Mass2Motif: motif_52

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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: 7 spectra, 4 molecules, 4 classes: 25.0% Polyols Monosaccharides Carbohydrates, 25.0% Cleavage Products of Depsides and Depsidones, 25.0% Paraconic acids, 25.0% Depsidones

Short Annotation: 7 spectra, 4 molecules, 4 classes: 25.0% Polyols Monosaccharides Carbohydrates, 25.0% Cleavage Products of Depsides and Depsidones, 25.0% Paraconic acids, 25.0% 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 0.9590222477183187. 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_185.0050 0.085
  • COc1cc(O)c(O)c(C)c1Cl (3)
  • Cc1c(ccc(O)c1Cl)C(=O)O (2)
fragment_388.9750 0.072
  • COc1cc2c(c(C)c1Cl)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2 (2)
fragment_169.0050 0.055
  • COc1ccc(O)c(C)c1Cl (3)
fragment_176.9850 0.054
  • Cc1ccc(Cl)c(O)c1Cl (3)
fragment_297.0050 0.042
  • Ccc1COc2cc(OC)c(Cl)c(C)c2Oc1cCl (3)
fragment_325.0050 0.038
  • Cc1cccc2OC(=O)c3c(C)c(Cl)c(O)c(Cl)c3Oc12 (3)
loss_131.0750 0.036
fragment_69.0350 0.036
  • CCC(C)O (1)
fragment_365.2650 0.036
loss_91.9650 0.031
  • O.OccCl (1)
loss_63.9750 0.024
  • CO.Cl (1)
fragment_352.9950 0.024
  • COc1cc(C)c2Oc3c(Cl)c(O)c(Cl)c(C)c3C(=O)Oc2c1 (3)
fragment_233.0350 0.023
fragment_262.0350 0.021
fragment_261.0350 0.018
loss_126.9350 0.017
loss_59.0750 0.017
fragment_349.1950 0.017
loss_35.9750 0.016
  • Cl (1)
loss_155.9350 0.016
loss_127.9450 0.014
fragment_204.9850 0.012
  • Cc1c(C=O)cc(Cl)c(O)c1Cl (2)
fragment_129.0550 0.012
  • CC(O)CC(O)CCO (1)
loss_71.0550 0.011
fragment_147.0650 0.011
  • CC(O)C(O)CC(O)CO (1)
loss_70.0050 0.010
  • O.ccOC (1)
fragment_318.9650 0.010
  • Cc(cCl)c1cOC(=O)c2c(C)c(Cl)cc(Cl)c2O1 (1)
fragment_111.0450 0.007
  • CC(O)CCCCO (1)
loss_89.0650 0.007
loss_190.9050 0.007
fragment_198.0650 0.007
fragment_165.0750 0.007
  • OCC(O)CC(O)C(O)CO (1)
fragment_83.0550 0.007
loss_117.0650 0.007
loss_80.9950 0.007
fragment_142.0150 0.007
  • Cc1cccc(O)c1Cl (2)
fragment_99.0450 0.007
  • OCCCCCO (1)
loss_101.0650 0.007
loss_183.9950 0.007
  • COc1cc(O)c(O)c(C)c1Cl (1)
loss_115.0850 0.006
fragment_85.0250 0.006
  • CC(O)CCO (1)
fragment_183.0850 0.005
  • OCC(O)C(O)C(O)C(O)CO (1)
fragment_113.0150 0.005
fragment_68.9950 0.005
  • ccOC=O (1)
fragment_294.9950 0.004
  • Cc1c(Cl)cc(Cl)c2Oc3ccccc3OC(=O)c12 (2)
loss_158.9650 0.004
loss_172.9650 0.004
loss_108.9950 0.004
loss_95.9950 0.004
loss_68.0050 0.003
loss_123.9950 0.003
fragment_61.0250 0.003
  • OCCO (1)
loss_139.0850 0.003
loss_143.9650 0.003
fragment_262.0450 0.003
loss_187.9650 0.003
fragment_95.0450 0.003
  • cc(ccC)OC (1)
loss_53.0050 0.002
loss_159.9750 0.002
fragment_54.7550 0.002
fragment_79.7350 0.002
fragment_91.9750 0.002
loss_126.0050 0.002
fragment_413.4150 0.002
loss_57.0750 0.002
fragment_321.2750 0.002
fragment_351.1950 0.002
loss_87.0050 0.002
loss_111.0050 0.002
loss_144.9650 0.002
fragment_318.9750 0.002
  • Cc(cCl)c1cOC(=O)c2c(C)c(Cl)cc(Cl)c2O1 (1)
fragment_129.0150 0.002
  • Oc1ccccc1Cl (2)
loss_137.9750 0.002
fragment_170.0150 0.001
  • COc1ccc(O)c(C)c1Cl (1)
fragment_127.1650 0.001
fragment_71.6450 0.001
fragment_91.9650 0.001
fragment_106.4250 0.001
fragment_77.6150 0.001
loss_169.4950 0.001
fragment_236.5050 0.001
fragment_110.1950 0.001
fragment_68.5650 0.001
fragment_160.6450 0.001
fragment_71.5450 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 7 100 100 0
Organooxygen compound 7 100 95.7 4.3
Benzenoid 3 42.9 22.0 20.8
Heteroaromatic compound 3 42.9 5.4 37.5
Azacycle 3 42.9 9.1 33.7
Organic nitrogen compound 3 42.9 18.5 24.3
Organopnictogen compound 3 42.9 14.1 28.8
Organonitrogen compound 3 42.9 18.9 23.9
Aromatic heteropolycyclic compound 3 42.9 10.3 32.5
Organoheterocyclic compound 2 28.6 15.0 13.5
Oxacycle 1 14.3 18.7 4.4
Alcohol 1 14.3 15.8 1.6

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_279_Dechlorodiploicin 388.9750 387.9677 None 1.000 0.559
LDB_331_D-Mannitol 200.1134 199.1061 None 0.885 0.179
LDB_145_Dechlorodiploicin 406.0016 404.9943 None 0.750 0.453
LDB_333_Dechlorodiploicin 421.0012 419.9939 None 0.735 0.479
LDB_694_allo-Pertusaric acid 408.2750 407.2677 None 0.681 0.077
LDB_668_5-Chloroorsellinic acid 203.0111 202.0038 None 0.528 0.093
LDB_430_5-Chloroorsellinic acid 203.0111 202.0038 None 0.515 0.088

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.