LDB_12_Aspicilin -- LDB_12_Aspicilin

Return to experiment 200421_LDB_POS_04
Resolver: mzspec:MS2LDA:TASK-1281:accession:1705923

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 0.890 0.591 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 0.061 0.260 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
fragment_329.2350 1000.0 motif_31 (1.000)
loss_17.0250 1000.0 motif_31 (0.988)
motif_55 (0.012)
loss_35.0350 288.0 motif_31 (0.699)
motif_55 (0.301)
fragment_311.2250 288.0 motif_31 (1.000)
  • CC1CCCCCCCCCCCC(O)C(O)C=CC(=O)O1
fragment_115.0350 191.0 motif_31 (1.000)
  • O=CC=CC(O)CO
fragment_293.2150 160.0 motif_31 (0.997)
loss_53.0450 160.0 motif_31 (0.282)
motif_55 (0.718)
loss_149.0650 116.0 motif_31 (1.000)
fragment_197.1950 116.0 motif_31 (1.000)
fragment_109.1050 97.0 motif_88 (0.974)
motif_31 (0.026)
  • CCCCCCCC
fragment_311.2450 68.0 motif_31 (1.000)
loss_35.0150 68.0 motif_31 (1.000)
fragment_123.1150 61.0 motif_31 (1.000)
  • CCCCCCCCC
fragment_179.1850 45.0 motif_31 (1.000)
loss_167.0750 45.0 motif_31 (1.000)
fragment_275.2050 36.0 motif_31 (1.000)
loss_71.0550 36.0 motif_31 (0.778)
motif_55 (0.222)
fragment_121.1050 27.0 motif_88 (0.929)
motif_31 (0.015)
motif_68 (0.056)
  • CCCCCCCCC
loss_117.0650 26.0 motif_31 (1.000)
fragment_229.1950 26.0 motif_31 (1.000)
fragment_105.0750 21.0 motif_31 (1.000)
fragment_189.1650 21.0 motif_31 (0.061)
motif_68 (0.932)
loss_157.0950 21.0 motif_31 (1.000)
fragment_107.0850 21.0 motif_88 (0.979)
motif_68 (0.020)
  • CCCCCCCC
fragment_191.1750 19.0 motif_68 (0.998)
  • CCCCCCCCCCCCCC
loss_155.0750 19.0 motif_31 (0.020)
motif_68 (0.980)
loss_137.0650 13.0 motif_68 (0.048)
motif_55 (0.950)
fragment_209.1950 13.0 motif_31 (0.999)
  • CCCCCCCCCCCCC(C)O
loss_99.0550 12.0 motif_55 (0.999)
fragment_247.2050 12.0 motif_31 (0.999)
  • C=CCC(O)CCCCCCCCCCCCC
fragment_257.1950 11.0 motif_31 (0.999)
loss_89.0650 11.0 motif_31 (0.999)