Mass2Motif: motif_30

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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: 22 spectra, 20 molecules, 10 classes: 35.0% Quinones, 10.0% Dibenzofuranes, 10.0% Terpenoids : Triterpenes, 10.0% Xanthones and bis-Xanthones, 10.0% Depsidones, 5.0% Acids, 5.0% Mycosporines, 5.0% Cleavage Products of Depsides and Depsidones, 5.0% Paraconi

Short Annotation: 22 spectra, 20 molecules, 10 classes: 35.0% Quinones, 10.0% Dibenzofuranes, 10.0% Terpenoids : Triterpenes, 10.0% Xanthones and bis-Xanthones, 10.0% Depsidones, 5.0% Acids, 5.0% Mycosporines, 5.0% Cleavage Products of Depsides and Depsidones, 5.0% Paraconi

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 0.9697115396585452. 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_18.0050 0.502
  • O (6)
fragment_276.0250 0.086
  • COC1C(=O)C(=O)c2c(cc3occ(O)c3c2O)C=1O (1)
loss_27.9950 0.040
  • C=O (3)
fragment_291.0450 0.030
  • COC(C=O)=C(O)c1cc(O)c2c(O)c(oc2c1)C(C)=O (2)
loss_43.0250 0.029
loss_83.9850 0.028
  • CO.O=CC=O (2)
fragment_235.0550 0.027
  • C=C(O)c1cc(O)c2c(O)c(oc2c1)C(C)=O (2)
loss_127.0050 0.023
  • COC(=CO)C(=O)C=O (2)
loss_142.0250 0.019
  • C.COC(=CO)C(=O)C=O (2)
  • CC=O.COC=C(O)C=O (1)
fragment_177.0150 0.016
  • O=Cc1oc2cccc(O)c2c1O (2)
fragment_273.0350 0.016
  • CC(=O)c1cc2c(O)c3C(=O)C(=O)C=C(O)c3cc2o1 (1)
fragment_301.0350 0.015
  • COC1C(=O)C(=O)c2cc3c(O)c(oc3cc2C=1O)C(C)=O (1)
loss_58.0450 0.014
  • C.CC=O (1)
loss_71.0150 0.014
  • COC=CO (2)
fragment_261.0050 0.013
  • O=C1C(=O)c2c(cc3occ(O)c3c2O)C(O)=C1O (1)
fragment_248.0350 0.013
  • CC(=O)c1oc2ccc(C(=O)C=O)c(O)c2c1O (1)
fragment_301.0250 0.013
fragment_192.0450 0.011
  • CC(=O)c1oc2cccc(O)c2c1O (2)
fragment_192.0350 0.011
fragment_291.0550 0.010
  • COC(C=O)=C(O)c1cc(O)c2c(O)c(oc2c1)C(C)=O (1)
fragment_174.0350 0.007
  • CC(=O)c1oc2ccccc2c1O (1)
loss_145.0150 0.007
  • COC(C=O)=C(O)C=O.O (1)
  • COC(=CO)C(=O)C=O.O (1)
fragment_245.0450 0.004
  • COC1=Cc2cc3occ(O)c3cc2C(=O)C1=O (1)
fragment_202.0250 0.004
loss_117.0250 0.004
fragment_219.0250 0.003
  • CC(=O)c1oc2ccc(C=O)c(O)c2c1O (1)
loss_100.0150 0.003
  • COC(C=O)=CO (1)
fragment_155.0750 0.001
  • CCC1OC(=O)C(C)C1C=O (1)
  • CC1CC(C=O)C(C)C(=O)O1 (1)
fragment_100.4150 0.001
loss_154.6550 0.001
fragment_164.3950 0.001
fragment_88.0050 0.001
fragment_75.3850 0.001
fragment_102.9750 0.001
fragment_72.1550 0.001
fragment_105.9350 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 22 100 100 0
Organooxygen compound 21 95.5 95.7 0.3
Benzenoid 9 40.9 22.0 18.9
Heteroaromatic compound 5 22.7 5.4 17.4
Aromatic heteropolycyclic compound 5 22.7 10.3 12.4
Organic nitrogen compound 4 18.2 18.5 0.3
Organonitrogen compound 4 18.2 18.9 0.7
Azacycle 3 13.6 9.1 4.5
Organopnictogen compound 3 13.6 14.1 0.5
Carbonyl group 3 13.6 20 6.4
Oxacycle 3 13.6 18.7 5.0
Alcohol 1 4.5 15.8 11.3
Organoheterocyclic compound 1 4.5 15.0 10.5
1-hydroxy-2-unsubstituted benzenoid 1 4.5 3.5 1.1

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_53_Rhodocladonic acid 319.0440 318.0367 None 0.912 0.412
LDB_724_Rhodocladonic acid 319.0454 318.0381 None 0.820 0.838
LDB_277_Rhodocladonic acid 319.0454 318.0381 None 0.698 0.295
LDB_531_Isoskyrin 539.0978 538.0905 None 0.500 0.502
LDB_483_Isousnic acid 345.0974 344.0901 None 0.329 0.502
LDB_640_Nephromopsic acid 327.2535 326.2462 None 0.289 0.503
LDB_552_Secalonic acid A 661.1533 660.1460 None 0.284 0.505
LDB_569_Acaranoic acid 299.2222 298.2149 None 0.259 0.503
LDB_636_Endocrocin 315.0505 314.0432 None 0.230 0.502
LDB_27_Solorinic acid 385.1268 384.1195 None 0.228 0.502
LDB_713_Schizopeltic acid 359.1131 358.1058 None 0.195 0.502
LDB_23_22-hydroxy-7-hopanone 443.3800 442.3727 None 0.147 0.502
LDB_579_Chiodectonic acid 335.0403 334.0330 None 0.132 0.531
LDB_197_Alpha-collatolic acid 527.2281 526.2208 None 0.106 0.502
LDB_515_Pulvinic acid 309.0763 308.0690 None 0.097 0.501
LDB_18_22-hydroxy-6-hopanone 443.3825 442.3752 None 0.097 0.505
LDB_87_"1,6-Dihydroxy-3,8-dimethylxanthone" 257.0805 256.0732 None 0.074 0.506
LDB_665_Lividic acid 523.1944 522.1871 None 0.065 0.501
LDB_718_Olivetonide 249.1127 248.1054 None 0.059 0.502
LDB_96_Mycosporine serinol 262.1279 261.1206 None 0.054 0.501
LDB_612_Fallacinol (Teloschistin) 301.0712 300.0639 None 0.051 0.502
LDB_498_Xanthorin 301.0712 300.0639 None 0.050 0.502

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.