Mass2Motif: motif_91

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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: 14 spectra, 10 molecules, 4 classes: 60.0% Quinones, 20.0% Xanthones and bis-Xanthones, 10.0% Paraconic acids, 10.0% Depsides (Didepsides)

Short Annotation: 14 spectra, 10 molecules, 4 classes: 60.0% Quinones, 20.0% Xanthones and bis-Xanthones, 10.0% Paraconic acids, 10.0% Depsides (Didepsides)

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 0.9598180164983531. 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 0.187
  • CC=O (3)
  • C.C=O (3)
fragment_274.0150 0.064
  • COC1C(=O)C(=O)c2c(cc3occ(O)c3c2O)C=1O (3)
fragment_256.0350 0.042
  • Cc1ccc(C(=O)c2cc(O)c(O)cc2O)c(O)c1 (1)
loss_183.0250 0.036
  • COC1C(=O)C(=O)c(cO)cC=1O (2)
fragment_134.0050 0.036
  • cc1cc(O)c(o1)C(C)=O (3)
fragment_209.0850 0.035
  • COc1cc(C)c(C(=O)O)c(OC)c1C (2)
loss_76.0150 0.034
  • CO.O=CO (1)
fragment_329.1450 0.032
  • COc1cc(C)c(C(=O)Oc2cc(C)cc(O)c2C)c(OC)c1C (1)
loss_164.0450 0.030
  • Cc1ccc(C)c(C(=O)O)c1O (1)
fragment_230.9950 0.025
  • O=CC(=O)c1ccc2oc(C=O)c(O)c2c1O (2)
loss_86.0350 0.025
  • C.COC=CO (2)
fragment_297.1150 0.025
  • COc1cc(C)c(cc1C)C(=O)Oc1cc(C)cc(O)c1C (2)
fragment_135.0850 0.023
fragment_373.1250 0.021
  • COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C (1)
fragment_135.0650 0.020
fragment_297.1050 0.016
fragment_165.0950 0.014
  • COc1cc(C)cc(OC)c1C (1)
loss_99.0050 0.013
  • COC(C=O)=CO (2)
loss_91.0350 0.013
  • C.CO.O=CO (1)
fragment_218.0250 0.012
  • CC(=O)c1oc2ccc(C=O)c(O)c2c1O (2)
fragment_137.0550 0.011
fragment_285.1450 0.010
loss_72.0250 0.009
  • CC=O.CO (1)
fragment_282.0850 0.009
  • Cc1cc(O)c(C)c(c1)OC(=O)c1c(C)ccc(C)c1O (2)
loss_71.0150 0.008
  • CO.cC=O (1)
  • COC=CO (1)
fragment_245.0050 0.007
  • O=C1C=C(O)c2cc3occ(O)c3c(O)c2C1=O (2)
fragment_190.0250 0.007
  • CC(=O)c1oc2cccc(O)c2c1O (2)
fragment_282.0950 0.007
  • Cc1cc(O)c(C)c(c1)OC(=O)c1c(C)ccc(C)c1O (1)
loss_42.0150 0.007
loss_99.0150 0.007
fragment_218.0150 0.007
loss_72.0150 0.006
fragment_246.0150 0.006
  • CC(=O)c1oc2ccc(C(=O)C=O)c(O)c2c1O (1)
fragment_147.0050 0.006
  • Oc1cccc2occ(O)c12 (1)
loss_44.0250 0.006
fragment_255.0250 0.006
fragment_267.0650 0.006
  • COccc(C)cC(=O)Oc1cc(C)c(C=O)cc1C (2)
loss_127.0050 0.005
  • COC(=CO)C(=O)C=O (1)
fragment_257.0450 0.005
loss_42.0050 0.005
loss_106.0650 0.005
  • CccOC.O.O (1)
fragment_106.0050 0.005
  • CC(=O)c1ccco1 (2)
fragment_189.0150 0.005
  • CC(=O)c1oc2cccc(O)c2c1O (2)
loss_75.0050 0.005
fragment_298.1150 0.005
fragment_120.0550 0.005
  • Cc1ccc(C)c(O)c1 (1)
fragment_107.0450 0.005
fragment_329.1350 0.004
  • COc1cc(C)c(C(=O)Oc2cc(C)cc(O)c2C)c(OC)c1C (1)
fragment_137.0650 0.004
  • Cc1cc(O)c(C)c(O)c1 (1)
fragment_160.9850 0.004
  • cc1cC(O)=C(OC)C(=O)C1=O (1)
fragment_257.0350 0.004
loss_170.0250 0.004
fragment_245.0150 0.004
  • O=C1C=C(O)c2cc3occ(O)c3c(O)c2C1=O (1)
fragment_275.0150 0.003
fragment_136.0450 0.003
loss_128.0150 0.003
  • COC(=CO)C(=O)C=O (1)
fragment_239.0350 0.003
  • O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 (1)
loss_126.9950 0.003
fragment_227.0250 0.003
loss_156.0450 0.002
fragment_238.0950 0.002
loss_128.0050 0.002
loss_170.0150 0.002
fragment_132.0150 0.002
loss_185.0050 0.002
loss_156.0350 0.002
fragment_226.0250 0.002
  • cc(O)c1C(=O)c2c(O)cccc2C(=O)c1c (2)
fragment_210.0850 0.002
loss_163.0350 0.002
loss_60.0150 0.002
loss_135.0250 0.002
fragment_299.0250 0.001
  • COC1C(=O)C(=O)c2cc3c(O)c(oc3cc2C=1O)C(C)=O (1)
loss_60.0250 0.001
  • CO.CO (1)
loss_70.9950 0.001
fragment_228.0550 0.001
fragment_163.0750 0.001
fragment_150.3650 0.001
loss_148.6850 0.001
loss_73.0250 0.001
  • CO.cCO (1)
fragment_549.4650 0.001
fragment_89.0050 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 14 100 100 0
Organooxygen compound 14 100 91.8 8.2
Organic nitrogen compound 8 57.1 31.7 25.4
Organopnictogen compound 8 57.1 24.8 32.4
Organonitrogen compound 8 57.1 30.9 26.3
Azacycle 6 42.9 14.0 28.9
Aromatic heteropolycyclic compound 4 28.6 15.4 13.1
Benzenoid 3 21.4 27.2 5.8
Heteroaromatic compound 3 21.4 5.3 16.2
Alcohol 1 7.1 12.0 4.9
Secondary alcohol 1 7.1 6.1 1.0
Amine 1 7.1 1.8 5.3

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_499_Rhodocladonic acid 317.0297 318.0370 None 1.000 0.477
LDB_736_Rhodocladonic acid 317.0269 318.0342 None 1.000 0.463
LDB_757_Xanthorin 299.0500 300.0573 None 1.000 0.274
LDB_143_Diffractaic acid 769.2472 770.2545 None 0.990 0.167
LDB_85_Rhodocladonic acid 317.0297 318.0370 None 0.987 0.437
LDB_745_Fallacinol (Teloschistin) 299.0544 300.0617 None 0.966 0.268
LDB_37_Diffractaic acid 373.1287 374.1360 None 0.911 0.256
LDB_672_Diffractaic acid 373.1244 374.1316 None 0.850 0.242
LDB_649_Fallacinal 297.0383 298.0455 None 0.259 0.191
LDB_719_Parietin 283.0600 284.0673 None 0.146 0.187
LDB_692_"N_2,4-Dichlor-3,6-di-O-methylnorlichexanthone" 352.9900 353.9973 None 0.126 0.187
LDB_668_Fragilin 317.0200 318.0273 None 0.111 0.187
LDB_712_Neodihydroprotolichesterinic acid 325.2304 326.2377 None 0.089 0.187
LDB_735_"N_1,6-Dihydroxy-3,8-dimethylxanthone" 255.0589 256.0662 None 0.062 0.143

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.