Mass2Motif: motif_39

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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: 12 spectra, 8 molecules, 4 classes: 50.0% Depsidones, 25.0% Acids, 12.5% Cleavage Products of Depsides and Depsidones, 12.5% Paraconic acids

Short Annotation: 12 spectra, 8 molecules, 4 classes: 50.0% Depsidones, 25.0% Acids, 12.5% Cleavage Products of Depsides and Depsidones, 12.5% Paraconic acids

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 0.9461987374317457. 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_32.0250 0.230
  • C.O (1)
  • CO (1)
fragment_327.9450 0.068
  • Cc1cc(Oc2c(O)ccc(Cl)c2C)c(Cl)c(O)c1Cl (3)
fragment_387.0750 0.054
  • COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(C=O)c1O2 (2)
  • CCOCc1c(O)c(cc2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc21)C(=O)O (1)
fragment_386.9650 0.048
  • COc1cc2c(c(C)c1Cl)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2 (2)
loss_108.0450 0.030
fragment_335.9650 0.028
  • Cc1cc(O)cc2OC(=O)c3c(C)c(Cl)c(O)c(Cl)c3Oc12 (3)
fragment_350.9850 0.026
  • COc1cc(C)c2Oc3c(Cl)c(O)c(Cl)c(C)c3C(=O)Oc2c1 (3)
loss_91.0350 0.025
fragment_401.0850 0.024
  • CCOCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(C=O)c1O2 (1)
fragment_177.0250 0.024
fragment_325.0750 0.022
  • Cc1cc(C(=O)O)c(C)c2Oc3c(C=O)ccc(C)c3C(=O)Oc12 (1)
  • COCc1ccc(C)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc12 (1)
loss_76.0150 0.022
  • CO.O=CO (2)
  • CCO.O.O (1)
fragment_149.0250 0.019
  • Cc1cc(O)c(C=O)c(O)c1 (2)
loss_104.0050 0.015
fragment_105.0450 0.015
loss_60.0250 0.013
  • COC=O (1)
fragment_307.9650 0.013
  • Cc1c(Cl)c(O)c(Cl)c2Oc3ccccc3OC(=O)c12 (3)
fragment_267.0650 0.013
  • Cc1ccc(C)c2Oc3cc(O)cc(C)c3C(=O)Oc12 (1)
loss_83.0250 0.011
loss_50.9950 0.010
  • C.Cl (1)
fragment_133.0350 0.010
loss_68.0050 0.009
loss_31.0250 0.009
fragment_388.0750 0.008
loss_152.0350 0.008
fragment_213.0550 0.007
fragment_336.9650 0.007
  • Cc1cc(O)cc2OC(=O)c3c(C)c(Cl)c(O)c(Cl)c3Oc12 (2)
loss_180.0250 0.006
loss_152.0250 0.006
fragment_295.9650 0.006
  • cc1OC(=O)c2c(C)c(Cl)c(O)c(Cl)c2Oc1cC (2)
loss_46.0450 0.005
fragment_292.9750 0.005
  • Cc1c(Cl)cc(Cl)c2Oc3ccccc3OC(=O)c12 (2)
fragment_357.0950 0.005
  • CCOCc1c(O)cc(C)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc12 (1)
loss_78.9950 0.005
  • C.CO.Cl (1)
fragment_239.0750 0.005
loss_111.0250 0.005
loss_136.0350 0.005
loss_166.0450 0.004
fragment_181.0550 0.004
fragment_291.9750 0.004
  • Cc1c(Cl)cc(Cl)c2Oc3ccccc3OC(=O)c12 (2)
loss_49.9950 0.004
  • C.Cl (1)
fragment_281.0750 0.004
loss_135.0250 0.004
fragment_343.0850 0.004
  • COCc1c(O)cc(C)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc12 (2)
fragment_298.0850 0.003
  • Cc1cc(O)c(C)c2OC(=O)c3c(C)cc(O)c(C)c3Oc12 (1)
loss_93.9850 0.003
  • C.CO.Cl.O (1)
loss_90.9950 0.003
  • COccCl (1)
fragment_228.0450 0.003
fragment_107.0150 0.003
  • Cccc(O)cC=O (1)
loss_102.0250 0.003
fragment_257.0050 0.003
loss_123.0250 0.003
loss_127.0150 0.003
fragment_69.0050 0.003
fragment_165.0550 0.002
  • Cc1ccc(C)c(C(=O)O)c1O (1)
loss_140.0450 0.002
loss_64.0550 0.002
fragment_105.0350 0.002
  • Cc1cccc(O)c1 (3)
loss_195.0450 0.002
fragment_238.0650 0.002
fragment_271.9850 0.002
loss_114.9750 0.002
loss_194.0350 0.002
fragment_256.9950 0.002
loss_161.9850 0.002
loss_129.9550 0.002
fragment_369.0650 0.002
  • CCOCc1cc(C(=O)O)c(C)c2Oc3c(ccc(O)c3C=O)C(=O)Oc12 (1)
  • COCc1c(O)c(C=O)c(C)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc12 (1)
loss_123.0650 0.002
fragment_310.0450 0.002
  • Cc1cc(O)c(C)c2OC(=O)c3c(C)cc(O)c(C=O)c3Oc12 (1)
fragment_283.0550 0.002
loss_87.0050 0.002
fragment_122.0350 0.002
fragment_194.5550 0.002
fragment_88.0850 0.002
fragment_95.2550 0.002
loss_98.2050 0.002
fragment_76.3250 0.002
fragment_94.9850 0.002
loss_31.9450 0.001
fragment_417.3250 0.001
loss_71.2150 0.001
fragment_135.0450 0.001
  • Cc1ccc(C=O)c(O)c1 (2)
fragment_111.8450 0.001
fragment_91.7450 0.001
loss_144.0350 0.001
fragment_65.0050 0.001
fragment_265.0450 0.001
  • Cc1ccc(C)c2Oc3cc(O)cc(C)c3C(=O)Oc12 (1)
loss_154.0450 0.001
loss_128.0050 0.001
fragment_81.0350 0.001
fragment_401.1650 0.001
fragment_387.1550 0.001
fragment_209.0550 0.001
loss_31.9350 0.001
fragment_209.0450 0.001
  • COc1cc(cc(OC=O)c1C)C(=O)O (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 12 100 100 0
Organooxygen compound 11 91.7 91.8 0.1
Carbonyl group 4 33.3 20.5 12.9
Organic nitrogen compound 3 25 31.7 6.7
Organopnictogen compound 3 25 24.8 0.2
Organonitrogen compound 3 25 30.9 5.9
Alcohol 2 16.7 12.0 4.7
Benzenoid 2 16.7 27.2 10.5
Azacycle 1 8.3 14.0 5.6
Aromatic heteropolycyclic compound 1 8.3 15.4 7.1

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_24_Dechlorodiploicin 418.9856 419.9929 None 1.000 0.494
LDB_422_Cetraric acid 433.1135 434.1208 None 1.000 0.483
LDB_58_Dechlorodiploicin 774.9266 775.9338 None 1.000 0.204
LDB_396_Methyl Haematommate 209.0450 210.0523 None 0.972 0.373
LDB_9_9'-methylprotocetraric acid 419.0978 420.1051 None 0.961 0.418
LDB_368_9'-methylprotocetraric acid 419.0978 420.1051 None 0.848 0.417
LDB_329_Dechlorodiploicin 386.9594 387.9667 None 0.733 0.188
LDB_438_Nephromopsic acid 357.2641 358.2714 None 0.413 0.227
LDB_531_Psoromic acid 389.0873 390.0946 None 0.249 0.239
LDB_804_Isorangiformic acid 385.2507 386.2580 None 0.235 0.252
LDB_28_Acaranoic acid 329.2328 330.2401 None 0.234 0.204
LDB_549_Acaranoic acid 329.2328 330.2401 None 0.098 0.227

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.