid 3 10.3 3.5 6.9
Secondary alcohol 2 6.9 7.7 0.8
Organoheterocyclic compound 2 6.9 15.0 8.1
Phenol 2 6.9 1.2 5.7
Aliphatic homopolycyclic compound 2 6.9 0.8 6.1
Benzenoid 1 3.4 22.0 18.6
1-hydroxy-4-unsubstituted benzenoid 1 3.4 1.7 1.7

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
LDB_525_Confluentic acid 523.2308 522.2235 None 0.815 0.047
LDB_160_Roccellaric acid 327.2535 326.2462 None 0.433 0.828
LDB_428_Nephromopsic acid 327.2535 326.2462 None 0.311 0.807
LDB_619_Murolic acid 369.2641 368.2568 None 0.307 0.596
LDB_457_Neodihydroprotolichesterinic acid 327.2535 326.2462 None 0.288 0.782
LDB_501_Dihydromuronic acid 369.2641 368.2568 None 0.287 0.474
LDB_494_Isomurolic acid 369.2641 368.2568 None 0.257 0.727
LDB_154_Constictic acid 403.0665 402.0592 None 0.257 0.573
LDB_617_Neodihydroprotolichesterinic acid 327.2535 326.2462 None 0.249 0.772
LDB_167_Salazinic acid 389.0509 388.0436 None 0.238 0.551
LDB_632_Dihydropertusaric 369.2641 368.2568 None 0.236 0.727
LDB_318_Acaranoic acid 299.2222 298.2149 None 0.235 0.668
LDB_640_Nephromopsic acid 327.2535 326.2462 None 0.226 0.755
LDB_310_Nephrosteranic acid 299.2222 298.2149 None 0.225 0.697
LDB_708_Roccellaric acid 327.2535 326.2462 None 0.224 0.765
LDB_569_Acaranoic acid 299.2222 298.2149 None 0.199 0.689
LDB_437_Dihydropertusaric 369.2641 368.2568 None 0.184 0.702
LDB_693_Nephrosteranic acid 299.2222 298.2149 None 0.178 0.643
LDB_440_Dihydromuronic acid 369.2641 368.2568 None 0.166 0.739
LDB_412_allo-Protolichesterinic acid 325.2379 324.2306 None 0.152 0.713
LDB_714_Protolichesterinic acid 325.2379 324.2306 None 0.145 0.688
LDB_484_allo-Protolichesterinic acid 325.2379 324.2306 None 0.130 0.676
LDB_680_Divaric acid 197.0814 196.0741 None 0.121 0.621
LDB_546_Lichesterinic acid 325.2379 324.2306 None 0.102 0.609
LDB_123_Muronic acid 367.2484 366.2411 None 0.087 0.421
LDB_352_Divaric acid 197.0814 196.0741 None 0.082 0.631
LDB_598_Rugulosin 543.1291 542.1218 None 0.076 0.667
LDB_345_Pertusaric acid 367.2484 366.2411 None 0.070 0.386
LDB_237_Lichesterinic acid 325.2379 324.2306 None 0.059 0.562

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.