LDB_345_Pertusaric acid -- LDB_345_Pertusaric acid

Return to experiment 200421_LDB_POS_04
Resolver: mzspec:MS2LDA:TASK-1281:accession:1706454

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_98 0.561 0.481 21 spectra, 8 molecules, 2 classes: 50.0% Paraconic acids, 50.0% Chromanes and Chromones
motif_49 0.214 0.518 38 spectra, 16 molecules, 3 classes: 75.0% Paraconic acids, 18.8% Acids, 6.2% Terpenoids : Triterpenes
motif_88 0.107 0.284 36 spectra, 23 molecules, 6 classes: 56.5% Terpenoids : Triterpenes, 21.7% Paraconic acids, 8.7% Terpenoids : Diterpenes, 4.3% Acids, 4.3% Xanthones and bis-Xanthones, 4.3% Depsides (Didepsides)
motif_85 0.070 0.386 29 spectra, 19 molecules, 6 classes: 68.4% Paraconic acids, 10.5% Depsidones, 5.3% Acids, 5.3% Cleavage Products of Depsides and Depsidones, 5.3% Depsides (Didepsides), 5.3% 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_121.0650 1000.0 motif_49 (0.088)
motif_98 (0.912)
  • C=C1COC(CCC)C1
fragment_95.0850 626.0 motif_49 (0.622)
motif_88 (0.225)
motif_98 (0.153)
  • CCCCCCC
fragment_81.0750 543.0 motif_49 (0.760)
motif_88 (0.086)
motif_98 (0.154)
  • CCCCCC
loss_64.0150 418.0 motif_85 (0.381)
motif_98 (0.619)
  • O.O=CO
fragment_303.2350 418.0 motif_98 (1.000)
  • C=C(C=O)CCCCCCCCCCCCCCCC(C)=O
fragment_93.0750 385.0 motif_49 (0.137)
motif_98 (0.863)
fragment_109.1050 372.0 motif_49 (0.476)
motif_88 (0.524)
  • CCCCCCCC
loss_18.0150 345.0 motif_53 (0.958)
motif_49 (0.010)
motif_88 (0.031)
fragment_349.2350 345.0 motif_98 (1.000)
  • C=C1C(=O)OC(CCCCCCCCCCCCCC(C)=O)C1C=O
fragment_107.0850 334.0 motif_88 (1.000)
fragment_67.0550 309.0 motif_49 (1.000)
  • CCCCC
fragment_331.2250 254.0 motif_98 (1.000)
  • C=C(C=O)C(C=O)CCCCCCCCCCCCCCC(C)=O
loss_36.0250 254.0 motif_53 (0.015)
motif_85 (0.436)
motif_98 (0.543)
  • O.O
fragment_149.0650 229.0 motif_98 (1.000)
  • C=C1C(=O)OC(CCC)C1C
fragment_163.0750 151.0 motif_98 (1.000)
  • C=C1COC(CCCC)C1C=O
fragment_313.2150 117.0 motif_98 (1.000)
loss_54.0350 117.0 motif_49 (0.247)
motif_85 (0.752)
fragment_255.2350 111.0 motif_98 (1.000)
  • CC(=O)CCCCCCCCCCCCCCO
loss_112.0150 111.0 motif_98 (1.000)
  • C=C(C=O)CC(=O)O
fragment_285.2250 100.0 motif_98 (1.000)
loss_82.0250 100.0 motif_85 (1.000)
loss_92.0150 51.0 motif_85 (0.408)
motif_98 (0.592)
  • O=CO.O=CO
fragment_275.2350 51.0 motif_98 (1.000)
  • C=CCCCCCCCCCCCCCCCC(C)=O
fragment_271.2250 50.0 motif_98 (1.000)
  • CCCCCCCCCCCCCC(O)CC(=O)O
loss_96.0250 50.0 motif_98 (1.000)