Mass2Motif: motif_47

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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: 15 spectra, 10 molecules, 4 classes: 60.0% Xanthones and bis-Xanthones, 20.0% Quinones, 10.0% Terpenoids : Triterpenes, 10.0% Cleavage Products of Depsides and Depsidones

Short Annotation: 15 spectra, 10 molecules, 4 classes: 60.0% Xanthones and bis-Xanthones, 20.0% Quinones, 10.0% Terpenoids : Triterpenes, 10.0% Cleavage Products of Depsides and 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 0.9684401262757838. 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_43.0150 0.102
  • C.C.O (8)
  • CC=O (1)
loss_44.0250 0.082
  • C.CO (8)
  • CC=O (1)
  • CC.O (1)
fragment_198.0350 0.062
  • cc(O)c1coc2cccc(C)c2c1=O (2)
  • COc1cc(C)cc2oc(C)cc(=O)c12 (1)
  • cc(C)c1coc2cccc(O)c2c1=O (1)
loss_106.9850 0.059
fragment_262.0050 0.058
  • Oc1ccc2cc3c(O)cc(O)c(Cl)c3oc2c1 (2)
  • Oc1cc(O)c2cc3ccc(O)c(Cl)c3oc2c1 (2)
  • Oc1ccc2cc3c(O)c(Cl)c(O)cc3oc2c1 (1)
loss_134.9850 0.047
  • CO.Occ(Cl)cO (2)
  • CO.O.cc(O)cCl (1)
  • COcc(Cl)cO.O (1)
fragment_260.9950 0.035
  • O=c1c2ccc(O)c(Cl)c2oc2cccc(O)c12 (2)
  • O=c1c2ccccc2oc2cc(O)c(Cl)c(O)c12 (1)
  • O=c1c2ccccc2oc2c(Cl)c(O)cc(O)c12 (1)
loss_78.9950 0.033
  • C.CO.Cl (6)
loss_106.9950 0.030
  • CO.OccCl (2)
fragment_295.9650 0.022
  • Oc1ccc2cc3c(O)c(Cl)c(O)c(Cl)c3oc2c1 (1)
fragment_231.9950 0.022
  • COc1cc(C)c2c(=O)cc(cCl)oc2c1 (1)
fragment_170.0450 0.020
fragment_226.0250 0.020
  • O=c1c2ccc(O)cc2oc2cccc(O)c12 (2)
fragment_246.9850 0.014
  • cc(O)c1coc2c(Cl)c(O)cc(C)c2c1=O (1)
fragment_170.0350 0.013
  • cc1cc(=O)c2c(C)cccc2o1 (1)
  • cc1coc2cccc(C)c2c1=O (1)
loss_48.0250 0.013
loss_134.9750 0.013
fragment_407.3150 0.013
loss_106.9750 0.013
fragment_265.9650 0.013
loss_176.0450 0.013
fragment_294.9550 0.010
  • O=c1c2ccccc2oc2c(Cl)c(O)c(Cl)c(O)c12 (1)
loss_58.0350 0.010
fragment_259.9850 0.010
  • O=c1c2ccccc2oc2c(Cl)c(O)cc(O)c12 (2)
fragment_204.0050 0.010
fragment_203.9950 0.008
loss_58.0450 0.007
  • ccOC (1)
fragment_128.9750 0.007
loss_44.0650 0.007
fragment_294.9150 0.007
loss_44.0150 0.006
fragment_261.0050 0.006
loss_170.9650 0.006
loss_162.9850 0.006
fragment_162.9350 0.006
loss_104.9950 0.006
fragment_267.9450 0.006
fragment_142.0450 0.006
fragment_201.9850 0.005
fragment_169.0350 0.005
fragment_237.9550 0.005
  • Cc1ccc(Cl)c2oc(cCl)cc(=O)c12 (2)
loss_72.0150 0.005
loss_135.9850 0.005
loss_105.9850 0.004
fragment_199.0350 0.004
loss_142.9550 0.004
fragment_229.9850 0.004
fragment_280.9450 0.004
  • cc1oc2c(Cl)c(O)c(Cl)c(O)c2c(=O)c1cC (1)
loss_162.9750 0.004
fragment_163.1050 0.004
loss_135.9950 0.003
fragment_275.0150 0.003
loss_180.3250 0.003
fragment_106.0450 0.003
  • Cc1cccc(o)c1 (1)
loss_105.9750 0.003
fragment_128.9850 0.003
loss_176.0350 0.003
fragment_140.0050 0.003
  • Cc1ccc(Cl)c(O)c1 (2)
fragment_142.0350 0.003
loss_198.9750 0.003
  • CO.O=cc1cc(Cl)c(O)cc1O (1)
loss_170.9550 0.003
fragment_832.8150 0.003
fragment_169.0250 0.003
  • cc1cc(=O)c2c(C)cccc2o1 (1)
loss_165.0150 0.003
  • COc1cc(O)c(c=O)c(o)c1 (1)
fragment_591.2950 0.003
fragment_233.0050 0.002
fragment_201.1850 0.002
fragment_581.8550 0.002
fragment_827.8950 0.002
fragment_168.0250 0.002
fragment_641.0350 0.002
fragment_200.0750 0.002
loss_86.0350 0.002
  • COcccO (1)
fragment_962.9750 0.002
fragment_218.9850 0.002
  • cc1cc(=O)c2c(C)cc(O)c(Cl)c2o1 (1)
fragment_266.9650 0.002
loss_198.9550 0.002
fragment_233.0150 0.002
loss_198.9050 0.002
fragment_174.0450 0.002
fragment_140.0250 0.002
fragment_106.0750 0.002
loss_198.9450 0.002
fragment_206.0150 0.001
  • cc1cc(=O)c2c(C)ccc(Cl)c2o1 (1)
loss_99.0050 0.001
  • COcccO.O (1)
fragment_168.0150 0.001
fragment_139.9750 0.001
fragment_199.0450 0.001
fragment_95.0150 0.001
loss_142.9650 0.001
  • COccCl.Cl.O (1)
fragment_196.0150 0.001
fragment_175.9950 0.001
fragment_197.0250 0.001
loss_107.9950 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 15 100 100 0
Organooxygen compound 15 100 91.8 8.2
Benzenoid 12 80 27.2 52.8
Organic nitrogen compound 10 66.7 31.7 34.9
Organonitrogen compound 10 66.7 30.9 35.8
Aromatic heteropolycyclic compound 9 60 15.4 44.6
Azacycle 8 53.3 14.0 39.4
Organopnictogen compound 8 53.3 24.8 28.6
Heteroaromatic compound 5 33.3 5.3 28.1
Organoheterocyclic compound 4 26.7 14.6 12.1
Oxacycle 3 20 13.8 6.2
Carboxamide group 2 13.3 1.5 11.9
Amine 2 13.3 1.8 11.5

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_536_Thiophaninic acid 338.9827 339.9900 None 1.000 0.455
LDB_796_2-Chloro-6-O-methylnorlichexanthone 305.0197 306.0270 None 1.000 0.414
LDB_487_4-Chloro-6-O-methylnorlichexanthone 305.0217 306.0290 None 1.000 0.512
LDB_376_2-Chloro-6-O-methylnorlichexanthone 305.0217 306.0290 None 1.000 0.531
LDB_690_Thiophaninic acid 338.9809 339.9881 None 1.000 0.347
LDB_637_Vinetorin 305.0187 306.0260 None 1.000 0.488
LDB_803_Thuringione 372.9416 373.9489 None 1.000 0.117
LDB_574_Vinetorin 305.0217 306.0290 None 1.000 0.464
LDB_676_4-Chloro-6-O-methylnorlichexanthone 305.0204 306.0276 None 1.000 0.390
LDB_722_Ursolic acid 455.3390 456.3463 None 1.000 0.051
LDB_484_6-O-Methylarthothelin 372.9437 373.9510 None 0.276 0.228
LDB_490_Thuringione 372.9437 373.9510 None 0.241 0.194
LDB_614_Divarinol 151.0763 152.0836 None 0.238 0.082
LDB_98_Haematommone 313.0348 314.0421 None 0.172 0.163
LDB_806_Canarione dimethylether 299.0500 300.0573 None 0.083 0.147

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.