Mass2Motif: motif_67

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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: 7 spectra, 4 molecules, 3 classes: 50.0% Quinones, 25.0% Naphthopyranes, 25.0% Xanthones and bis-Xanthones

Short Annotation: 7 spectra, 4 molecules, 3 classes: 50.0% Quinones, 25.0% Naphthopyranes, 25.0% Xanthones and bis-Xanthones

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 0.9597409585625061. 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_270.0150 0.088
  • O=C1c2cc(O)cc(O)c2C(=O)c2c(O)cc(O)cc21 (5)
fragment_325.0350 0.078
  • COc1cc(O)c2C(=O)c3c(cc(O)c(C(C)=O)c3O)C(=O)c2c1 (1)
loss_43.0150 0.033
  • CC=O (2)
  • CC.O (1)
loss_72.0050 0.032
fragment_242.0250 0.031
  • O=C(c1ccc(O)cc1O)c1ccc(O)cc1O (1)
  • cc1C(=O)c2cc(cc(O)c2C(=O)c1cO)OC (1)
loss_71.0150 0.030
  • C=O.CC=O (1)
loss_44.0150 0.028
loss_58.0650 0.026
fragment_201.0250 0.026
loss_58.0750 0.026
  • CCCC (1)
loss_58.0850 0.026
loss_113.0950 0.025
  • C.CCCCCC=O (2)
fragment_269.0250 0.022
fragment_285.0450 0.022
  • CC(=O)c1c(O)cc(cc1O)C(=O)c1cc(O)cc(O)c1 (2)
loss_113.0850 0.021
fragment_214.0250 0.021
loss_27.9950 0.020
  • C=O (2)
loss_99.0050 0.017
fragment_197.0250 0.016
loss_116.0050 0.016
fragment_213.0250 0.016
loss_100.0050 0.016
fragment_248.9550 0.013
loss_134.1450 0.013
loss_43.9650 0.013
fragment_229.0650 0.013
loss_143.2750 0.012
fragment_129.7550 0.012
loss_141.0950 0.012
  • CCCCCC(=O)ccO (1)
loss_128.0050 0.011
fragment_185.0250 0.011
fragment_242.0050 0.010
fragment_169.0350 0.009
loss_144.0050 0.009
fragment_113.0550 0.008
loss_114.9850 0.008
fragment_158.0450 0.008
fragment_340.0950 0.006
  • CCCCc1c(O)cc2C(=O)c3cc(cc(O)c3C(=O)c2c1O)OC (1)
loss_126.9950 0.006
fragment_146.0350 0.006
loss_57.0650 0.006
fragment_326.0350 0.006
loss_62.0750 0.005
fragment_321.0350 0.005
loss_99.0750 0.005
  • CCCCCC=O (1)
fragment_284.0350 0.005
  • COc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 (1)
loss_59.0050 0.005
fragment_322.0750 0.005
loss_61.0250 0.005
fragment_271.0250 0.005
loss_112.0750 0.005
loss_142.0750 0.005
fragment_241.0250 0.005
fragment_154.9850 0.004
fragment_202.0150 0.004
loss_99.0850 0.004
fragment_284.0250 0.004
fragment_113.9750 0.004
fragment_779.9050 0.004
fragment_423.0550 0.004
fragment_141.0350 0.004
loss_171.9950 0.004
fragment_500.1550 0.004
loss_43.0250 0.003
fragment_365.1050 0.003
  • CCCCCC(=O)c1cc2C(=O)c3c(O)cc(cc3C(=O)c2cc1O)OC (1)
loss_85.0950 0.003
fragment_298.0150 0.003
loss_141.0850 0.003
loss_18.0150 0.002
  • O (1)
fragment_312.0250 0.002
loss_71.0850 0.002
loss_86.0750 0.002
fragment_297.0350 0.002
loss_183.9950 0.002
fragment_129.0350 0.002
loss_154.8650 0.001
fragment_118.1650 0.001
fragment_311.0250 0.001
  • COc1cc(O)c2C(=O)c3c(cc(O)c(C=O)c3O)C(=O)c2c1 (1)
loss_72.0950 0.001
  • CCCCC (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 7 100 100 0
Organooxygen compound 7 100 91.8 8.2
Organic nitrogen compound 4 57.1 31.7 25.4
Organopnictogen compound 4 57.1 24.8 32.4
Organonitrogen compound 4 57.1 30.9 26.3
Organoheterocyclic compound 2 28.6 14.6 14.0
Oxacycle 2 28.6 13.8 14.7
Benzenoid 2 28.6 27.2 1.4
Aromatic heteropolycyclic compound 2 28.6 15.4 13.1
Azacycle 2 28.6 14.0 14.6
Heteroaromatic compound 1 14.3 5.3 9.0

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_555_Haematommone 313.0348 314.0421 None 1.000 0.428
LDB_742_Solorinic acid 383.1009 384.1081 None 1.000 0.341
LDB_601_Simonyellin 273.0300 274.0373 None 1.000 0.199
LDB_277_Solorinic acid 383.1131 384.1204 None 1.000 0.326
LDB_391_Solorinic acid 383.1131 384.1204 None 0.990 0.300
LDB_98_Haematommone 313.0348 314.0421 None 0.136 0.100
LDB_735_"N_1,6-Dihydroxy-3,8-dimethylxanthone" 255.0589 256.0662 None 0.121 0.080

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.