Mass2Motif: motif_85

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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: 6 spectra, 1 molecule, 1 class: 100.0% Dibenzofuranes

Short Annotation: 6 spectra, 1 molecule, 1 class: 100.0% Dibenzofuranes

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 0.9232002666718555. 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_313.1050 0.163
  • COC(=O)c1c(cc2oc3cc(C)cc(OC)c3c2c1C)OC (5)
fragment_298.0850 0.118
  • COc1cc(C)c2c(c1)oc1c(C(=O)O)c(C)cc(OC)c12 (5)
fragment_283.0650 0.112
  • COc1cc(C)c2c(c1)oc1c(C(=O)O)c(C)cc(O)c12 (4)
loss_74.0350 0.069
  • C.COC=O (1)
fragment_315.0550 0.040
  • Cc1cc(O)c2c(oc3cc(O)c(C(=O)O)c(C)c32)c1C(=O)O (4)
loss_89.9950 0.038
fragment_251.0350 0.037
  • Cc1ccc2c(oc3cc(O)cc(C)c32)c1C(=O)O (3)
fragment_283.0550 0.032
loss_120.0450 0.030
fragment_397.0950 0.028
loss_43.9850 0.021
  • O=CO (2)
fragment_255.0650 0.019
  • Cc1ccc2c(oc3cc(O)cc(C)c32)c1C(=O)O (1)
loss_106.0650 0.015
  • C.CO.COC=O (1)
fragment_321.0750 0.012
loss_88.0550 0.012
loss_105.0150 0.011
fragment_224.0550 0.011
loss_133.0450 0.011
fragment_281.0850 0.011
  • COC(=O)c1c(cc2oc3cc(C)ccc3c2c1C)OC (1)
loss_162.0550 0.010
fragment_195.0450 0.010
fragment_315.0850 0.009
  • cc(C)c(C(=O)O)c1cc2c(C)c(C(=O)OC)c(cc2o1)OC (3)
fragment_357.0950 0.008
  • COC(=O)c1c(OC)cc2oc3c(C(=O)O)c(C)cc(OC)c3c2c1C (2)
fragment_299.0850 0.008
loss_58.0150 0.008
loss_102.0350 0.008
  • C.CO.COC=O (1)
loss_73.0350 0.008
fragment_284.0650 0.008
loss_42.0450 0.006
  • C.C.C (1)
fragment_365.0650 0.006
fragment_441.0850 0.006
loss_88.0150 0.004
fragment_271.0650 0.003
  • Cc1cc(O)c2c(oc3cc(O)cc(C)c32)c1C(=O)O (2)
loss_160.0350 0.003
  • CO.COccC(=O)OC.O (1)
fragment_196.0650 0.003
loss_161.0350 0.003
loss_42.0050 0.002
loss_132.0450 0.002
loss_152.0650 0.002
fragment_91.9750 0.002
loss_133.8450 0.001
fragment_603.3350 0.001
fragment_224.2350 0.001
fragment_81.5450 0.001
fragment_567.7850 0.001
loss_169.3950 0.001
fragment_54.8750 0.001
fragment_101.3750 0.001
fragment_78.7450 0.001
fragment_135.6850 0.001
fragment_197.0550 0.001
fragment_111.0150 0.001
fragment_212.7550 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 6 100 100 0
Organooxygen compound 6 100 91.8 8.2
Benzenoid 5 83.3 27.2 56.1
Alcohol 2 33.3 12.0 21.3
Carbonyl group 2 33.3 20.5 12.9
Organoheterocyclic compound 2 33.3 14.6 18.8
Secondary alcohol 1 16.7 6.1 10.5
Oxacycle 1 16.7 13.8 2.8
Aromatic heteropolycyclic compound 1 16.7 15.4 1.2
Azacycle 1 16.7 14.0 2.7
Organic nitrogen compound 1 16.7 31.7 15.1
Organonitrogen compound 1 16.7 30.9 14.2

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_39_Schizopeltic acid 737.1846 738.1918 None 1.000 0.511
LDB_20_Schizopeltic acid 715.2027 716.2100 None 1.000 0.490
LDB_122_Schizopeltic acid 403.1029 404.1102 None 0.982 0.592
LDB_256_Schizopeltic acid 357.0974 358.1047 None 0.936 0.619
LDB_636_Schizopeltic acid 357.0953 358.1026 None 0.849 0.565
LDB_462_Schizopeltic acid 357.0974 358.1047 None 0.384 0.382

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.