Mass2Motif: motif_33

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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: 11 spectra, 8 molecules, 4 classes: 62.5% Depsidones, 12.5% Naphthopyranes, 12.5% Diphenylethers, 12.5% Xanthones and bis-Xanthones

Short Annotation: 11 spectra, 8 molecules, 4 classes: 62.5% Depsidones, 12.5% Naphthopyranes, 12.5% Diphenylethers, 12.5% 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 0.9494954969935552. 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
loss_19.0450 0.153
fragment_232.0350 0.083
  • Cc1cc(O)c2c(=O)occ(C(O)=CO)c2c1 (3)
fragment_441.1850 0.037
loss_79.0650 0.034
fragment_176.0450 0.029
  • Cc1cc(O)c2c(=O)occc2c1 (2)
loss_63.0350 0.028
fragment_399.1750 0.027
loss_99.0050 0.027
  • COC=C(O)C=O (1)
fragment_495.1950 0.027
fragment_485.1750 0.027
fragment_358.9250 0.027
loss_37.0550 0.024
fragment_423.1750 0.021
fragment_204.0450 0.020
  • Cc1cc(O)c2c(=O)occc2c1C=O (2)
fragment_381.1650 0.019
loss_61.0550 0.019
loss_71.0150 0.017
  • COC=CO (2)
loss_81.0550 0.013
fragment_263.0850 0.013
loss_75.0650 0.012
fragment_329.0250 0.012
  • Cc1c(O)c2C(=O)OC(O)c2c2Oc3cc(O)ccc3C(=O)Oc12 (1)
fragment_451.2050 0.011
fragment_425.1550 0.010
fragment_467.1650 0.009
fragment_214.0250 0.009
fragment_158.0350 0.008
loss_117.0150 0.008
loss_105.0450 0.008
fragment_148.0550 0.007
  • Cc1ccc(c=O)cc1C=O (2)
loss_127.0050 0.007
  • COC(=CO)cco.O (2)
fragment_102.0450 0.006
loss_147.0550 0.006
loss_29.0450 0.005
fragment_348.9250 0.005
loss_173.0050 0.005
fragment_399.1150 0.005
loss_105.1050 0.005
loss_61.0350 0.005
fragment_91.9650 0.005
fragment_415.2050 0.005
loss_45.0250 0.005
loss_133.0450 0.005
fragment_371.1750 0.005
fragment_397.1950 0.005
loss_64.0150 0.004
fragment_313.9550 0.004
fragment_147.0550 0.004
loss_128.0050 0.004
fragment_130.0450 0.004
loss_183.0950 0.004
fragment_326.1150 0.004
loss_134.1250 0.004
loss_179.1150 0.003
loss_156.0350 0.003
fragment_119.0150 0.003
fragment_203.0750 0.003
  • CCCCC(=O)c1cccc(O)c1C=O (1)
fragment_273.0450 0.003
  • Cc(cO)c1cOc2c(C=O)c(O)cc(C)c2C(=O)O1 (1)
loss_131.0550 0.003
fragment_325.1150 0.003
loss_71.9850 0.003
loss_82.6750 0.003
fragment_192.3750 0.003
loss_156.0050 0.003
  • COC(cco)=C(O)C=O.O (1)
fragment_119.0450 0.003
  • Cc1ccc(c=O)cc1 (1)
fragment_102.1050 0.003
loss_172.9450 0.003
fragment_196.8850 0.002
loss_78.1650 0.002
loss_154.9950 0.002
fragment_120.0650 0.002
loss_116.3350 0.002
fragment_158.7250 0.002
loss_184.0050 0.002
fragment_91.0550 0.002
loss_90.6650 0.002
fragment_184.3850 0.002
loss_103.5550 0.002
fragment_171.4950 0.002
loss_47.0350 0.002
fragment_275.0550 0.002
  • COC1=C(O)C(=O)c2c(C)cc(O)c3c(=O)occ1c23 (1)
loss_77.0550 0.002
fragment_383.1850 0.002
loss_105.0550 0.002
fragment_355.1750 0.002
loss_129.0450 0.002
loss_47.0450 0.002
loss_175.0450 0.001
fragment_299.1250 0.001
loss_161.1150 0.001
fragment_330.9250 0.001
loss_75.0350 0.001
fragment_302.9350 0.001
  • Ccc1c(=O)c2cc(Cl)c(O)c(Cl)c2oc1cCl (1)
loss_133.0350 0.001
fragment_267.9650 0.001
loss_110.0050 0.001
fragment_327.1950 0.001
  • cc1OC(=O)c2c(cccc2Oc1cCCCCC)CCCCC (1)
loss_19.0750 0.001
fragment_358.8950 0.001
fragment_513.2050 0.001
fragment_191.1050 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 11 100 100 0
Organooxygen compound 10 90.9 95.7 4.8
Organic nitrogen compound 7 63.6 18.5 45.1
Organonitrogen compound 7 63.6 18.9 44.7
Organopnictogen compound 5 45.5 14.1 31.4
Aromatic heteropolycyclic compound 4 36.4 10.3 26.0
Azacycle 4 36.4 9.1 27.2
Benzenoid 4 36.4 22.0 14.4
Heteroaromatic compound 3 27.3 5.4 21.9
Alcohol 2 18.2 15.8 2.3
Carbonyl group 2 18.2 20 1.8
Organoheterocyclic compound 2 18.2 15.0 3.1
Secondary alcohol 1 9.1 7.7 1.4
Oxacycle 1 9.1 18.7 9.6
Amine 1 9.1 1.3 7.7

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_524_3-Hydroxyphysodic acid 504.2234 503.2161 None 1.000 0.430
LDB_479_Colensoic acid 460.2335 459.2262 None 1.000 0.397
LDB_743_Arthothelin 377.9703 376.9630 None 1.000 0.209
LDB_323_3-Methoxycolensoic acid 967.4092 966.4019 None 1.000 0.044
LDB_63_Simonyellin 275.0548 274.0475 None 0.825 0.249
LDB_613_Simonyellin 275.0556 274.0483 None 0.743 0.238
LDB_287_Simonyellin 275.0556 274.0483 None 0.725 0.151
LDB_725_Stictic acid 404.0982 403.0909 None 0.637 0.249
LDB_509_Beta-Collatolic acid 544.2547 543.2474 None 0.274 0.228
LDB_504_Lobaric acid 474.2128 473.2055 None 0.128 0.178
LDB_700_Simonyellin 307.0818 306.0745 None 0.070 0.141

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.