LDB_264_Isomuronic acid -- LDB_264_Isomuronic acid

Return to experiment 200421_LDB_POS_04
Resolver: mzspec:MS2LDA:TASK-1281:accession:1706366

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 0.540 0.614 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_98 0.233 0.360 21 spectra, 8 molecules, 2 classes: 50.0% Paraconic acids, 50.0% Chromanes and Chromones
motif_49 0.161 0.710 38 spectra, 16 molecules, 3 classes: 75.0% Paraconic acids, 18.8% Acids, 6.2% Terpenoids : Triterpenes
motif_55 0.066 0.301 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 (0.979)
motif_55 (0.021)
fragment_367.2450 1000.0 motif_31 (0.836)
motif_98 (0.164)
  • CC(=O)CCCCCCCCCCCCCC1OC(=O)C(C)=C1C(=O)O
fragment_95.0850 217.0 motif_49 (0.863)
motif_31 (0.021)
motif_98 (0.117)
loss_35.0350 200.0 motif_31 (0.563)
motif_55 (0.437)
fragment_349.2350 200.0 motif_31 (0.141)
motif_98 (0.859)
  • CC(=O)CCCCCCCCCCCCCC1OC(=O)C(C)=C1C=O
fragment_81.0750 176.0 motif_49 (0.888)
motif_31 (0.013)
motif_98 (0.099)
  • CCCCCC
fragment_109.1050 144.0 motif_49 (0.992)
loss_81.0450 131.0 motif_31 (0.369)
motif_55 (0.631)
fragment_303.2350 131.0 motif_98 (1.000)
  • CC(=O)CCCCCCCCCCCCCCC=C(C)C=O
fragment_121.0650 125.0 motif_49 (0.148)
motif_98 (0.851)
  • CCCC1C=C(C)CO1
fragment_271.2250 100.0 motif_98 (0.999)
  • CC=C(C(=O)O)C(O)CCCCCCCCCCC
loss_113.0450 100.0 motif_31 (0.999)
fragment_331.2250 79.0 motif_31 (0.052)
motif_98 (0.948)
  • CC(=O)CCCCCCCCCCCCCCC(C=O)=C(C)C=O
loss_53.0450 79.0 motif_31 (0.179)
motif_55 (0.821)
fragment_83.0850 75.0 motif_49 (0.999)
  • CCCCCC
fragment_93.0750 75.0 motif_49 (0.223)
motif_98 (0.776)
fragment_135.1150 72.0 motif_31 (0.509)
motif_98 (0.491)
fragment_67.0550 70.0 motif_49 (1.000)
loss_63.0350 55.0 motif_31 (0.654)
motif_55 (0.346)
fragment_321.2450 55.0 motif_31 (0.110)
motif_98 (0.890)
loss_109.0350 33.0 motif_31 (0.996)
fragment_275.2350 33.0 motif_98 (0.999)