Mass2Motif: motif_70

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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: 17 spectra, 12 molecules, 4 classes: 50.0% Depsidones, 16.7% Xanthones and bis-Xanthones, 16.7% Quinones, 16.7% Pulvinic Acid Derivatives

Short Annotation: 17 spectra, 12 molecules, 4 classes: 50.0% Depsidones, 16.7% Xanthones and bis-Xanthones, 16.7% Quinones, 16.7% Pulvinic Acid Derivatives

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 0.968490257295421. 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_92.0450 0.226
  • CO.COC=O (1)
loss_148.0350 0.052
loss_150.0650 0.033
fragment_205.0450 0.032
  • COC(=O)C(=COC=O)c1ccccc1 (2)
fragment_425.1950 0.027
  • CCCCCc1cc(cc2Oc3c(ccc(C(=O)O)c3CCCCC)OC(=O)c12)OC (2)
loss_27.9850 0.024
fragment_227.0850 0.024
fragment_301.0750 0.024
  • COC1=CC(=O)C(=O)c2cc3oc(C)cc(=O)c3c(OC)c21 (1)
loss_77.9750 0.024
loss_76.0150 0.024
fragment_145.0250 0.022
  • O=CC(=CO)c1ccccc1 (2)
  • C=C(C(=O)O)c1ccccc1 (1)
fragment_256.0750 0.022
loss_101.9850 0.022
fragment_153.0750 0.022
loss_120.0450 0.021
fragment_209.0550 0.021
  • O=C1c2ccccc2C(=O)c2ccccc21 (1)
fragment_181.0450 0.019
  • COc1ccc(C=O)c(O)c1OC (1)
loss_74.0250 0.018
fragment_323.0850 0.018
loss_32.0350 0.018
fragment_121.0150 0.016
loss_134.0450 0.016
loss_102.8950 0.014
fragment_152.1750 0.014
loss_64.0550 0.012
  • CO.CO (1)
fragment_171.0850 0.012
loss_83.9850 0.012
loss_120.0150 0.011
fragment_135.0450 0.011
loss_57.0250 0.011
fragment_323.0950 0.010
  • COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 (1)
loss_118.0250 0.009
loss_44.0150 0.008
fragment_177.0550 0.007
  • COC(=O)C(=CO)c1ccccc1 (2)
loss_178.0650 0.007
  • COC(=O)C(=CO)c1ccccc1 (2)
fragment_279.1050 0.007
  • COc1ccccc1C=C1C=C(C(=O)O1)c1ccccc1 (2)
  • COC(=O)C(=CC(O)=Cc1ccccc1)c1ccccc1 (1)
loss_120.1150 0.006
loss_43.0050 0.006
fragment_399.2150 0.005
  • CCCCCc1cc(O)cc2OC(=O)c3c(cc(cc3Oc12)OC)CCCCC (2)
loss_146.0250 0.005
loss_76.9650 0.005
fragment_257.0850 0.005
loss_134.9750 0.004
fragment_121.0650 0.004
  • OC=Cc1ccccc1 (1)
loss_158.1150 0.003
fragment_326.1150 0.003
  • CCCCCc1cc(O)cc2OC(=O)c3ccc(cc3Oc12)OC (1)
fragment_441.2250 0.003
fragment_199.0750 0.003
loss_119.9850 0.003
fragment_214.0650 0.003
fragment_149.0550 0.003
  • O=CC(=CO)c1ccccc1 (1)
fragment_327.1250 0.003
  • CCCCCc1cc(O)cc2OC(=O)c3ccc(cc3Oc12)OC (1)
loss_157.1150 0.003
fragment_467.2050 0.002
loss_146.0950 0.002
fragment_371.1450 0.002
  • CCCCCc1c2Oc3cccc(CC)c3C(=O)Oc2cc(O)c1C(=O)O (1)
loss_113.0850 0.002
loss_169.0750 0.002
fragment_117.0350 0.002
  • OC=Cc1ccccc1 (2)
loss_113.0150 0.002
fragment_371.2250 0.002
  • CCCCCc1cccc(c1)Oc1ccc(O)c(C(=O)O)c1CCCCC (1)
loss_87.1050 0.002
fragment_105.0750 0.002
  • C=Cc1ccccc1 (1)
fragment_323.1150 0.002
loss_32.0050 0.002
loss_164.0350 0.001
fragment_191.0850 0.001
loss_147.0350 0.001
fragment_208.0850 0.001
loss_149.1150 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 17 100 100 0
Organooxygen compound 17 100 95.7 4.3
Benzenoid 5 29.4 22.0 7.4
Organoheterocyclic compound 4 23.5 15.0 8.5
Oxacycle 4 23.5 18.7 4.9
Carbonyl group 3 17.6 20 2.4
Organic nitrogen compound 3 17.6 18.5 0.9
Organonitrogen compound 3 17.6 18.9 1.3
Azacycle 2 11.8 9.1 2.6
Organopnictogen compound 2 11.8 14.1 2.3
Alcohol 2 11.8 15.8 4.1
Secondary alcohol 1 5.9 7.7 1.8
Oxane 1 5.9 2.7 3.2

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_51_Chrysophanol 255.0646 254.0573 None 0.925 0.256
LDB_586_Canarione dimethylether 601.1346 600.1273 None 0.794 0.036
LDB_717_Vulpinic acid 355.1182 354.1109 None 0.705 0.490
LDB_249_Vulpinic acid 355.1182 354.1109 None 0.676 0.459
LDB_645_2-Chloronorlichexanthone 334.0482 333.0409 None 0.637 0.086
LDB_687_Colensoic acid 484.2335 483.2262 None 0.630 0.070
LDB_616_Colensoic acid 475.2332 474.2259 None 0.424 0.316
LDB_337_Physodic acid 503.2281 502.2208 None 0.311 0.271
LDB_301_3-Methoxycolensoic acid 505.2438 504.2365 None 0.244 0.288
LDB_307_Lobaric acid 489.2125 488.2052 None 0.229 0.246
LDB_695_3-Methoxycolensoic acid 505.2438 504.2365 None 0.180 0.281
LDB_624_Lobaric acid 489.2125 488.2052 None 0.150 0.248
LDB_589_Leprapinic acid methyl ether 399.1444 398.1371 None 0.073 0.219
LDB_387_Leprapinic acid methyl ether 399.1444 398.1371 None 0.060 0.219
LDB_8_Secalonic acid A 671.1976 670.1903 None 0.053 0.136
LDB_686_Gangaleoidin 413.0195 412.0122 None 0.053 0.291
LDB_106_Virensic acid 391.1029 390.0956 None 0.051 0.277

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.