Mass2Motif: motif_19

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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: 8 spectra, 4 molecules, 1 class: 100.0% Xanthones and bis-Xanthones

Short Annotation: 8 spectra, 4 molecules, 1 class: 100.0% 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 0.9720980888291061. 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_561.1350 0.108
  • COC(=O)C12Oc3ccc(-c4ccc5OC6CC(C)CC(=O)C6=C(O)c5c4O)c(O)c3C(O)=C1C(=O)CC(C)C2O (6)
loss_78.0350 0.076
  • COC=O.O (3)
fragment_579.1450 0.063
  • COC(=O)C12Oc3ccc(-c4ccc5OC6C(C(=O)CC(C)C6O)=C(O)c5c4O)c(O)c3C(O)=C1C(=O)CC(C)C2O (6)
fragment_589.1350 0.052
  • COC(=O)C12Oc3ccc(cc3C(O)=C1C(=O)CC(C)C2O)-c1ccc2OC3(C=O)C(C(=O)CC(C)C3O)=C(O)c2c1O (4)
loss_50.0350 0.044
  • CO.O (3)
fragment_183.0650 0.040
  • CC1CC(=O)C(=CO)C(C=O)C1O (5)
loss_60.0250 0.039
  • COC=O (4)
fragment_621.1550 0.037
  • COC(=O)C12CC(C)CC(=O)C1=C(O)c1c(ccc(-c3ccc4OC5(C(=O)OC)C(C(=O)CC(C)C5O)=C(O)c4c3O)c1O)O2 (3)
fragment_501.1150 0.033
  • CC1CC(=O)C2=C(O)c3cc(ccc3OC2C1O)-c1ccc2OC3C(C(=O)CC(C)C3O)=C(O)c2c1O (3)
fragment_193.0450 0.033
  • COC(=O)C1CC(C)CC(=O)C1=CO (4)
fragment_151.0350 0.031
  • CC1CC(=O)C(=CO)CC1O (7)
fragment_377.0650 0.025
  • CC1CC(=O)C2=C(O)c3c(ccc(-c4ccccc4O)c3O)OC2(C=O)C1O (5)
loss_138.0550 0.023
  • COC=O.COC=O.O (3)
fragment_483.1050 0.018
  • CC1CC(=O)C2=C(O)c3c(ccc(-c4ccc5OC6C(C(=O)CC(C)C6O)=C(O)c5c4)c3O)OC2C1 (4)
fragment_639.1650 0.015
  • COC(=O)C12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)CC(C)C(O)C4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)CC(C)C2O (1)
fragment_123.0450 0.015
  • COC(=O)CCC(C)C (7)
loss_156.0650 0.012
  • COC=O.COC=O.O.O (2)
fragment_455.0950 0.012
  • COC(=O)C12Oc3ccc(-c4ccc(O)c(CO)c4O)c(O)c3C(O)=C1C(=O)CC(C)C2O (2)
fragment_571.1250 0.012
  • COC(=O)C12CC(C)CC(=O)C1=C(O)c1c(ccc(-c3ccc4OC5(C=O)CC(C)CC(=O)C5=C(O)c4c3O)c1O)O2 (2)
fragment_455.1050 0.011
loss_110.0550 0.011
fragment_543.1250 0.011
  • CC1CC(=O)C2=C(O)c3c(ccc(-c4ccc5OC6(C=O)CC(C)CC(=O)C6=C(O)c5c4O)c3O)OC2(C=O)C1 (3)
loss_96.0450 0.011
  • CO.CO.O.O (3)
loss_85.0750 0.009
loss_92.0450 0.009
  • CO.COC=O (1)
loss_67.0650 0.009
loss_155.0850 0.008
loss_184.0750 0.008
  • COC(=O)C1CC(=O)CC(C)C1O (1)
loss_35.0450 0.008
fragment_155.0650 0.007
  • CC1CC(=O)C(=CO)CC1O (2)
fragment_638.1650 0.007
  • COC(=O)C12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)CC(C)C(O)C4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)CC(C)C2O (1)
loss_33.0350 0.007
loss_128.0650 0.007
  • CO.COC=O.O.O (1)
fragment_511.1050 0.007
  • CC1CC(=O)C2=C(O)c3c(ccc(-c4ccc5OC6(C=O)CC(C)CC(=O)C6=C(O)c5c4O)c3O)OC2C1 (4)
loss_95.0650 0.007
loss_170.0850 0.006
loss_184.0650 0.006
fragment_640.1650 0.005
loss_31.0350 0.005
fragment_562.1450 0.005
loss_77.0550 0.005
fragment_193.0550 0.005
fragment_621.1650 0.005
  • COC(=O)C12CC(C)CC(=O)C1=C(O)c1c(ccc(-c3ccc4OC5(C(=O)OC)C(C(=O)CC(C)C5O)=C(O)c4c3O)c1O)O2 (1)
fragment_469.0850 0.004
loss_82.0650 0.004
fragment_611.1750 0.004
fragment_653.1750 0.004
fragment_351.0850 0.004
  • CC1CC(=O)C2=C(O)c3c(ccc(-c4ccccc4O)c3O)OC2C1O (4)
loss_109.0550 0.004
fragment_511.0950 0.004
loss_170.0750 0.004
fragment_501.1250 0.003
  • CC1CC(=O)C2=C(O)c3cc(ccc3OC2C1O)-c1ccc2OC3C(C(=O)CC(C)C3O)=C(O)c2c1O (1)
loss_137.0450 0.003
  • COC=O.COC=O.O (2)
fragment_502.1250 0.003
  • CC1CC(=O)C2=C(O)c3cc(ccc3OC2C1O)-c1ccc2OC3C(C(=O)CC(C)C3O)=C(O)c2c1O (2)
fragment_529.1150 0.003
  • CC1CC(=O)C2=C(O)c3c(ccc(-c4ccc5OC6C(C(=O)CC(C)C6O)=C(O)c5c4O)c3O)OC2(C=O)C1 (1)
loss_127.0850 0.003
loss_173.0950 0.003
fragment_211.0550 0.003
  • COC(=O)C1C(=CO)C(=O)CC(C)C1O (2)
loss_138.0650 0.003
fragment_533.1350 0.003
fragment_161.0250 0.003
  • CC1CC(=O)C(=CO)C(C=O)C1 (1)
loss_145.0950 0.003
loss_77.0250 0.003
fragment_562.1350 0.002
loss_68.0450 0.002
loss_156.0550 0.002
fragment_405.0550 0.002
  • CC1CC(=O)C2=C(O)c3c(ccc(-c4cccc(CO)c4O)c3O)OC2(C1)C(=O)O (4)
loss_198.0850 0.002
fragment_473.1150 0.002
fragment_469.0950 0.002
fragment_872.2050 0.002
fragment_194.0450 0.002
fragment_456.0950 0.002
fragment_547.1150 0.001
fragment_155.0750 0.001
  • CC1CC(=O)C(=CO)CC1O (1)
fragment_547.1250 0.001
  • CC1CC(=O)C2=C(O)c3c(ccc(-c4ccc5OC6(C=O)C(C(=O)CC(C)C6O)=C(O)c5c4O)c3O)OC2C1O (1)
fragment_369.0950 0.001
  • CC1CC(=O)C2=C(O)c3c(ccc(-c4ccc(O)cc4O)c3O)OC2C1O (1)
fragment_437.0950 0.001
fragment_459.1150 0.001
fragment_469.1050 0.001
loss_77.0350 0.001
loss_170.0650 0.001
fragment_349.0750 0.001
  • CC1CC(=O)C2=C(O)c3c(ccc(-c4ccccc4O)c3O)OC2C1O (1)
fragment_193.0950 0.001
fragment_843.7350 0.001
fragment_405.0650 0.001
  • CC1CC(=O)C2=C(O)c3c(ccc(-c4cccc(CO)c4O)c3O)OC2(C1)C(=O)O (2)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 8 100 100 0
Organooxygen compound 8 100 95.7 4.3
Organoheterocyclic compound 8 100 15.0 85.0
Oxacycle 7 87.5 18.7 68.8
Carbonyl group 6 75 20 55
Alcohol 6 75 15.8 59.2
Benzenoid 6 75 22.0 53.0
Secondary alcohol 3 37.5 7.7 29.8
Polyol 3 37.5 3.0 34.5
Carboxylic acid ester 2 25 3.5 21.5
Aromatic heteropolycyclic compound 1 12.5 10.3 2.2

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_67_Secalonic acid B 639.1667 638.1594 None 0.982 0.709
LDB_37_Secalonic acid F 639.1672 638.1599 None 0.974 0.730
LDB_742_Secalonic acid A 639.1714 638.1641 None 0.954 0.668
LDB_21_Secalonic acid D 639.1686 638.1613 None 0.952 0.740
LDB_45_Secalonic acid A 639.1696 638.1623 None 0.930 0.737
LDB_8_Secalonic acid A 671.1976 670.1903 None 0.922 0.581
LDB_9_Secalonic acid D 656.1979 655.1906 None 0.862 0.581
LDB_4_Secalonic acid A 656.1979 655.1906 None 0.808 0.509

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.