Mass2Motif: motif_83

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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: 11 spectra, 6 molecules, 2 classes: 83.3% Depsidones, 16.7% Depsones

Short Annotation: 11 spectra, 6 molecules, 2 classes: 83.3% Depsidones, 16.7% Depsones

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 0.9638002643251211. 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_103.0050 0.159
  • CC.O.O.O=CO (5)
  • CO.O.cC(=O)O (2)
loss_174.0850 0.081
  • CC.CCCCC=O.O.O=CO (1)
  • CCCCCccC(=O)O.O.O (1)
fragment_397.2050 0.059
  • CCCCCC1=CC(=O)C=C(OC)C12C(=O)Oc1cc(O)cc(CCCCC)c12 (1)
loss_160.0750 0.049
  • CCCCC.CO.O.O=CO (2)
  • CCCCC=O.CO.O=CO (1)
fragment_338.1850 0.039
  • CCCCCC1=CCC=C(OC)C12C(=O)Oc1cccc(CCC)c12 (2)
loss_146.0550 0.038
  • CCCC.CO.O.O=CO (3)
  • CCCCC=O.O.O=CO (1)
fragment_267.1050 0.036
loss_159.0650 0.035
  • CCCCC=O.CO.O=CO (1)
fragment_240.0750 0.028
  • ccc1OC(=O)c2c(C)ccc(C)c2Oc1cC (2)
fragment_282.1250 0.028
loss_85.9950 0.026
  • CC.O.O=CO (2)
fragment_281.1250 0.024
fragment_338.1950 0.020
fragment_353.2150 0.017
  • CCCCCC1=CC(=O)C=C(OC)C1c1ccc(O)cc1CCCCC (1)
fragment_295.1350 0.017
fragment_355.1950 0.017
fragment_133.1050 0.016
loss_157.0850 0.015
  • CC.CCCCC=O.O=CO (1)
loss_101.9950 0.015
  • CC=O.O.O=CO (1)
fragment_284.1150 0.013
loss_101.0250 0.013
  • CCC.O.O=CO (2)
  • cc(O)cC(=O)O (1)
loss_158.0950 0.012
  • CCCCCC=CC=O.O.O (1)
  • CC.CCCCC.O.O=CO (1)
loss_173.0550 0.011
fragment_268.1350 0.011
fragment_339.1950 0.010
  • C=C(CCCCC)C1(COC)C(=O)Oc2cccc(CCCCC)c21 (1)
fragment_197.0650 0.010
fragment_382.1850 0.010
fragment_283.1050 0.010
fragment_340.1650 0.010
  • CCCCCc1cc(cc2Oc3c(cc(O)cc3OCc12)CC)OC (1)
loss_146.0150 0.009
loss_198.0850 0.007
  • CCCCCcc(cO)C(=O)O.CO (1)
fragment_243.1050 0.007
  • cc1cOc2cccc(CCCCC)c2C(=O)O1 (1)
fragment_281.1150 0.007
  • CCCCCC1=CC(=O)C=CC12C(=O)Oc1ccccc12 (1)
loss_102.8550 0.007
fragment_338.3350 0.007
loss_87.9850 0.007
fragment_218.0950 0.007
  • CCCCCC1=CC(=O)C=C(OC)C1C=O (1)
fragment_205.0950 0.006
loss_173.0750 0.005
fragment_268.1150 0.005
fragment_210.0450 0.004
loss_132.0050 0.004
fragment_211.0750 0.004
fragment_232.1150 0.004
fragment_255.0950 0.004
fragment_179.1150 0.003
fragment_191.1150 0.003
loss_146.0250 0.003
fragment_382.1750 0.003
  • CCCCCC1=CC(=O)C=C(O)C12C(=O)Oc1cc(O)cc(CCCCC)c12 (1)
loss_86.0050 0.002
  • O=C(O)ccO (1)
fragment_257.0850 0.002
  • cc1OC(=O)c2c(C)cc(OC)c(C)c2Oc1cC (2)
fragment_216.0750 0.002
  • CccOc1c(C)c(cc(C)c1C=O)OC (1)
loss_127.0050 0.002
  • O=C(O)cc(O)ccO (1)
fragment_164.0850 0.002
  • CCCCCC=CC(=O)C=CO (1)
fragment_541.1250 0.002
fragment_299.0950 0.002
  • COc1cc(C)c2C(=O)Oc3cc(O)cc(C)c3Oc2c1C (2)
  • CCCc1cc(O)cc2OC(=O)c3ccc(cc3Oc12)OC (1)
loss_142.0250 0.002
fragment_242.0550 0.002
  • Ccc1cOC(=O)c2c(C)cc(OC)c(C)c2O1 (1)
loss_145.0150 0.002
fragment_198.0650 0.002
fragment_122.0450 0.001
fragment_205.0850 0.001
  • CCCCCc1cccc(O)c1C(=O)O (1)
fragment_134.0850 0.001
fragment_173.0550 0.001
loss_170.0150 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 11 100 100 0
Organooxygen compound 11 100 91.8 8.2
Benzenoid 7 63.6 27.2 36.4
Alcohol 5 45.5 12.0 33.4
Organoheterocyclic compound 5 45.5 14.6 30.9
Oxacycle 5 45.5 13.8 31.6
Organic nitrogen compound 5 45.5 31.7 13.7
Secondary alcohol 4 36.4 6.1 30.2
Organonitrogen compound 4 36.4 30.9 5.5
Aromatic heteropolycyclic compound 3 27.3 15.4 11.8
Carbonyl group 2 18.2 20.5 2.3
Azacycle 2 18.2 14.0 4.2
Organopnictogen compound 1 9.1 24.8 15.7

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_632_Notatic acid 343.0789 344.0861 None 0.921 0.276
LDB_418_Colensoic acid 441.1913 442.1986 None 0.909 0.723
LDB_575_Picrolichenic acid 441.1913 442.1986 None 0.870 0.620
LDB_67_Picrolichenic acid 441.1913 442.1986 None 0.794 0.535
LDB_191_Notatic acid 343.0818 344.0891 None 0.527 0.183
LDB_125_Lobaric acid 455.1706 456.1779 None 0.374 0.431
LDB_799_Picrolichenic acid 441.1870 442.1943 None 0.302 0.419
LDB_646_Lobaric acid 455.1654 456.1727 None 0.261 0.353
LDB_229_3-Hydroxycolensoic acid 457.1862 458.1935 None 0.150 0.213
LDB_107_3-Methoxycolensoic acid 471.2019 472.2092 None 0.089 0.223
LDB_669_3-Methoxycolensoic acid 471.1962 472.2035 None 0.082 0.250

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.