Mass2Motif: motif_17

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: 15 spectra, 12 molecules, 5 classes: 33.3% Terpenoids : Triterpenes, 33.3% Depsidones, 16.7% Quinones, 8.3% Diphenylethers, 8.3% Pulvinic Acid Derivatives

Short Annotation: 15 spectra, 12 molecules, 5 classes: 33.3% Terpenoids : Triterpenes, 33.3% Depsidones, 16.7% Quinones, 8.3% Diphenylethers, 8.3% 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 0.9608807971443438. 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_78.0350 0.322
  • CC(=O)O.O (4)
  • CO.CO.O (1)
  • CC=O.O.O (1)
  • CO.O=CO (1)
Show More
fragment_261.0550 0.088
  • O=C1Oc2ccccc2C1=CC(O)=Cc1ccccc1 (2)
  • cccc(c)C1C(=O)C=C(C(=O)C=1O)c1ccccc1 (1)
loss_50.0350 0.058
  • C.O.O (1)
  • CO.O (1)
fragment_285.0450 0.058
  • COC1=CC(=O)c2c(cc3CC(C)OC(=O)c3c2O)C1=O (1)
  • Cc1cc(O)c(C=O)c2Oc3ccc(O)cc3OC(=O)c12 (1)
fragment_317.0650 0.050
  • COC1=CC(=O)c2cc3C(=O)OC(C)C(OC)c3c(O)c2C1=O (1)
fragment_277.0350 0.029
  • COC1c2c(O)c(C=O)c(C=O)c(O)c2C(=O)OC1C (1)
loss_58.0450 0.029
  • C=COC (1)
fragment_257.0450 0.025
  • cc(C)c1cOC(=O)c2c(C)cc(O)c(C=O)c2O1 (1)
  • CC1Cc2cc3C(=O)C=CC(=O)c3c(O)c2C(=O)O1 (1)
  • cc(C)c1cOc2c(C=O)c(O)cc(C)c2C(=O)O1 (1)
fragment_203.0350 0.022
  • O=CC(O)=C(C(=O)CO)c1ccccc1 (1)
  • C=C(O)C(O)=C1C(=O)Oc2ccccc21 (1)
loss_136.0550 0.021
loss_104.0150 0.020
  • CC(=O)O.O=CO (1)
  • CC.O.O.O=CO (1)
fragment_233.0550 0.018
  • ccc(c)C1=CC(=O)C(=CC1=O)c1ccccc1 (1)
fragment_321.0750 0.017
fragment_303.0550 0.015
  • Cc1cc(O)cc2Oc3cc(C(=O)O)c(O)cc3OC(=O)c12 (2)
loss_106.0250 0.014
loss_32.0150 0.013
fragment_355.0850 0.011
  • COc1cc(C)c2C(=O)Oc3c(C)cc4C(=O)OCc4c3Oc2c1C=O (1)
loss_93.0550 0.010
fragment_205.0650 0.010
fragment_289.0450 0.010
  • O=C1OC(C=C1c1ccccc1)=C1C(=O)Oc2ccccc21 (2)
fragment_303.0450 0.009
  • COC1=CC(=O)c2c(O)c3C(=O)OC(C)Cc3c(O)c2C1=O (1)
fragment_242.0250 0.008
loss_76.0150 0.007
loss_134.0250 0.007
loss_64.0150 0.007
fragment_231.0650 0.007
  • Ccc1cOc2c(C=O)ccc(C)c2C(=O)O1 (1)
  • CccOC(=O)c1cc(C=O)c(cc1C)OC (1)
fragment_373.0950 0.006
  • COc1cc(C)c(cc1C=O)C(=O)Oc1cc2c(C(=O)OC2O)c(O)c1C (1)
fragment_343.0850 0.005
  • COc1cc(C)cc(Oc2cc(C)c(O)c3C(=O)OC(O)c23)c1C=O (1)
loss_118.0450 0.005
  • OC=Cc1ccccc1 (1)
loss_188.0350 0.005
loss_122.0250 0.005
fragment_297.0750 0.004
  • COc1cc(C)c2C(=O)Oc3c(C)cccc3Oc2c1C=O (1)
loss_166.0650 0.004
fragment_173.0250 0.004
  • O=CC(O)=C(C=O)c1ccccc1 (1)
  • O=C1Oc2ccccc2C1=CCO (1)
fragment_221.0450 0.003
loss_162.0350 0.003
  • O=C1Oc2ccccc2C1=CO (1)
loss_121.0450 0.003
  • COCC(C)O.O.O (1)
loss_149.0450 0.003
  • COC(C=O)=CC=O.O.O (1)
fragment_214.0250 0.003
  • COC1=CC(=O)c2cc(C=O)ccc2C1=O (1)
loss_74.0050 0.003
fragment_161.0250 0.003
  • O=C(O)C(=CO)c1ccccc1 (2)
loss_124.0350 0.002
fragment_265.0850 0.002
  • O=C(C(O)=Cc1ccccc1)C(=CO)c1ccccc1 (1)
  • O=C1Oc2ccccc2C1=CC(O)=Cc1ccccc1 (1)
fragment_186.0350 0.002
  • COC1c2ccccc2C(=O)OC1C (1)
loss_178.0650 0.002
fragment_189.0150 0.002
  • O=COC=C1C(=O)Oc2ccccc21 (2)
loss_99.9850 0.001
fragment_193.0550 0.001
  • COc1cc(C)c(cc1C=O)C(=O)O (1)
fragment_295.0650 0.001
  • COc1cc(C)c2C(=O)Oc3c(C)cccc3Oc2c1C=O (1)
fragment_103.9550 0.001
fragment_391.1050 0.001
fragment_90.5150 0.001
fragment_91.0550 0.001
  • Cc1ccccc1 (3)
fragment_145.0250 0.001
  • O=CC(=CO)c1ccccc1 (2)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 15 100 100 0
Organooxygen compound 15 100 95.7 4.3
Organoheterocyclic compound 3 20 15.0 5.0
Oxacycle 3 20 18.7 1.3
Alcohol 3 20 15.8 4.2
Benzenoid 1 6.7 22.0 15.3
Heteroaromatic compound 1 6.7 5.4 1.3
Aromatic heteropolycyclic compound 1 6.7 10.3 3.7
Organic nitrogen compound 1 6.7 18.5 11.9
Organopnictogen compound 1 6.7 14.1 7.4
Organonitrogen compound 1 6.7 18.9 12.3
Carbonyl group 1 6.7 20 13.3
Aliphatic homopolycyclic compound 1 6.7 0.8 5.9

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_429_Polyporic acid 339.0869 338.0796 None 0.920 0.613
LDB_290_Calycin 339.0869 338.0796 None 0.915 0.615
LDB_657_Methoxyhaemoventosine 335.0767 334.0694 None 0.848 0.603
LDB_22_Methoxyhaemoventosine 335.0751 334.0678 None 0.742 0.549
LDB_274_Stictic acid 419.0978 418.0905 None 0.660 0.421
LDB_296_Calycin 307.0606 306.0533 None 0.354 0.135
LDB_106_Virensic acid 391.1029 390.0956 None 0.345 0.166
LDB_452_Lobariolcarboxylic acid (Lobarin) 475.1968 474.1895 None 0.116 0.339
LDB_111_"2alpha-acetoxy-3beta,22alpha-stictandiol" 503.4100 502.4027 None 0.114 0.306
LDB_163_Physodalic acid 417.0822 416.0749 None 0.109 0.407
LDB_82_"2a-Acetoxy-3,22-stictandione" 499.3713 498.3641 None 0.104 0.322
LDB_217_"2a-Acetoxy-3,22-stictandione" 499.3787 498.3714 None 0.078 0.322
LDB_256_Argopsin 429.0508 428.0435 None 0.073 0.335
LDB_116_"25-Acetoxy-20(S),24(R)-epoxy-3-oxodammarane" 501.3944 500.3871 None 0.068 0.322
LDB_133_Diacetylpyxinol 561.4155 560.4083 None 0.058 0.260

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.