LDB_639_allo-Pertusaric acid -- LDB_639_allo-Pertusaric acid

Return to experiment 200421_LDB_POS_04
Resolver: mzspec:MS2LDA:TASK-1281:accession:1706320

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_31 0.931 0.652 32 spectra, 27 molecules, 9 classes: 29.6% Paraconic acids, 22.2% Pulvinic Acid Derivatives, 18.5% Depsidones, 7.4% Terpenoids : Triterpenes, 7.4% Quinones, 3.7% Dibenzofuranes, 3.7% N-Containing Compounds, 3.7% Aliphatic and Cycloaliphatic Compounds, 3.7%
motif_55 0.068 0.326 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

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_17.0250 1000.0 motif_31 (0.987)
motif_55 (0.013)
fragment_367.2450 1000.0 motif_31 (1.000)
  • C=C1C(=O)OC(CCCCCCCCCCCCCC(C)=O)C1C(=O)O
loss_35.0350 238.0 motif_31 (0.683)
motif_55 (0.317)
fragment_349.2350 238.0 motif_31 (1.000)
loss_81.0450 129.0 motif_31 (0.495)
motif_55 (0.505)
fragment_303.2250 129.0 motif_31 (1.000)
fragment_331.2250 45.0 motif_31 (1.000)
  • C=C(C=O)C(C=O)CCCCCCCCCCCCCCC(C)=O
loss_53.0450 45.0 motif_31 (0.268)
motif_55 (0.732)
loss_63.0350 42.0 motif_31 (0.759)
motif_55 (0.241)
fragment_321.2450 42.0 motif_31 (1.000)
  • C=C1CC(CCCCCCCCCCCCCC(C)=O)OC1=O
fragment_285.2150 30.0 motif_31 (1.000)
loss_99.0550 30.0 motif_55 (0.999)
fragment_79.0550 29.0 motif_31 (1.000)
fragment_95.0850 29.0 motif_31 (1.000)
fragment_285.1750 26.0 motif_31 (1.000)
loss_99.1050 26.0 motif_31 (1.000)
fragment_105.0750 25.0 motif_31 (1.000)
fragment_91.0550 25.0 motif_31 (1.000)
fragment_81.0750 24.0 motif_31 (0.999)
  • CCCCCC
fragment_275.2250 23.0 motif_31 (1.000)
loss_109.0550 23.0 motif_31 (1.000)
fragment_135.1150 22.0 motif_31 (1.000)
fragment_147.1150 17.0 motif_31 (0.999)
fragment_161.1350 13.0 motif_31 (0.999)
fragment_231.1350 10.0 motif_31 (0.999)
  • C=C(C=O)C(C=O)CCCCCCCCCC
loss_153.1350 10.0 motif_31 (0.999)
loss_163.1250 10.0 motif_31 (0.999)
fragment_221.1550 10.0 motif_31 (0.999)
  • C=C1CC(CCCCCCCCC)OC1=O
loss_173.1250 7.0 motif_31 (0.999)
fragment_477.4150 7.0 motif_31 (0.999)
fragment_211.1550 7.0 motif_31 (0.999)