Mass2Motif: motif_28

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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: 12 spectra, 2 molecules, 2 classes: 50.0% Diphenylethers, 50.0% Depsidones

Short Annotation: 12 spectra, 2 molecules, 2 classes: 50.0% Diphenylethers, 50.0% Depsidones

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 0.9517509346752488. 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_397.1650 0.193
  • CCCCCc1cc(O)cc2OC(=O)c3c(cc(O)cc3C(=O)CCCC)Oc12 (8)
  • CCCCCc1cc(O)cc(O)c1Oc1cccc2c1C(=O)OC2(O)CCCC (4)
fragment_457.1850 0.178
  • CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2 (6)
  • CCCCCc1c(Oc2cc(cc3c2C(=O)OC3CCCC)OC)c(O)cc(O)c1C(=O)O (4)
fragment_421.1650 0.070
  • CCCCCc1c(C=O)ccc2OC(=O)c3c(cc(cc3C(=O)CCCC)OC)Oc21 (4)
fragment_413.1950 0.056
  • CCCCCc1cc(O)cc2OC(=O)c3c(cc(cc3C(=O)CCCC)OC)Oc12 (4)
  • CCCCCc1cc(O)cc(O)c1Oc1cc(cc2c1C(=O)OC2CCCC)OC (3)
fragment_371.1850 0.039
  • CCCCCc1c(cccc1C(=O)O)Oc1cc(cc(c1)C(=O)CC)OC (6)
  • CCCCCc1cccc(O)c1Oc1cc(cc2c1C(=O)OC2CC)OC (4)
loss_36.0250 0.038
  • O.O (1)
fragment_439.1750 0.031
  • CCCCCc1c(ccc2OC(=O)c3c(cc(cc3C(=O)CCCC)OC)Oc21)C(=O)O (6)
  • CCCCCc1c(ccc(O)c1C(=O)O)Oc1cc(cc2c1C(=O)OC2CCCC)OC (3)
loss_95.0550 0.023
fragment_357.1350 0.019
  • CCCCCc1c(ccc(O)c1Oc1cc(ccc1C=O)OC)C(=O)O (3)
  • CCCCCc1c(ccc2OC(=O)c3ccc(cc3Oc21)OC)C(=O)O (3)
loss_17.0050 0.017
  • O (1)
fragment_455.1650 0.015
fragment_398.1650 0.015
fragment_369.0950 0.015
  • CCCCC(=O)c1cc(cc2Oc3cc(ccc3OC(=O)c21)C(=O)O)OC (4)
fragment_422.1650 0.014
loss_35.0150 0.014
fragment_287.1250 0.014
  • cc(ccOc1cccc(C(=O)O)c1CCCCC)OC (10)
fragment_379.1550 0.013
  • CCCCCc1cc(O)cc2OC(=O)c3c(cccc3C(=O)CCCC)Oc12 (4)
fragment_440.1850 0.012
  • CCCCCc1c(ccc2OC(=O)c3c(cc(cc3C(=O)CCCC)OC)Oc21)C(=O)O (1)
fragment_85.0650 0.009
  • CCCCCO (4)
  • CCCCC=O (4)
fragment_356.1250 0.009
  • CCCCCc1c(ccc(O)c1Oc1cc(ccc1C=O)OC)C(=O)O (3)
  • CCCCCc1c(ccc2OC(=O)c3ccc(cc3Oc21)OC)C(=O)O (2)
loss_89.9950 0.009
fragment_57.0750 0.008
  • CCCC (5)
loss_76.0150 0.008
loss_79.0250 0.008
fragment_395.1850 0.007
  • CCCCCc1cccc(O)c1Oc1cc(cc2c1C(=O)OC2CCCC)OC (2)
  • CCCCCc1cccc2OC(=O)c3c(cc(cc3C(=O)CCCC)OC)Oc12 (2)
fragment_137.0250 0.006
  • O=Cc1ccc(O)cc1O (4)
  • O=C(O)c1ccccc1O (3)
loss_121.0350 0.006
fragment_475.1950 0.006
  • CCCCCc1c(Oc2cc(OC)cc3c2C(=O)OC3(O)CCCC)c(O)cc(O)c1C(=O)O (3)
fragment_269.1150 0.006
loss_118.0250 0.005
loss_59.0150 0.005
fragment_343.1850 0.005
  • cc(cCCCCC)Oc1cc(cc2c1C(=O)OC2CCCC)OC (3)
loss_61.0150 0.005
loss_106.0250 0.005
fragment_343.1950 0.005
  • cc1OC(=O)c2c(cccc2C(=O)CCCC)Oc1cCCCCC (4)
fragment_235.0950 0.005
  • CCCCC1(O)OC(=O)c2ccc(cc21)OC (4)
  • CCCCC(=O)c1cc(cc(O)c1C=O)OC (3)
loss_132.0750 0.004
loss_88.0850 0.004
  • CCCCC.O (1)
fragment_411.1750 0.004
  • CCCCCc1cc(O)cc2OC(=O)c3c(cc(cc3C(=O)CCCC)OC)Oc12 (1)
loss_135.0950 0.003
fragment_201.0950 0.003
  • CCCCC(=O)c1cc(ccc1C)OC (4)
  • CCCCC1OCc2ccc(cc21)OC (1)
fragment_393.1650 0.003
loss_97.0350 0.003
loss_136.0950 0.002
loss_106.0950 0.002
  • CCCC.CO.O (1)
fragment_351.0850 0.002
  • CCCCC(=O)c1cccc2Oc3c(ccc(C(=O)O)c3C)OC(=O)c21 (1)
loss_133.0850 0.002
loss_64.0150 0.002
loss_188.0650 0.002
  • CCCCC1(O)ccC(=O)O1.O.O (1)
fragment_343.1150 0.002
fragment_309.1050 0.002
loss_148.0750 0.002
loss_146.0550 0.002
fragment_255.0750 0.002
loss_149.0350 0.002
loss_132.0050 0.001
loss_117.0750 0.001
fragment_177.0950 0.001
  • CCCCCc1cc(O)cc(O)c1 (4)
fragment_91.9650 0.001
fragment_293.1150 0.001
  • CCCCCc1cccc2OCc3ccc(cc3Oc12)OC (1)
loss_94.0250 0.001
fragment_311.1350 0.001
fragment_227.0650 0.001
  • ccOc1cccc(C(=O)O)c1CCCCC (1)
fragment_341.1750 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 12 100 100 0
Organooxygen compound 12 100 95.7 4.3
Alcohol 8 66.7 15.8 50.8
Oxacycle 8 66.7 18.7 48.0
Oxane 6 50 2.7 47.3
Secondary alcohol 6 50 7.7 42.3
Organoheterocyclic compound 4 33.3 15.0 18.3
Acetal 4 33.3 1.7 31.6
Glycosyl compound 4 33.3 1.5 31.9
O-glycosyl compound 3 25 1.3 23.7
Polyol 3 25 3.0 22.0
Primary alcohol 2 16.7 0.9 15.7
Carbonyl group 1 8.3 20 11.7
Benzenoid 1 8.3 22.0 13.7
1-hydroxy-2-unsubstituted benzenoid 1 8.3 3.5 4.8
Organic nitrogen compound 1 8.3 18.5 10.2
Organopnictogen compound 1 8.3 14.1 5.8
Organonitrogen compound 1 8.3 18.9 10.6

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_199_Lobariolcarboxylic acid (Lobarin) 966.4123 965.4050 None 1.000 0.587
LDB_448_Lobariolcarboxylic acid (Lobarin) 949.3858 948.3785 None 0.997 0.583
LDB_227_Lobaric acid 930.3912 929.3839 None 0.985 0.590
LDB_421_Lobariolcarboxylic acid (Lobarin) 492.2234 491.2161 None 0.855 0.641
LDB_623_Lobaric acid 457.1862 456.1789 None 0.819 0.438
LDB_740_Lobaric acid 503.1917 502.1844 None 0.733 0.563
LDB_307_Lobaric acid 489.2125 488.2052 None 0.648 0.593
LDB_303_Lobaric acid 457.1862 456.1789 None 0.644 0.438
LDB_624_Lobaric acid 489.2125 488.2052 None 0.599 0.608
LDB_504_Lobaric acid 474.2128 473.2055 None 0.560 0.522
LDB_222_Lobaric acid 474.2128 473.2055 None 0.519 0.601
LDB_452_Lobariolcarboxylic acid (Lobarin) 475.1968 474.1895 None 0.275 0.493

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.