LDB_616_Colensoic acid -- LDB_616_Colensoic acid

Return to experiment 200421_LDB_POS_04
Resolver: mzspec:MS2LDA:TASK-1281:accession:1706547

Associated Mass2Motifs

The following table lists all Mass2Motifs that explain features extracted from this fragmentation spectra -- at the threshold specified in the experiment option.

Motif Probability Overlap Score Annotation
motif_70 0.424 0.316 17 spectra, 12 molecules, 4 classes: 50.0% Depsidones, 16.7% Xanthones and bis-Xanthones, 16.7% Quinones, 16.7% Pulvinic Acid Derivatives
motif_82 0.376 0.113 11 spectra, 6 molecules, 4 classes: 33.3% Quinones, 33.3% Depsidones, 16.7% Dibenzofuranes, 16.7% Cleavage Products of Depsides and Depsidones
motif_61 0.096 0.079 8 spectra, 4 molecules, 4 classes: 25.0% Depsones, 25.0% N-Containing Compounds, 25.0% Quinones, 25.0% Depsidones
motif_79 0.081 0.759 49 spectra, 32 molecules, 7 classes: 50.0% Depsidones, 12.5% Quinones, 12.5% Pulvinic Acid Derivatives, 9.4% Dibenzofuranes, 6.2% Acids, 6.2% Cleavage Products of Depsides and Depsidones, 3.1% Chromanes and Chromones

Fragmentation Spectrum Plot

The fragmentation spectrum of this molecule is plotted below, alongside associated Mass2Motifs. Features (fragments and losses) explained by the associated Mass2Motif are coloured in red, while the parent ion is coloured in blue.

Molecule Plot

Features

The following table lists all features extracted from this fragmentation spectra -- alongside Mass2Motifs that explain these features at the threshold specified in the experiment option. The column MAGMa Substructure Annotation shows substructures annotations from MAGMa. Hovering over each MAGMa substructure shows the plots of 10 random documents containing the substructure.

Name Intensity Mass2Motif (prob) MAGMa Substructure Annotation
fragment_383.1850 1000.0 motif_82 (1.000)
  • CCCCCc1cc(O)cc2OC(=O)c3c(cc(O)cc3Oc12)CCCCC
loss_92.0450 1000.0 motif_70 (1.000)
fragment_443.2050 231.0 motif_61 (0.998)
  • CCCCCc1cc(OC)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2
loss_32.0250 231.0 motif_79 (0.998)
loss_50.0350 123.0 motif_79 (0.501)
motif_82 (0.488)
motif_61 (0.011)
fragment_425.1950 123.0 motif_70 (0.770)
motif_82 (0.208)
motif_61 (0.022)
  • CCCCCc1cc(cc2Oc3c(ccc(C(=O)O)c3CCCCC)OC(=O)c12)OC
loss_76.0150 70.0 motif_70 (0.867)
motif_61 (0.131)
fragment_399.2150 70.0 motif_70 (0.680)
motif_61 (0.319)
  • CCCCCc1cc(O)cc2OC(=O)c3c(cc(cc3Oc12)OC)CCCCC
loss_18.0150 69.0 motif_53 (1.000)
  • O
fragment_457.2250 69.0 motif_61 (0.999)
fragment_273.1450 62.0 motif_82 (0.998)
fragment_355.1150 59.0 motif_82 (0.999)
  • CCCCCc1c(ccc2OC(=O)c3ccc(cc3Oc21)OC)C(=O)O
loss_120.1150 59.0 motif_70 (0.999)
fragment_357.2050 47.0 motif_82 (0.999)
  • CCCCCc1cc(cc(c1)Oc1cccc(C(=O)O)c1CCC)OC
loss_118.0250 47.0 motif_70 (0.995)
loss_146.0250 47.0 motif_79 (0.054)
motif_70 (0.945)
fragment_329.2150 47.0 motif_82 (0.999)
  • cc1OC(=O)c2c(cccc2Oc1cCCCCC)CCCCC
fragment_355.1850 39.0 motif_70 (0.962)
motif_82 (0.036)
loss_120.0450 39.0 motif_70 (0.999)
fragment_326.1250 35.0 motif_70 (0.958)
motif_82 (0.040)
loss_149.1150 35.0 motif_70 (0.991)
fragment_217.0850 17.0 motif_82 (0.623)
motif_61 (0.374)
  • CCCCCc1cc(ccc1C=O)OC=O
fragment_164.0450 16.0 motif_82 (1.000)
  • COc1ccc(C(=O)O)c(C)c1
fragment_329.1350 14.0 motif_82 (0.833)
motif_61 (0.163)
  • CCCCCc1cc(O)cc2OC(=O)c3ccc(cc3Oc12)OC
loss_146.0950 14.0 motif_70 (0.998)
fragment_300.1350 12.0 motif_82 (0.998)
loss_175.0950 12.0 motif_70 (0.889)
motif_82 (0.107)
fragment_457.1850 11.0 motif_28 (0.995)
loss_18.0550 11.0 motif_70 (0.880)
motif_82 (0.115)
fragment_196.0750 9.0 motif_70 (0.858)
motif_82 (0.136)
  • CCCc1cc(O)cc(O)c1C(=O)O
fragment_270.0550 7.0 motif_70 (0.149)
motif_82 (0.850)
fragment_221.1150 6.0 motif_61 (0.994)
  • CCCCCc1cc(ccc1C(=O)O)OC
fragment_175.0750 6.0 motif_82 (0.999)
  • CCCc1cc(ccc1C=O)OC
fragment_163.0650 4.0 motif_70 (0.746)
motif_82 (0.241)
fragment_137.0250 3.0 motif_70 (0.079)
motif_28 (0.435)
motif_82 (0.047)
motif_61 (0.436)
  • O=C(O)c1ccccc1O
fragment_137.0650 3.0 motif_70 (0.701)
motif_82 (0.281)
motif_61 (0.010)