LDB_129_Roccellaric acid -- LDB_129_Roccellaric acid

Return to experiment 200421_LDB_POS_04
Resolver: mzspec:MS2LDA:TASK-1281:accession:1706240

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_67 0.496 0.686 16 spectra, 6 molecules, 4 classes: 50.0% Paraconic acids, 16.7% Terpenoids : Diterpenes, 16.7% Acids, 16.7% Terpenoids : Triterpenes
motif_55 0.390 0.772 22 spectra, 22 molecules, 7 classes: 54.5% Paraconic acids, 22.7% Depsidones, 4.5% Diphenylethers, 4.5% Polyols Monosaccharides Carbohydrates, 4.5% Dibenzofuranes, 4.5% Aliphatic and Cycloaliphatic Compounds, 4.5% Quinones
motif_49 0.113 0.442 38 spectra, 16 molecules, 3 classes: 75.0% Paraconic acids, 18.8% Acids, 6.2% Terpenoids : Triterpenes

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_35.0350 1000.0 motif_55 (1.000)
fragment_309.2450 1000.0 motif_67 (1.000)
  • CCCCCCCCCCCCCC1OC(=O)C(C)C1C=O
fragment_95.0850 709.0 motif_49 (0.507)
motif_67 (0.492)
  • CCCCCCC
fragment_245.2250 628.0 motif_67 (1.000)
loss_99.0550 628.0 motif_55 (1.000)
fragment_81.0750 592.0 motif_49 (0.502)
motif_67 (0.498)
  • CCCCCC
loss_81.0450 468.0 motif_55 (1.000)
fragment_263.2350 468.0 motif_67 (1.000)
  • CCCCCCCCCCCCCCCC(C)C=O
fragment_291.2350 460.0 motif_67 (1.000)
  • CCCCCCCCCCCCCCC(C=O)C(C)C=O
loss_53.0450 460.0 motif_55 (1.000)
loss_17.0250 415.0 motif_55 (1.000)
fragment_327.2550 415.0 motif_67 (0.923)
motif_55 (0.077)
fragment_69.0750 407.0 motif_49 (0.234)
motif_67 (0.766)
  • CCCCC
fragment_67.0550 386.0 motif_49 (1.000)
  • CCCCC
fragment_109.1050 361.0 motif_49 (0.451)
motif_67 (0.549)
  • CCCCCCCC
loss_63.0350 347.0 motif_55 (1.000)
fragment_281.2450 347.0 motif_67 (1.000)
  • CCCCCCCCCCCCCC1CC(C)C(=O)O1
fragment_133.1050 336.0 motif_67 (1.000)
fragment_207.2050 306.0 motif_67 (0.999)
  • CCCCCCCCCCCCCCC
loss_137.0750 306.0 motif_55 (1.000)
loss_197.1650 247.0 motif_55 (1.000)
fragment_147.1150 247.0 motif_67 (1.000)
fragment_217.1950 207.0 motif_67 (1.000)
loss_127.0850 207.0 motif_55 (1.000)
fragment_175.1450 167.0 motif_67 (0.997)
loss_169.1350 167.0 motif_55 (1.000)
loss_69.2150 103.0 motif_55 (0.997)
fragment_275.0650 103.0 motif_55 (0.997)