LDB_527_Physodic acid -- LDB_527_Physodic acid

Return to experiment 200421_LDB_NEG_07
Resolver: mzspec:MS2LDA:TASK-1282:accession:1707428

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_32 0.486 0.205 16 spectra, 9 molecules, 5 classes: 33.3% Paraconic acids, 22.2% Pulvinic Acid Derivatives, 22.2% Xanthones and bis-Xanthones, 11.1% Cleavage Products of Depsides and Depsidones, 11.1% Depsidones
motif_28 0.346 0.531 10 spectra, 3 molecules, 3 classes: 33.3% Cleavage Products of Depsides and Depsidones, 33.3% Depsidones, 33.3% Depsides (Didepsides)
motif_86 0.082 0.981 117 spectra, 64 molecules, 11 classes: 25.0% Paraconic acids, 23.4% Depsidones, 15.6% Cleavage Products of Depsides and Depsidones, 9.4% Quinones, 6.2% Dibenzofuranes, 6.2% Acids, 4.7% Pulvinic Acid Derivatives, 3.1% Diphenylethers, 3.1% Xanthones and bis-
motif_94 0.056 0.748 59 spectra, 30 molecules, 6 classes: 43.3% Depsidones, 30.0% Paraconic acids, 10.0% Quinones, 6.7% Dibenzofuranes, 6.7% Acids, 3.3% Cleavage Products of Depsides and Depsidones

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
loss_43.9850 1000.0 motif_86 (1.000)
  • O=CO
fragment_425.1950 1000.0 motif_28 (1.000)
  • CCCCCC(=O)Cc1cc(O)cc2Oc3c(cc(O)cc3OC(=O)c12)CCCCC
loss_42.9750 999.0 motif_86 (0.032)
motif_32 (0.967)
fragment_426.2050 999.0 motif_32 (1.000)
fragment_381.2050 705.0 motif_28 (1.000)
  • CCCCCC(=O)Cc1cc(O)cc(c1)Oc1ccc(O)cc1CCCCC
loss_87.9750 705.0 motif_94 (1.000)
  • O=CO.O=CO
fragment_382.2350 693.0 motif_32 (1.000)
loss_86.9450 693.0 motif_32 (1.000)
loss_86.0050 675.0 motif_32 (1.000)
  • CC.O.O=CO
fragment_383.1850 675.0 motif_28 (1.000)
  • CCCCCC(=O)Cc1cc(O)cc(c1)Oc1cccc(C(=O)O)c1CCC
loss_84.9950 647.0 motif_28 (0.718)
motif_32 (0.282)
  • O=C(O)ccO
fragment_384.1950 647.0 motif_32 (1.000)
  • cc1OC(=O)c2c(cc(O)cc2Oc1cCCCCC)CC(=O)CCCCC
fragment_451.1750 393.0 motif_28 (0.995)
loss_18.0050 393.0 motif_28 (0.066)
motif_63 (0.934)
fragment_284.1350 250.0 motif_32 (0.999)
loss_185.0450 250.0 motif_32 (0.999)
fragment_325.1450 221.0 motif_32 (0.999)
loss_144.0450 221.0 motif_32 (0.999)
loss_186.0550 216.0 motif_28 (0.999)
fragment_283.1350 216.0 motif_28 (1.000)
fragment_285.1150 99.0 motif_28 (1.000)
  • cc1cOc2cccc(CC(=O)CCCCC)c2C(=O)O1
loss_184.0750 99.0 motif_28 (0.999)
  • CCCCCcc(cO)C(=O)O.O
fragment_324.1350 87.0 motif_28 (1.000)
loss_145.0450 87.0 motif_28 (1.000)
fragment_226.0650 86.0 motif_28 (0.999)
fragment_286.1150 78.0 motif_32 (0.998)
loss_183.0650 78.0 motif_32 (0.998)
fragment_247.0950 71.0 motif_28 (1.000)
  • CCCCCC(=O)Cc1cc(O)ccc1C(=O)O
fragment_227.0750 58.0 motif_32 (0.997)
  • CCCCCC(=O)Cc1cccc(O)c1C=O
fragment_149.0250 35.0 motif_28 (0.999)
fragment_225.0650 32.0 motif_32 (0.995)
fragment_133.1050 30.0 motif_28 (0.999)
fragment_569.1150 22.0 motif_32 (0.993)
fragment_161.0350 20.0 motif_28 (0.859)
motif_32 (0.140)
fragment_134.1050 17.0 motif_28 (0.677)
motif_32 (0.321)
fragment_123.0450 11.0 motif_28 (0.995)
fragment_105.0350 7.0 motif_32 (0.995)
fragment_570.1150 6.0 motif_28 (0.021)
motif_32 (0.974)
fragment_537.1750 5.0 motif_28 (0.025)
motif_32 (0.969)
fragment_571.1150 2.0 motif_28 (0.059)
motif_32 (0.928)
fragment_601.1450 2.0 motif_28 (0.994)
fragment_614.1050 2.0 motif_28 (0.059)
motif_32 (0.928)
fragment_81.0350 1.0 motif_28 (0.998)
fragment_637.0950 1.0 motif_28 (0.104)
motif_63 (0.013)
motif_32 (0.871)