Mass2Motif: motif_47

Return to experiment 200421_LDB_POS_04

Mass2Motif Annotation

The following are the full annotation and the short annotation (used for network visualisation) assigned to this Mass2Motif.

Annotation: 13 spectra, 9 molecules, 7 classes: 22.2% Xanthones and bis-Xanthones, 22.2% Pulvinic Acid Derivatives, 11.1% Mycosporines, 11.1% Terpenoids : Triterpenes, 11.1% N-Containing Compounds, 11.1% Chromanes and Chromones, 11.1% Quinones

Short Annotation: 13 spectra, 9 molecules, 7 classes: 22.2% Xanthones and bis-Xanthones, 22.2% Pulvinic Acid Derivatives, 11.1% Mycosporines, 11.1% Terpenoids : Triterpenes, 11.1% N-Containing Compounds, 11.1% Chromanes and Chromones, 11.1% Quinones

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 0.9517163880915027. 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_287.0650 0.102
fragment_331.0550 0.064
loss_157.0750 0.047
fragment_188.0650 0.039
loss_113.0850 0.038
loss_191.0550 0.026
fragment_274.0850 0.026
fragment_293.0250 0.026
  • Cc1cc(O)cc2oc3cc(O)c(Cl)c(O)c3c(=O)c12 (1)
loss_43.9650 0.026
fragment_295.0150 0.026
loss_100.0150 0.026
fragment_225.1250 0.026
loss_34.9650 0.026
fragment_258.0550 0.026
fragment_559.1450 0.026
loss_18.0250 0.026
fragment_485.3750 0.026
loss_147.0650 0.021
loss_191.0650 0.020
fragment_154.0850 0.020
fragment_277.0250 0.017
loss_59.9550 0.017
loss_20.0050 0.012
fragment_458.1250 0.012
loss_57.9750 0.007
fragment_279.0050 0.007
loss_105.2950 0.006
fragment_405.9050 0.006
fragment_109.0950 0.006
fragment_249.0350 0.006
loss_87.9550 0.006
loss_36.0050 0.005
fragment_91.9650 0.005
loss_63.9650 0.005
fragment_250.0050 0.005
fragment_229.0550 0.005
fragment_247.0150 0.005
loss_28.0050 0.004
fragment_450.1250 0.004
fragment_467.3950 0.004
loss_96.0350 0.004
fragment_142.0650 0.004
fragment_107.1750 0.003
fragment_219.0150 0.003
  • cc1c(=O)c2c(C)cccc2oc1cCl (1)
fragment_253.2850 0.003
loss_190.8550 0.003
fragment_211.2050 0.003
fragment_349.0050 0.003
loss_129.1250 0.003
fragment_119.2150 0.003
loss_142.3150 0.003
fragment_301.8350 0.003
fragment_102.6550 0.003
fragment_391.9250 0.003
fragment_98.4650 0.003
loss_52.2150 0.003
fragment_59.2250 0.003
fragment_281.1550 0.003
loss_162.9850 0.003
fragment_66.0250 0.003
loss_125.6750 0.003
fragment_318.4750 0.003
loss_141.9850 0.003
loss_106.0150 0.003
fragment_187.0050 0.003
loss_105.6350 0.003
fragment_338.5050 0.003
fragment_67.5350 0.003
fragment_134.3450 0.003
loss_78.0250 0.002
loss_42.7850 0.002
fragment_401.3550 0.002
fragment_52.9050 0.002
loss_46.8450 0.002
fragment_397.3050 0.002
fragment_186.6650 0.002
loss_31.0650 0.002
fragment_413.0750 0.002
fragment_206.7050 0.002
loss_108.9650 0.002
fragment_184.0550 0.002
fragment_149.1250 0.002
fragment_193.4650 0.002
fragment_277.2250 0.002
loss_105.0850 0.002
fragment_220.0550 0.002
fragment_462.1550 0.002
loss_46.0450 0.002
fragment_279.0950 0.002
loss_33.0350 0.001
fragment_292.1050 0.001
loss_130.0850 0.001
fragment_195.0550 0.001
loss_146.0550 0.001
fragment_467.8950 0.001
loss_164.9550 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 13 100 100 0
Organooxygen compound 13 100 95.7 4.3
Organoheterocyclic compound 4 30.8 15.0 15.7
Oxacycle 4 30.8 18.7 12.1
Benzenoid 4 30.8 22.0 8.8
Aromatic heteropolycyclic compound 3 23.1 10.3 12.7
Carbonyl group 2 15.4 20 4.6
Alcohol 2 15.4 15.8 0.5
Organic nitrogen compound 2 15.4 18.5 3.1
Organopnictogen compound 2 15.4 14.1 1.3
Organonitrogen compound 2 15.4 18.9 3.5
1-hydroxy-2-unsubstituted benzenoid 1 7.7 3.5 4.2
Heteroaromatic compound 1 7.7 5.4 2.3
Secondary alcohol 1 7.7 7.7 0.0

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_356_Norepanorin 444.1423 443.1350 None 1.000 0.353
LDB_574_Norrhizocarpic acid 478.1267 477.1194 None 1.000 0.285
LDB_699_2-Chloronorlichexanthone 336.9856 335.9783 None 1.000 0.113
LDB_185_Norrhizocarpic acid 478.1267 477.1194 None 1.000 0.262
LDB_715_Norepanorin 444.1423 443.1350 None 1.000 0.272
LDB_692_Hypothallin 511.1999 510.1926 None 1.000 0.038
LDB_3_Canarione 567.0539 566.0466 None 1.000 0.026
LDB_637_Mycosporine glutaminol 325.1376 324.1303 None 0.985 0.066
LDB_34_4-Chloronorlichexanthone 293.0202 292.0129 None 0.843 0.089
LDB_334_Acetylloboridin 1095.2958 1094.2885 None 0.799 0.026
LDB_74_"25-Acetoxy-3b-hydroxy-20(S),24(R)-epoxydammarane" 503.4000 502.3927 None 0.640 0.082
LDB_266_Norrhizocarpic acid 933.2635 932.2562 None 0.199 0.205
LDB_463_Norepanorin 865.2948 864.2875 None 0.152 0.166

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.