Mass2Motif: motif_96

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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: 13 spectra, 3 molecules, 1 class: 100.0% Depsidones

Short Annotation: 13 spectra, 3 molecules, 1 class: 100.0% 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 0.9449326131398338. 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_255.1050 0.155
  • Cc1cc(O)c(C)c(c1)Oc1cc(C)c(O)cc1C (6)
  • COc1cc(C)cc(Oc2ccc(O)cc2C)c1C (3)
fragment_228.0450 0.086
  • Ccc1cOc2c(C=O)ccc(C)c2C(=O)O1 (4)
fragment_240.0750 0.066
  • Ccc1OC(=O)c2c(C)ccc(C)c2Oc1cC (3)
  • ccc1OC(=O)c2c(C)ccc(C)c2Oc1cC (3)
fragment_343.0850 0.057
  • Cc1cc(O)c(C)c2c1C(=O)Oc1c(C)c(O)c(C(=O)O)c(C)c1O2 (3)
  • COc1cc(C)c2c(c1C)Oc1c(cc(O)c(C(=O)O)c1C)OC2=O (2)
fragment_331.0850 0.048
  • COc1cc(C(=O)O)c(Oc2cc(C)cc(O)c2C=O)c(O)c1C (4)
fragment_243.0650 0.043
  • cc(C)c1cOc2c(C)c(O)cc(C)c2C(=O)O1 (6)
  • cc(C)c1cOc2ccc(OC)c(C)c2OC1=O (3)
  • Ccc1cOC(=O)c2c(C)cc(OC)c(C)c2O1 (2)
loss_129.0150 0.043
  • COcccC(=O)O.O (2)
fragment_254.0550 0.036
  • Cc1cccc2Oc3cc(O)cc(C)c3C(=O)Oc12 (4)
loss_25.9750 0.030
  • C=O (2)
fragment_227.1050 0.030
fragment_299.0950 0.029
  • Cc1cc(O)c(C)c2OC(=O)c3c(C)cc(O)c(C)c3Oc12 (5)
  • COc1cc(C)c2C(=O)Oc3cc(O)cc(C)c3Oc2c1C (3)
loss_103.0050 0.029
  • C=O.CO.O=CO (2)
  • O.O=C(O)ccO (1)
  • CO.O.cC(=O)O (1)
fragment_68.9950 0.020
fragment_226.0650 0.018
fragment_119.0450 0.016
  • Cc1ccc(C)c(O)c1 (3)
fragment_313.0750 0.016
  • COc1ccc2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C (4)
fragment_163.0350 0.015
  • Cc1cc(C(=O)O)c(C)cc1O (5)
  • Cc1ccc(C)c(C(=O)O)c1O (2)
loss_130.9950 0.013
fragment_91.0550 0.013
  • Cc1ccccc1 (1)
loss_24.9750 0.012
  • cO (1)
fragment_332.0850 0.012
  • COc(ccC(=O)O)c(C)cOC(=O)c1cc(C=O)c(O)cc1C (1)
loss_115.9750 0.011
fragment_257.0850 0.009
  • cc1OC(=O)c2c(C)cc(OC)c(C)c2Oc1cC (3)
loss_100.0150 0.008
  • CccC(=O)O.O (3)
loss_113.9950 0.008
  • O=CO.O=CccO (1)
fragment_357.0650 0.008
  • COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(C=O)c1O2 (2)
fragment_270.0550 0.007
  • Cc1cc(O)cc2Oc3ccc(O)c(C)c3OC(=O)c12 (3)
fragment_256.1050 0.007
fragment_229.0550 0.006
  • Ccc1cOc2c(C=O)ccc(C)c2C(=O)O1 (1)
loss_128.0150 0.006
  • COcccC(=O)O.O (1)
fragment_353.0650 0.006
fragment_183.1150 0.006
fragment_201.0550 0.005
  • CccOc1c(C)c(O)cc(C)c1C=O (1)
loss_142.0250 0.005
  • Cc(cO)c(O)cC(=O)O (1)
loss_180.0450 0.005
  • Cc1cc(O)c(C)c(C(=O)O)c1O (1)
  • CO.Cc1cccc(O)c1C(=O)O (1)
fragment_137.0550 0.004
  • Cc1cc(O)c(C)c(O)c1 (3)
loss_159.9650 0.004
loss_180.0350 0.004
fragment_135.0450 0.004
  • Cc1ccc(C=O)c(O)c1 (2)
fragment_379.0450 0.004
fragment_231.1050 0.004
  • Ccc1cOCc2c(C)cc(OC)c(C)c2O1 (2)
fragment_197.0650 0.003
fragment_269.0850 0.003
  • COc1ccc(cc1C)Oc1cc(C)cc(O)c1C=O (2)
fragment_137.0650 0.003
  • Cc1cc(O)c(C)c(O)c1 (4)
fragment_285.0750 0.003
  • COc1ccc2Oc3cc(O)cc(C)c3C(=O)Oc2c1C (1)
loss_87.0050 0.003
  • C.C=O.O=CO (1)
fragment_91.9850 0.003
fragment_69.0050 0.003
fragment_149.0550 0.002
  • COc1cc(C)cc(O)c1C (1)
  • Cc1cc(C=O)c(C)cc1O (1)
fragment_211.1150 0.002
fragment_325.0750 0.002
  • Cc1cc(C(=O)O)c(C)c2Oc3c(C)c(O)cc(C)c3C(=O)Oc12 (2)
  • COc1cc(C)c2C(=O)Oc3ccc(C(=O)O)c(C)c3Oc2c1C (2)
fragment_281.0850 0.002
  • Cc1ccc(C)c2Oc3c(C)c(O)cc(C)c3C(=O)Oc12 (2)
fragment_397.0550 0.001
loss_194.0150 0.001
fragment_149.0650 0.001
  • Cc1cc(C=O)c(C)cc1O (1)
  • COc1cc(C)cc(O)c1C (1)
fragment_79.0550 0.001
fragment_335.0550 0.001
fragment_91.9750 0.001
loss_194.0250 0.001
  • Cc1c(O)c(O)c(C)c(C(=O)O)c1O (1)
  • Cc1cc(cc(O)c1C(=O)O)OC=O (1)
fragment_456.9950 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 13 100 100 0
Organooxygen compound 13 100 91.8 8.2
Aromatic heteropolycyclic compound 5 38.5 15.4 23.0
Benzenoid 4 30.8 27.2 3.6
Carbonyl group 3 23.1 20.5 2.6
Azacycle 1 7.7 14.0 6.3
Organic nitrogen compound 1 7.7 31.7 24.0
Organopnictogen compound 1 7.7 24.8 17.1
Organonitrogen compound 1 7.7 30.9 23.2
Organoheterocyclic compound 1 7.7 14.6 6.9

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
LDB_324_Psoromic acid 715.1299 716.1372 None 1.000 0.289
LDB_29_Notatic acid 687.1714 688.1787 None 1.000 0.452
LDB_300_Notatic acid 709.1533 710.1606 None 1.000 0.449
LDB_116_Psoromic acid 737.1119 738.1192 None 1.000 0.301
LDB_273_Hypoprotocetraric acid 709.1533 710.1606 None 1.000 0.444
LDB_250_Hypoprotocetraric acid 687.1714 688.1787 None 1.000 0.439
LDB_171_Psoromic acid 357.0610 358.0683 None 0.966 0.407
LDB_441_Psoromic acid 357.0610 358.0683 None 0.960 0.413
LDB_673_Hypoprotocetraric acid 343.0795 344.0867 None 0.740 0.437
LDB_100_Hypoprotocetraric acid 343.0818 344.0891 None 0.720 0.447
LDB_486_Hypoprotocetraric acid 343.0818 344.0891 None 0.612 0.422
LDB_191_Notatic acid 343.0818 344.0891 None 0.374 0.293
LDB_17_Hypoprotocetraric acid 687.1714 688.1787 None 0.291 0.304

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.