LDB_423_Physodic acid -- LDB_423_Physodic acid

Return to experiment 200421_LDB_NEG_07
Resolver: mzspec:MS2LDA:TASK-1282:accession:1706843

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_28 0.697 0.601 10 spectra, 3 molecules, 3 classes: 33.3% Cleavage Products of Depsides and Depsidones, 33.3% Depsidones, 33.3% Depsides (Didepsides)
motif_15 0.303 0.844 41 spectra, 27 molecules, 8 classes: 48.1% Depsidones, 25.9% Paraconic acids, 7.4% Acids, 3.7% Pulvinic Acid Derivatives, 3.7% Cleavage Products of Depsides and Depsidones, 3.7% Depsides (Tridepsides), 3.7% Diphenylethers, 3.7% Xanthones and bis-Xanthones

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_76.0150 1000.0 motif_15 (1.000)
fragment_425.1950 1000.0 motif_28 (1.000)
  • CCCCCC(=O)Cc1cc(O)cc2Oc3c(cc(O)cc3OC(=O)c12)CCCCC
loss_94.0250 808.0 motif_15 (0.442)
motif_28 (0.558)
fragment_407.1850 808.0 motif_28 (1.000)
  • CCCCCC(=O)Cc1cccc2Oc3c(cc(O)cc3OC(=O)c12)CCCCC
fragment_381.2050 401.0 motif_28 (1.000)
  • CCCCCC(=O)Cc1cc(O)cc(c1)Oc1ccc(O)cc1CCCCC
loss_120.0050 401.0 motif_15 (1.000)
loss_18.0150 376.0 motif_28 (0.996)
  • O
fragment_483.2050 376.0 motif_28 (1.000)
fragment_383.1850 217.0 motif_28 (1.000)
  • CCCCCC(=O)Cc1cc(O)cc(c1)Oc1cccc(C(=O)O)c1CCC
loss_118.0250 217.0 motif_15 (0.993)
fragment_451.1750 198.0 motif_28 (1.000)
  • CCCCCC(=O)Cc1cc(O)cc2Oc3c(ccc(C(=O)O)c3CCCCC)OC(=O)c12
loss_50.0350 198.0 motif_15 (0.608)
motif_28 (0.392)
fragment_283.1350 153.0 motif_28 (1.000)
fragment_247.0950 132.0 motif_28 (1.000)
  • CCCCCC(=O)Cc1cc(O)ccc1C(=O)O
fragment_469.1850 126.0 motif_28 (1.000)
  • CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2
loss_32.0250 126.0 motif_15 (1.000)
fragment_354.1050 74.0 motif_28 (0.999)
  • CCCCCc1c2Oc3cccc(C)c3C(=O)Oc2cc(O)c1C(=O)O
loss_147.1050 74.0 motif_28 (1.000)
fragment_357.2050 70.0 motif_28 (1.000)
  • CCCCCcc1cOC(=O)c2c(cc(O)cc2O1)CCCCCCC
loss_144.0050 70.0 motif_28 (0.999)
loss_174.0850 67.0 motif_28 (0.999)
fragment_327.1250 67.0 motif_28 (1.000)
  • CCCCCc1cc(O)cc2OC(=O)c3c(C)cc(O)cc3Oc12
fragment_259.1350 62.0 motif_28 (1.000)
  • ccOC(=O)c1ccccc1CC(=O)CCCCC
fragment_149.0250 46.0 motif_28 (1.000)
fragment_285.1150 42.0 motif_28 (1.000)
fragment_601.1450 35.0 motif_28 (0.999)
fragment_133.1050 34.0 motif_28 (1.000)
fragment_569.2050 28.0 motif_28 (0.998)
fragment_226.0650 22.0 motif_28 (1.000)
fragment_123.0450 14.0 motif_28 (0.999)
fragment_225.0550 14.0 motif_28 (1.000)
fragment_161.0350 14.0 motif_28 (0.998)
fragment_165.0950 13.0 motif_15 (0.051)
motif_28 (0.949)
fragment_602.1450 12.0 motif_28 (0.996)
fragment_646.1350 12.0 motif_28 (0.996)
fragment_105.0350 7.0 motif_28 (0.996)
  • Cc1cccc(O)c1
fragment_641.1350 6.0 motif_28 (0.992)
fragment_570.2050 6.0 motif_28 (0.992)
fragment_603.1350 6.0 motif_28 (0.992)
fragment_647.1350 5.0 motif_28 (0.990)
fragment_669.1250 4.0 motif_15 (0.012)
motif_28 (0.988)
fragment_584.1250 3.0 motif_15 (0.016)
motif_28 (0.984)
fragment_81.0350 2.0 motif_28 (1.000)
  • CCCC(C)=O
fragment_714.1350 2.0 motif_15 (0.023)
motif_28 (0.977)