Mass2Motif: motif_28

Return to experiment 200421_LDB_NEG_07

Mass2Motif Annotation

The following are the full annotation and the short annotation (used for network visualisation) assigned to this Mass2Motif.

Annotation: 10 spectra, 3 molecules, 3 classes: 33.3% Cleavage Products of Depsides and Depsidones, 33.3% Depsidones, 33.3% Depsides (Didepsides)

Short Annotation: 10 spectra, 3 molecules, 3 classes: 33.3% Cleavage Products of Depsides and Depsidones, 33.3% Depsidones, 33.3% Depsides (Didepsides)

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 0.9321913556303568. 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_425.1950 0.128
  • CCCCCC(=O)Cc1cc(O)cc2Oc3c(cc(O)cc3OC(=O)c12)CCCCC (6)
fragment_381.2050 0.101
  • CCCCCC(=O)Cc1cc(O)cc(c1)Oc1ccc(O)cc1CCCCC (6)
fragment_383.1850 0.097
  • CCCCCC(=O)Cc1cc(O)cc(c1)Oc1cccc(C(=O)O)c1CCC (6)
fragment_283.1350 0.045
fragment_407.1850 0.042
  • CCCCCC(=O)Cc1cccc2Oc3c(cc(O)cc3OC(=O)c12)CCCCC (3)
fragment_109.0650 0.040
loss_85.9950 0.037
fragment_469.1850 0.034
  • CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2 (4)
fragment_324.1350 0.024
  • CCCCCc1c(ccc2OCc3c(C)cccc3Oc21)C(=O)O (3)
loss_94.0250 0.022
fragment_107.0850 0.021
loss_42.0050 0.020
fragment_247.0950 0.019
  • CCCCCC(=O)Cc1cc(O)ccc1C(=O)O (6)
loss_196.0750 0.019
  • COC(=O)c1c(C)cc(O)c(C)c1O (1)
fragment_285.1150 0.017
  • cc1cOc2cccc(CC(=O)CCCCC)c2C(=O)O1 (6)
loss_84.9950 0.017
  • O=C(O)ccO (1)
loss_186.0550 0.016
fragment_451.1750 0.015
  • CCCCCC(=O)Cc1cc(O)cc2Oc3c(ccc(C(=O)O)c3CCCCC)OC(=O)c12 (3)
loss_145.0450 0.015
  • CCCCCC=O.O.O.O (1)
fragment_357.2050 0.015
  • CCCCCcc1cOC(=O)c2c(cc(O)cc2O1)CCCCCCC (5)
fragment_226.0650 0.011
  • CCCCCCCc1cccc(O)c1C(=O)O (3)
fragment_382.2050 0.010
fragment_483.2050 0.009
fragment_133.1050 0.009
loss_184.0750 0.009
  • CCCCCcc(cO)C(=O)O.O (2)
loss_18.0150 0.008
  • O (1)
fragment_384.1850 0.008
fragment_259.1350 0.008
  • ccOC(=O)c1ccccc1CC(=O)CCCCC (4)
fragment_149.0250 0.007
  • Cc1cc(O)cc(O)c1C=O (4)
fragment_282.1250 0.007
  • CCCCCc1cccc2OCc3ccc(O)cc3Oc12 (3)
fragment_310.1250 0.007
  • CCCCCc1cccc2OC(=O)c3c(C)cc(O)cc3Oc12 (3)
loss_111.9750 0.007
  • O.cc(O)cC(=O)O (1)
loss_159.0650 0.006
  • CCCCCC=O.O.O=CO (1)
loss_186.0450 0.006
fragment_627.2650 0.005
loss_187.0550 0.004
loss_147.1050 0.003
fragment_327.1250 0.003
  • CCCCCc1cc(O)cc2OC(=O)c3c(C)cc(O)cc3Oc12 (2)
loss_174.0850 0.003
fragment_81.0350 0.003
  • CCCC(C)=O (1)
loss_70.0350 0.003
loss_178.0250 0.003
  • Cc1cc(O)c(C=O)c(O)c1C=O (1)
loss_144.0050 0.003
fragment_225.0550 0.003
  • ccOc1cccc(C(=O)O)c1CCCCC (1)
fragment_178.5250 0.002
loss_194.5750 0.002
fragment_310.1150 0.002
fragment_211.0450 0.002
  • CCCCC(=O)Cc1cccc(O)c1C=O (1)
loss_50.0350 0.002
fragment_380.2050 0.002
  • CCCCCC(=O)Cc1cc(O)cc(c1)Oc1ccc(O)cc1CCCCC (1)
loss_88.9850 0.002
  • O=CO.O=CO (1)
loss_18.0050 0.002
fragment_284.1250 0.002
loss_184.0650 0.002
loss_185.0550 0.002
fragment_354.1150 0.002
  • CCCCCc1c2Oc3cccc(C)c3C(=O)Oc2cc(O)c1C(=O)O (1)
fragment_628.2650 0.002
fragment_737.3250 0.002
fragment_91.9850 0.002
fragment_123.0450 0.002
  • Cc1cc(O)cc(O)c1 (1)
fragment_354.1050 0.002
  • CCCCCc1c2Oc3cccc(C)c3C(=O)Oc2cc(O)c1C(=O)O (1)
loss_61.9950 0.001
fragment_91.9750 0.001
fragment_107.1950 0.001
fragment_118.5050 0.001
fragment_246.0950 0.001
  • CCCCCC(=O)Cc1cc(O)ccc1C(=O)O (1)
fragment_405.1650 0.001
  • CCCCCC(=O)Cc1cccc2Oc3c(cc(O)cc3OC(=O)c12)CCCCC (1)
fragment_83.1650 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 10 100 100 0
Organooxygen compound 10 100 91.8 8.2
Organic nitrogen compound 6 60 31.7 28.3
Organonitrogen compound 6 60 30.9 29.1
Organoheterocyclic compound 5 50 14.6 35.4
Organopnictogen compound 5 50 24.8 25.2
Benzenoid 4 40 27.2 12.8
Carbonyl group 3 30 20.5 9.5
Azacycle 3 30 14.0 16.0
Alcohol 2 20 12.0 8.0
Aromatic heteropolycyclic compound 2 20 15.4 4.6
Amine 1 10 1.8 8.2
Carboxamide group 1 10 1.5 8.5

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_154_Physodic acid 961.3623 962.3696 None 1.000 0.591
LDB_182_Physodic acid 939.3803 940.3876 None 1.000 0.581
LDB_344_Physodic acid 469.1862 470.1935 None 0.839 0.643
LDB_507_Divarinol 151.0759 152.0832 None 0.797 0.096
LDB_816_Physodic acid 469.1810 470.1882 None 0.737 0.587
LDB_43_Physodic acid 501.2125 502.2198 None 0.735 0.575
LDB_423_Physodic acid 501.2125 502.2198 None 0.697 0.601
LDB_680_Atranorin 373.0940 374.1012 None 0.487 0.025
LDB_527_Physodic acid 469.1862 470.1935 None 0.346 0.531
LDB_614_Divarinol 151.0763 152.0836 None 0.228 0.040

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.