Mass2Motif: motif_2

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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: 16 spectra, 11 molecules, 4 classes: 72.7% Xanthones and bis-Xanthones, 9.1% Cleavage Products of Depsides and Depsidones, 9.1% Aliphatic and Cycloaliphatic Compounds, 9.1% Chromanes and Chromones

Short Annotation: 16 spectra, 11 molecules, 4 classes: 72.7% Xanthones and bis-Xanthones, 9.1% Cleavage Products of Depsides and Depsidones, 9.1% Aliphatic and Cycloaliphatic Compounds, 9.1% Chromanes and Chromones

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 0.9600213700734702. 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_44.0250 0.205
  • C.CO (10)
  • C.C.O (1)
fragment_296.9750 0.083
  • O=c1c2ccccc2oc2c(Cl)c(O)c(Cl)c(O)c12 (3)
  • O=c1c2ccc(O)c(Cl)c2oc2ccc(Cl)c(O)c12 (2)
  • O=c1c2ccc(O)cc2oc2c(Cl)cc(Cl)c(O)c12 (1)
fragment_263.0150 0.079
  • O=c1c2ccccc2oc2cc(O)c(Cl)c(O)c12 (2)
  • O=c1c2ccccc2oc2c(Cl)c(O)cc(O)c12 (1)
fragment_330.9350 0.068
  • O=c1c2cccc(Cl)c2oc2c(Cl)c(O)c(Cl)c(O)c12 (1)
  • O=c1c2ccc(O)c(Cl)c2oc2c(Cl)cc(Cl)c(O)c12 (1)
loss_43.0250 0.042
loss_77.9850 0.029
  • C.CO.Cl (4)
fragment_339.9850 0.028
loss_88.0150 0.028
  • CO.O.cOC (2)
  • CO.O.ccO (1)
fragment_264.0150 0.024
fragment_264.0250 0.023
loss_34.9750 0.023
fragment_286.9450 0.021
  • Ccc1c(=O)c2cc(Cl)cc(Cl)c2oc1cCl (1)
fragment_121.0650 0.019
  • Cc1ccc(C)c(O)c1 (1)
fragment_603.9450 0.019
loss_44.1050 0.019
fragment_297.9750 0.019
fragment_331.9450 0.019
  • Oc1ccc2cc3c(O)c(Cl)c(O)c(Cl)c3oc2c1Cl (2)
fragment_619.9350 0.015
loss_28.1050 0.015
fragment_266.9950 0.014
  • cc(C)c1c(=O)c2cc(Cl)ccc2oc1cCl (1)
  • cc(C)c1c(=O)c2cc(Cl)cc(Cl)c2oc1c (1)
loss_34.9650 0.012
  • Cl (2)
loss_73.9650 0.009
fragment_233.0750 0.009
fragment_297.9850 0.009
  • Oc1ccc2cc3c(O)c(Cl)c(O)c(Cl)c3oc2c1 (1)
loss_89.0250 0.009
  • CO.O.ccO (1)
  • O.O.ccOC (1)
loss_73.9950 0.008
fragment_272.0650 0.007
  • COc1cc(C)c2c(=O)c3c(O)cc(O)cc3oc2c1 (1)
loss_78.9950 0.007
  • C.CO.Cl (2)
fragment_339.9950 0.006
  • COc1cc(C)c2c(=O)c3c(O)c(Cl)c(O)c(Cl)c3oc2c1 (1)
loss_106.9950 0.006
fragment_218.0150 0.005
  • Cc1cccc2occ(ccCl)c(=O)c12 (1)
fragment_233.0350 0.005
loss_106.9750 0.004
fragment_291.0050 0.004
loss_91.9650 0.004
  • O.OccCl (2)
fragment_249.0350 0.004
  • cc1c(=O)c2c(C)cc(cc2oc1cCl)OC (2)
loss_34.9550 0.003
fragment_306.0350 0.003
fragment_295.9650 0.003
  • O=c1c2ccccc2oc2c(Cl)c(O)c(Cl)c(O)c12 (1)
fragment_251.9750 0.003
  • cc1oc2c(Cl)cc(Cl)cc2c(=O)c1cC (1)
fragment_267.9850 0.003
fragment_228.0450 0.003
  • O=c1c2ccccc2oc2cc(O)cc(O)c12 (1)
fragment_267.9650 0.003
  • Ccc1coc2c(Cl)c(OC)c(Cl)cc2c1=O (1)
loss_141.9550 0.003
  • Cl.O.cc(O)cCl (2)
fragment_232.9950 0.003
  • Ccc1coc2c(Cl)c(ccc2c1=O)OC (2)
fragment_276.0150 0.003
loss_98.9450 0.003
fragment_359.9450 0.002
fragment_621.9550 0.002
loss_26.0850 0.002
loss_118.0250 0.002
loss_48.0250 0.001
  • C.O.O (1)
loss_106.9850 0.001
  • Occ(Cl)cO (1)
fragment_248.9750 0.001
loss_58.0650 0.001
loss_115.9450 0.001
fragment_191.0950 0.001
loss_121.0650 0.001
fragment_189.0150 0.001
fragment_200.0550 0.001
fragment_205.0050 0.001
  • COc1cc(C)c2cccoc2c1Cl (1)
  • cc1cc(=O)c2c(C)ccc(Cl)c2o1 (1)
loss_169.9550 0.001
  • O.Occ(Cl)c(O)cCl (1)
  • COcc(Cl)cO.Cl.O (1)
fragment_234.0050 0.001
  • COc1cc(C)c2c(=O)cc(cCl)oc2c1 (2)
fragment_567.9650 0.001
loss_80.0750 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 16 100 100 0
Organooxygen compound 16 100 95.7 4.3
Organic nitrogen compound 9 56.3 18.5 37.7
Organonitrogen compound 9 56.3 18.9 37.3
Organopnictogen compound 8 50 14.1 35.9
Azacycle 7 43.8 9.1 34.6
Benzenoid 6 37.5 22.0 15.5
Carbonyl group 2 12.5 20 7.5
Aromatic heteropolycyclic compound 2 12.5 10.3 2.2
Amine 1 6.3 1.3 4.9
Carboxamide group 1 6.3 0.5 5.7
Alcohol 1 6.3 15.8 9.6

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_40_Thuringione 374.9579 373.9506 None 1.000 0.504
LDB_16_2-Chloro-6-O-methylnorlichexanthone 307.0350 306.0278 None 1.000 0.392
LDB_677_7-Chloronorlichexanthone 648.0440 647.0367 None 1.000 0.082
LDB_32_Thiophaninic acid 340.9974 339.9902 None 0.927 0.391
LDB_486_Thuringione 374.9594 373.9521 None 0.926 0.467
LDB_592_Thiophaninic acid 340.9984 339.9911 None 0.866 0.334
LDB_533_6-O-Methylarthothelin 374.9594 373.9521 None 0.864 0.429
LDB_719_2-Chloro-6-O-methylnorlichexanthone 307.0373 306.0300 None 0.846 0.327
LDB_602_4-Chloro-6-O-methylnorlichexanthone 307.0373 306.0300 None 0.819 0.370
LDB_55_4-Chloro-6-O-methylnorlichexanthone 307.0357 306.0285 None 0.575 0.284
LDB_17_6-O-Methylarthothelin 374.9573 373.9500 None 0.480 0.361
LDB_230_Beta-orcinol 139.0759 138.0686 None 0.467 0.226
LDB_696_"2,4-Dichlorolichexanthone" 355.0140 354.0067 None 0.311 0.235
LDB_711_"2,5-Dichlorolichexanthone" 355.0140 354.0067 None 0.135 0.191
LDB_293_"2,8-Dimethyl-5,7-dimethoxychromone" 235.0970 234.0897 None 0.112 0.205
LDB_512_Portentol 333.1678 332.1605 None 0.050 0.205

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.