LDB_363_Alpha-collatolic acid -- LDB_363_Alpha-collatolic acid

Return to experiment 200421_LDB_NEG_07
Resolver: mzspec:MS2LDA:TASK-1282:accession:1707177

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_48 0.572 0.399 5 spectra, 3 molecules, 3 classes: 33.3% Cleavage Products of Depsides and Depsidones, 33.3% Diphenylethers, 33.3% Depsidones
motif_27 0.244 0.286 6 spectra, 3 molecules, 2 classes: 66.7% Depsidones, 33.3% Diphenylethers
motif_75 0.131 0.187 4 spectra, 4 molecules, 3 classes: 50.0% Depsidones, 25.0% Diphenylethers, 25.0% Dibenzofuranes

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_383.1550 1000.0 motif_75 (0.141)
motif_27 (0.859)
loss_142.0550 1000.0 motif_48 (0.878)
motif_75 (0.122)
loss_141.0550 712.0 motif_48 (0.885)
motif_75 (0.115)
fragment_384.1550 712.0 motif_48 (1.000)
loss_157.0850 576.0 motif_48 (0.870)
motif_75 (0.036)
motif_27 (0.093)
  • CCCCCC(C)(O)OC=O
fragment_368.1250 576.0 motif_48 (0.758)
motif_75 (0.032)
motif_27 (0.210)
  • CCCCCC(=O)Cc1cc(cc2Oc3ccc(O)cc3OC(=O)c12)OC
fragment_315.1650 559.0 motif_27 (0.999)
fragment_367.1250 361.0 motif_48 (0.999)
loss_158.0850 361.0 motif_48 (1.000)
fragment_285.1150 338.0 motif_27 (0.999)
  • cc1cOc2cccc(CC(=O)CCCCC)c2C(=O)O1
fragment_300.1450 291.0 motif_48 (0.999)
fragment_285.0950 283.0 motif_48 (1.000)
fragment_369.1350 233.0 motif_48 (0.999)
  • CCCCCC(=O)Cc1cc(cc2Oc3ccc(O)cc3OC(=O)c12)OC
loss_156.0750 233.0 motif_48 (1.000)
  • CCCCCC(C)(O)OC=O
loss_43.9850 231.0 motif_86 (1.000)
  • O=CO
fragment_481.2250 231.0 motif_48 (0.656)
motif_27 (0.344)
  • CCCCCC(=O)Cc1cc(cc2Oc3c(cc(O)cc3OC(=O)c12)CC(O)CCCCC)OC
loss_44.9750 227.0 motif_75 (0.999)
fragment_480.2350 227.0 motif_75 (0.999)
fragment_316.1650 203.0 motif_48 (0.999)
fragment_260.1350 169.0 motif_75 (0.999)
fragment_219.1050 148.0 motif_48 (0.688)
motif_75 (0.097)
motif_27 (0.216)
  • CCCCCC(=O)Cc1cc(O)cc(O)c1
fragment_437.2350 143.0 motif_75 (0.468)
motif_27 (0.532)
  • CCCCCC(=O)Cc1cccc(c1)Oc1ccc(O)c2C(=O)OC(CCCCC)Cc12
loss_87.9750 143.0 motif_94 (0.999)
loss_60.0150 118.0 motif_48 (0.112)
motif_27 (0.888)
fragment_465.1950 118.0 motif_48 (0.490)
motif_27 (0.510)
fragment_226.0650 108.0 motif_27 (0.997)
  • CCCCCC1Cc2cc(O)ccc2C(=O)O1
fragment_466.1950 99.0 motif_48 (0.999)
  • CCCCCC(=O)Cc1cccc2Oc3c(cc(O)cc3OC(=O)c12)CC(O)(O)CCCCC
loss_59.0150 99.0 motif_12 (0.921)
motif_27 (0.078)
  • C=O.CO
fragment_165.0250 68.0 motif_48 (0.445)
motif_75 (0.552)
fragment_625.1450 61.0 motif_48 (0.373)
motif_75 (0.624)
fragment_225.0550 60.0 motif_80 (0.993)
fragment_189.0550 54.0 motif_48 (0.016)
motif_75 (0.981)
  • COc1ccc(C=O)c(c1)CC(C)=O
fragment_626.1450 27.0 motif_48 (0.474)
motif_75 (0.519)
fragment_123.0150 22.0 motif_48 (0.052)
motif_75 (0.941)
fragment_137.0350 16.0 motif_48 (0.109)
motif_75 (0.880)
motif_27 (0.010)
fragment_124.0150 15.0 motif_75 (0.988)
fragment_627.1450 9.0 motif_48 (0.530)
motif_75 (0.449)
motif_27 (0.020)
fragment_122.0450 9.0 motif_48 (0.973)
motif_27 (0.020)
fragment_592.2250 6.0 motif_48 (0.960)
motif_27 (0.030)
fragment_109.0350 5.0 motif_48 (0.019)
motif_75 (0.971)
fragment_593.2050 3.0 motif_48 (0.124)
motif_75 (0.839)
motif_27 (0.035)
fragment_111.0150 3.0 motif_48 (0.923)
motif_75 (0.019)
motif_27 (0.056)
fragment_624.1550 2.0 motif_48 (0.015)
motif_75 (0.976)
fragment_693.1250 1.0 motif_48 (0.808)
motif_75 (0.049)
motif_27 (0.138)