Mass2Motif: motif_27

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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: 9 spectra, 3 molecules, 3 classes: 33.3% Terpenoids : Diterpenes, 33.3% Xanthones and bis-Xanthones, 33.3% Pulvinic Acid Derivatives

Short Annotation: 9 spectra, 3 molecules, 3 classes: 33.3% Terpenoids : Diterpenes, 33.3% Xanthones and bis-Xanthones, 33.3% 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 0.9651530348811014. 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_251.1050 0.131
fragment_335.0950 0.113
  • COC(=O)C(=C1C=C(C(=O)O1)c1ccccc1)c1ccccc1OC (7)
fragment_279.1050 0.068
  • COc1ccccc1C=C1C=C(C(=O)O1)c1ccccc1 (6)
fragment_307.0950 0.047
  • COC1C(=Cc2ccccc2OC)OC(=O)C=1c1ccccc1 (6)
fragment_189.0550 0.045
  • C=C(C(=O)OC)c1ccccc1OC (6)
loss_64.0550 0.035
loss_148.0350 0.034
fragment_161.0550 0.027
  • COC=C(C=O)c1ccccc1 (6)
loss_116.0150 0.027
fragment_367.1150 0.022
  • COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1OC)c1ccccc1OC (4)
loss_110.1250 0.021
fragment_163.1250 0.021
fragment_354.1950 0.021
loss_41.8450 0.021
loss_120.0450 0.020
loss_164.1550 0.019
  • C.CCC12C=C(C)C(CCC1)C2 (1)
loss_124.1250 0.016
  • CC1CCCC(C)(C)C1 (1)
loss_88.0150 0.016
  • CO.COC=O (2)
loss_166.1650 0.014
loss_56.0550 0.013
fragment_313.1650 0.011
loss_82.8750 0.011
loss_178.0650 0.011
  • COC=C(C(=O)O)c1ccccc1 (2)
fragment_217.1950 0.010
  • CCC1(C)CCCC23C=C(C)C(CCC12)C3 (1)
fragment_149.1350 0.010
  • CCC12C=C(C)C(CCC1)C2 (1)
fragment_121.3750 0.009
loss_151.8750 0.009
fragment_115.0550 0.009
fragment_219.0650 0.009
  • COC1=CC(=O)OC1=Cc1ccccc1O (1)
loss_154.1850 0.008
fragment_119.0750 0.008
fragment_105.0750 0.007
  • C=Cc1ccccc1 (1)
loss_168.1850 0.007
loss_18.0450 0.007
fragment_255.2150 0.007
loss_23.8350 0.007
fragment_372.2050 0.007
loss_98.0550 0.006
fragment_175.1950 0.006
fragment_191.0750 0.006
  • C=C(C(=O)OC)c1ccccc1OC (1)
loss_84.0850 0.005
fragment_189.1650 0.005
loss_180.0850 0.005
loss_70.0850 0.004
fragment_203.1650 0.004
fragment_145.0250 0.004
  • C=C(C(=O)O)c1ccccc1 (4)
fragment_331.1850 0.004
loss_64.8650 0.004
loss_180.0750 0.003
fragment_105.0350 0.003
  • Cc1ccccc1O (4)
fragment_103.0550 0.003
  • C=Cc1ccccc1 (5)
fragment_156.9850 0.003
fragment_170.9950 0.002
fragment_91.9650 0.002
fragment_173.0150 0.002
fragment_292.0750 0.002
  • COc1ccccc1C=C1OC(=O)C(=C1O)c1ccccc1 (5)
loss_160.0350 0.002
fragment_118.0450 0.002
  • O=CCc1ccccc1 (3)
fragment_208.0850 0.001
fragment_91.0550 0.001
  • Cc1ccccc1 (3)
loss_92.0450 0.001
  • CO.COC=O (1)
fragment_207.0750 0.001
fragment_354.2250 0.001
loss_41.8150 0.001
fragment_98.9650 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 9 100 100 0
Organooxygen compound 9 100 95.7 4.3
Benzenoid 5 55.6 22.0 33.5
Organoheterocyclic compound 1 11.1 15.0 3.9
Organic nitrogen compound 1 11.1 18.5 7.4
Organopnictogen compound 1 11.1 14.1 3.0
Organonitrogen compound 1 11.1 18.9 7.8
Aromatic heteropolycyclic compound 1 11.1 10.3 0.8

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_735_"2,4-Dichlorolichexanthone" 396.0406 395.0333 None 1.000 0.095
LDB_244_Leprapinic acid methyl ether 750.2551 749.2479 None 1.000 0.477
LDB_387_Leprapinic acid methyl ether 399.1444 398.1371 None 0.933 0.581
LDB_589_Leprapinic acid methyl ether 399.1444 398.1371 None 0.883 0.573
LDB_343_Leprapinic acid methyl ether 367.1182 366.1109 None 0.879 0.546
LDB_86_Isokaurane 273.2534 272.2461 None 0.836 0.212
LDB_534_Leprapinic acid methyl ether 367.1182 366.1109 None 0.644 0.474
LDB_341_Leprapinic acid methyl ether 384.1447 383.1374 None 0.531 0.476
LDB_704_Leprapinic acid methyl ether 389.1001 388.0928 None 0.287 0.309

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.