LDB_668_5-Chloroorsellinic acid -- LDB_668_5-Chloroorsellinic acid

Return to experiment 200421_LDB_POS_04
Resolver: mzspec:MS2LDA:TASK-1281:accession:1705978

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_52 0.528 0.093 7 spectra, 4 molecules, 4 classes: 25.0% Polyols Monosaccharides Carbohydrates, 25.0% Cleavage Products of Depsides and Depsidones, 25.0% Paraconic acids, 25.0% Depsidones
motif_53 0.443 0.979 117 spectra, 76 molecules, 13 classes: 18.4% Paraconic acids, 17.1% Depsidones, 15.8% Quinones, 14.5% Cleavage Products of Depsides and Depsidones, 10.5% Terpenoids : Triterpenes, 6.6% Dibenzofuranes, 5.3% Acids, 3.9% Depsides (Didepsides), 2.6% 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_18.0150 1000.0 motif_53 (1.000)
  • O
fragment_185.0050 1000.0 motif_52 (1.000)
  • Cc1c(ccc(O)c1Cl)C(=O)O
fragment_129.0150 36.0 motif_52 (0.999)
  • Oc1ccccc1Cl
loss_74.0050 36.0 motif_65 (0.999)
  • C.O.O=CO
fragment_65.0350 26.0 motif_52 (0.999)
loss_137.9750 26.0 motif_52 (0.999)
loss_101.9950 16.0 motif_65 (0.997)
  • O.O=C(O)ccO
fragment_101.0150 16.0 motif_52 (0.999)
  • ccc(Cl)cC
loss_46.0050 14.0 motif_65 (1.000)
  • O=CO
fragment_157.0050 14.0 motif_52 (0.998)
  • Cc1cc(O)cc(O)c1Cl
loss_17.0050 9.0 motif_52 (0.995)
fragment_186.0050 9.0 motif_52 (0.997)
loss_108.9650 8.0 motif_52 (0.996)
  • C.Cl.O.O=CO
fragment_94.0450 8.0 motif_52 (0.996)
  • Oc1ccccc1
loss_109.9750 7.0 motif_52 (0.997)
  • C.Cl.O.O=CO
fragment_93.0350 7.0 motif_52 (0.997)
  • Oc1ccccc1
fragment_121.0250 7.0 motif_52 (0.997)
  • Cc1cc(O)cc(O)c1
loss_81.9850 7.0 motif_52 (0.997)
  • Cl.O=CO
fragment_184.9350 2.0 motif_53 (0.014)
motif_52 (0.985)
fragment_68.9950 2.0 motif_52 (0.989)
motif_65 (0.011)
loss_17.9650 2.0 motif_53 (0.014)
motif_52 (0.985)
fragment_185.0450 2.0 motif_53 (0.014)
motif_52 (0.985)
loss_18.0750 2.0 motif_53 (0.023)
motif_52 (0.976)
loss_134.0150 2.0 motif_53 (0.014)
motif_52 (0.985)
fragment_592.2350 1.0 motif_53 (0.026)
motif_52 (0.972)