Mass2Motif: motif_88

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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: 10 spectra, 7 molecules, 4 classes: 28.6% Polyols Monosaccharides Carbohydrates, 28.6% Cleavage Products of Depsides and Depsidones, 28.6% Xanthones and bis-Xanthones, 14.3% Depsidones

Short Annotation: 10 spectra, 7 molecules, 4 classes: 28.6% Polyols Monosaccharides Carbohydrates, 28.6% Cleavage Products of Depsides and Depsidones, 28.6% Xanthones and bis-Xanthones, 14.3% Depsidones

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 0.9599189211104185. 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_35.9750 0.093
  • Cl (3)
loss_91.9650 0.077
  • O.OccCl (3)
fragment_101.0250 0.061
  • CC(O)C(O)CO (2)
fragment_266.9650 0.051
  • cc(C)c1coc2c(Cl)c(O)c(Cl)cc2c1=O (2)
loss_63.9750 0.051
  • C.Cl.O (2)
loss_99.9450 0.044
  • C.Cl.Cl.O (3)
fragment_294.9550 0.042
  • O=c1c2cccc(Cl)c2oc2c(Cl)c(O)cc(O)c12 (2)
fragment_230.9850 0.027
  • ccc1coc2c(Cl)c(O)cc(C)c2c1=O (2)
loss_17.9950 0.025
loss_110.0550 0.025
  • O.OCC(O)CO (1)
loss_80.0450 0.025
  • O.OCCO (1)
fragment_181.0750 0.025
  • OCC(O)C(O)C(O)C(O)CO (1)
fragment_211.0850 0.025
  • OCC(O)C(O)C(O)C(O)C(O)CO (1)
fragment_258.9850 0.021
  • O=c1c2ccc(O)cc2oc2cc(O)c(Cl)cc12 (1)
loss_127.9450 0.020
  • Cl.O.OccCl (2)
loss_63.9650 0.018
fragment_193.0850 0.017
loss_127.9350 0.016
fragment_258.9750 0.014
  • O=c1c2ccc(O)cc2oc2cc(O)c(Cl)cc12 (1)
loss_92.0550 0.012
fragment_119.0250 0.012
loss_155.9350 0.011
  • O.O.Oc(cCl)cCl (2)
  • Cl.O.Occ(Cl)cO (1)
loss_34.9650 0.011
  • Cl (2)
loss_146.0350 0.010
loss_158.0350 0.008
loss_175.9450 0.008
fragment_202.9950 0.008
  • cc1coc2c(Cl)ccc(C)c2c1=O (2)
fragment_163.0750 0.008
fragment_322.9550 0.008
  • Cc1cc(O)cc2oc3c(Cl)c(O)c(Cl)c(O)c3c(=O)c12 (2)
fragment_268.9550 0.008
loss_89.9650 0.008
fragment_182.9850 0.008
loss_116.0250 0.006
loss_191.9150 0.006
loss_62.0650 0.006
fragment_119.0050 0.006
loss_61.9650 0.006
fragment_296.9550 0.006
fragment_167.0150 0.005
loss_163.9150 0.005
fragment_195.0150 0.005
fragment_91.9850 0.005
fragment_174.9950 0.004
loss_183.9350 0.004
loss_125.0650 0.004
loss_80.0850 0.004
fragment_130.9950 0.004
fragment_323.9650 0.004
  • Cc1cc(O)cc2oc3c(Cl)c(O)c(Cl)c(O)c3c(=O)c12 (1)
fragment_97.6750 0.004
loss_119.3750 0.004
loss_97.9250 0.004
fragment_113.1550 0.004
loss_157.6750 0.004
fragment_59.3750 0.004
loss_53.9850 0.003
fragment_232.5050 0.003
loss_92.1350 0.003
fragment_124.9150 0.003
fragment_149.0650 0.003
loss_62.0150 0.003
fragment_113.1150 0.003
loss_67.9550 0.003
loss_188.0450 0.003
loss_176.0450 0.003
fragment_286.9750 0.003
loss_71.9450 0.003
fragment_131.0450 0.002
loss_50.0250 0.002
loss_96.0550 0.002
fragment_115.0250 0.002
fragment_194.0850 0.002
loss_17.0050 0.002
loss_162.0350 0.002
loss_91.8850 0.002
fragment_267.0450 0.002
fragment_139.0150 0.001
loss_128.0250 0.001
fragment_175.1850 0.001
loss_41.8650 0.001
fragment_237.5450 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 10 100 100 0
Organooxygen compound 7 70 91.8 21.8
Organic nitrogen compound 4 40 31.7 8.3
Organopnictogen compound 4 40 24.8 15.2
Organonitrogen compound 4 40 30.9 9.1
Azacycle 3 30 14.0 16.0
Alcohol 2 20 12.0 8.0
Secondary alcohol 2 20 6.1 13.9
Benzenoid 2 20 27.2 7.2

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_782_Arthothelin 358.9246 359.9319 None 1.000 0.481
LDB_516_Arthothelin 358.9281 359.9354 None 1.000 0.521
LDB_715_Volemitol 211.0818 212.0890 None 1.000 0.183
LDB_660_D-Mannitol 181.0696 182.0768 None 1.000 0.142
LDB_146_D-Mannitol 217.0479 218.0552 None 0.923 0.235
LDB_338_Volemitol 247.0585 248.0658 None 0.818 0.194
LDB_408_Thiophanic acid 392.8891 393.8964 None 0.463 0.227
LDB_180_Olivetonide 283.0737 284.0810 None 0.407 0.091
LDB_359_Chloratranol 185.0005 186.0078 None 0.082 0.087
LDB_329_Dechlorodiploicin 386.9594 387.9667 None 0.075 0.094

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.