Mass2Motif: motif_73

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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: 10 spectra, 6 molecules, 4 classes: 50.0% Quinones, 16.7% Cleavage Products of Depsides and Depsidones, 16.7% N-Containing Compounds, 16.7% Depsidones

Short Annotation: 10 spectra, 6 molecules, 4 classes: 50.0% Quinones, 16.7% Cleavage Products of Depsides and Depsidones, 16.7% N-Containing Compounds, 16.7% 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 0.9516767350298877. 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_179.1050 0.065
  • CCCCCc1cc(O)cc(O)c1 (1)
fragment_469.0950 0.058
  • cc(O)c(cC(=O)c1cc(C)cc(O)c1)-c1c(O)cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c21 (2)
  • cc(C)c(cC(=O)c1cc(O)cc(O)c1)-c1c(O)cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c21 (1)
loss_67.9850 0.058
  • O=CccO (2)
fragment_451.0850 0.048
  • Cc1ccc2C(=O)c3c(O)cc(O)c(-cc4cC(=O)c5c(O)cc(C)cc5C4=O)c3C(=O)c2c1 (2)
  • cc1cC(=O)c2c(O)cc(C)c(c2C1=O)-c1c(O)ccc2C(=O)c3c(O)cc(C)cc3C(=O)c21 (1)
loss_85.9950 0.047
  • O.OcccO (2)
fragment_309.0450 0.044
  • Cc1cc(O)c2C(=O)c3c(O)cc(O)c(-ccO)c3C(=O)c2c1 (1)
fragment_201.0550 0.037
  • Cc1cc(O)c2Cc(cO)cC(=O)c2c1 (1)
loss_18.0050 0.036
  • O (2)
fragment_519.0750 0.035
  • Cc1cc(O)c2C(=O)c3c(O)ccc(c3C(=O)c2c1)-c1c(O)cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c21 (2)
fragment_493.0950 0.035
  • Cc1ccc(C(=O)c2cc(ccc2O)-c2c(O)cc(O)c3C(=O)c4c(O)cc(C)cc4C(=O)c32)c(O)c1 (2)
  • Cc1cc(O)cc(c1)C(=O)c1cccc(O)c1-c1c(C)cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c21 (1)
fragment_281.0450 0.027
  • Cc1cc(O)c2C(=O)c3c(O)cc(O)c(-c)c3C(=O)c2c1 (3)
fragment_121.0350 0.022
loss_32.0350 0.022
fragment_371.0650 0.022
loss_134.9950 0.022
fragment_182.0250 0.022
fragment_175.0350 0.018
  • Cc1ccc(C(=O)ccO)c(O)c1 (2)
fragment_468.0850 0.017
  • Cc1cc(O)c2C(=O)cc(c-c3c(O)cc(O)c4C(=O)c5c(O)cc(C)cc5C(=O)c34)C(=O)c2c1 (2)
  • cc1cC(=O)c2c(O)cc(C)c(c2C1=O)-c1c(O)cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c21 (1)
loss_68.9950 0.017
  • OcccO (3)
fragment_274.0050 0.016
fragment_335.0250 0.014
  • O=C1c2c(O)cccc2C(=O)c2c(-cc(O)ccO)c(O)cc(O)c21 (1)
fragment_266.0250 0.010
loss_50.9950 0.010
fragment_475.0850 0.009
  • Cc1ccc2C(=O)c3ccc(O)c(-c4ccc(O)c5C(=O)c6c(O)cccc6C(=O)c45)c3C(=O)c2c1 (1)
loss_61.9950 0.009
  • C.O.O.O (1)
fragment_520.0850 0.009
  • Cc1cc(O)c2C(=O)c3c(O)ccc(c3C(=O)c2c1)-c1c(O)cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c21 (1)
  • Cc1ccc2C(=O)c3c(O)cc(O)c(c3C(=O)c2c1)-c1c(C)cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c21 (1)
loss_17.0050 0.009
  • O (2)
fragment_425.1050 0.009
loss_111.9750 0.009
fragment_137.0950 0.008
  • cc(O)ccCCCCC (1)
fragment_295.0550 0.008
loss_108.0450 0.008
fragment_293.0450 0.008
  • Cc1ccc2C(=O)c3c(O)cc(O)c(-ccO)c3C(=O)c2c1 (1)
  • Cc1ccc2C(=O)c3c(O)cc(O)cc3C(=O)c2c1-ccO (1)
loss_31.0250 0.007
fragment_372.0750 0.007
loss_78.9350 0.007
fragment_238.0850 0.007
fragment_447.0850 0.007
loss_89.9950 0.007
fragment_225.0550 0.006
  • Cc1ccc(C(=O)c2ccccc2O)c(O)c1 (2)
fragment_175.0450 0.006
  • Cc1ccc(C(=O)ccO)c(O)c1 (1)
loss_133.9850 0.004
fragment_183.0350 0.004
fragment_135.1150 0.004
  • cccccCCCCC (2)
fragment_265.0550 0.004
  • Cc1ccc2C(=O)c3c(O)cc(O)c(-c)c3C(=O)c2c1 (2)
loss_152.0350 0.004
fragment_251.0650 0.004
loss_86.0050 0.004
  • O=C(O)ccO (1)
loss_135.0250 0.003
fragment_268.0750 0.003
fragment_210.0350 0.003
loss_106.9850 0.003
fragment_718.2350 0.003
loss_175.0550 0.003
fragment_228.0450 0.003
  • Ccc1cOc2c(C=O)ccc(C)c2C(=O)O1 (1)
fragment_465.1050 0.003
fragment_180.1050 0.003
fragment_402.2750 0.003
fragment_291.0650 0.003
fragment_112.9750 0.003
fragment_103.2850 0.003
loss_190.0450 0.002
fragment_601.1950 0.002
fragment_353.0350 0.002
loss_184.0550 0.002
fragment_979.2650 0.002
fragment_294.0550 0.002
fragment_397.1050 0.002
loss_139.9750 0.002
fragment_296.0550 0.002
loss_107.0350 0.002
fragment_279.0350 0.002
  • Cc1cc(O)c2C(=O)c3c(O)cc(O)c(-c)c3C(=O)c2c1 (1)
fragment_327.0850 0.001
loss_76.0150 0.001
loss_174.0550 0.001
fragment_469.2350 0.001
fragment_371.2350 0.001
loss_31.8650 0.001
fragment_321.0450 0.001
fragment_51.6650 0.001
fragment_58.7650 0.001
fragment_81.0350 0.001
fragment_229.0450 0.001
fragment_50.1050 0.001
loss_101.0550 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
Carbonyl group 4 40 20.5 19.5
Azacycle 3 30 14.0 16.0
Organic nitrogen compound 3 30 31.7 1.7
Organopnictogen compound 3 30 24.8 5.2
Organonitrogen compound 3 30 30.9 0.9
Alcohol 3 30 12.0 18.0
Organoheterocyclic compound 3 30 14.6 15.4
Secondary alcohol 2 20 6.1 13.9
Carboxylic acid ester 1 10 3.3 6.7
Amine 1 10 1.8 8.2
Oxacycle 1 10 13.8 3.8
Benzenoid 1 10 27.2 17.2

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_Isoarthonin 423.2284 424.2357 None 1.000 0.023
LDB_758_Virensic acid 403.0997 404.1070 None 0.976 0.109
LDB_179_Skyrin 537.0822 538.0895 None 0.945 0.559
LDB_425_Skyrin 537.0822 538.0895 None 0.935 0.534
LDB_563_Isoskyrin 537.0822 538.0895 None 0.926 0.481
LDB_668_Fragilin 317.0200 318.0273 None 0.889 0.125
LDB_431_Olivetolcarboxylic acid 223.0970 224.1043 None 0.602 0.164
LDB_79_Olivetolcarboxylic acid 223.0970 224.1043 None 0.585 0.083
LDB_746_Olivetolcarboxylic acid 223.0955 224.1027 None 0.538 0.160
LDB_648_Skyrin 537.0789 538.0861 None 0.247 0.267

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.