LDB_154_Constictic acid -- LDB_154_Constictic acid

Return to experiment 200421_LDB_POS_04
Resolver: mzspec:MS2LDA:TASK-1281:accession:1706463

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_41 0.694 0.556 10 spectra, 4 molecules, 1 class: 100.0% Depsidones
motif_85 0.257 0.573 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_339.0550 1000.0 motif_41 (1.000)
  • Cc1ccc(C=O)c2Oc3c4COC(=O)c4c(O)c(C)c3OC(=O)c12
loss_64.0150 1000.0 motif_85 (0.999)
  • CO.O.O
loss_90.0350 318.0 motif_41 (1.000)
  • C.O=COCO
fragment_313.0350 318.0 motif_41 (1.000)
  • Cc1cc(O)c(C=O)c2Oc3ccc(O)c(CO)c3OC(=O)c12
fragment_243.0650 292.0 motif_41 (1.000)
loss_160.0050 292.0 motif_41 (1.000)
fragment_311.0550 252.0 motif_41 (1.000)
  • COc1cc(C)c2C(=O)Oc3c(cccc3Oc2c1C=O)CO
loss_92.0150 252.0 motif_85 (0.998)
  • O.O=COCO
loss_18.0150 200.0 motif_53 (1.000)
  • O
fragment_385.0550 200.0 motif_41 (1.000)
  • COc1cc(C)c2C(=O)Oc3c(CO)c(O)c4C(=O)OCc4c3Oc2c1C=O
loss_36.0250 130.0 motif_85 (0.993)
  • O.O
fragment_367.0450 130.0 motif_41 (1.000)
  • COc1cc(C)c2C(=O)Oc3c(cc4C(=O)OCc4c3Oc2c1C=O)CO
loss_146.0250 112.0 motif_41 (1.000)
  • O.O=C1OC(O)cc1cO
fragment_257.0450 112.0 motif_41 (0.997)
  • Ccc1cOc2c(C=O)c(cc(C)c2C(=O)O1)OC
loss_116.0150 109.0 motif_41 (1.000)
  • O.O=C1ccC(O)O1
fragment_287.0550 109.0 motif_41 (1.000)
  • cc(CO)c1cOc2c(C=O)c(cc(C)c2C(=O)O1)OC
loss_174.0150 68.0 motif_41 (0.999)
  • O.O=C1OC(O)c(cO)c1cO
fragment_229.0450 68.0 motif_41 (0.999)
  • CccOC(=O)c1cc(C=O)c(cc1C)OC
fragment_99.0050 58.0 motif_41 (1.000)
  • O=C1ccC(O)O1
fragment_231.0650 53.0 motif_41 (1.000)
  • CccOC(=O)c1cc(C=O)c(cc1C)OC
loss_172.0050 53.0 motif_41 (0.993)
  • O.O=C1OC(O)c(cO)c1cO
fragment_179.0750 51.0 motif_4 (0.992)
  • COc1cc(C)c(C=O)cc1C=O
fragment_357.0650 46.0 motif_41 (1.000)
  • Cc1ccc(C=O)c2Oc3c(OC(=O)c12)c(cc1C(=O)OC(O)c13)CO
loss_46.0050 46.0 motif_85 (0.595)
motif_65 (0.329)
motif_4 (0.075)
  • CO.O
fragment_283.0550 39.0 motif_41 (0.999)
  • Cc1ccc(C=O)c2Oc3cccc(CO)c3OC(=O)c12
loss_120.0050 39.0 motif_41 (0.993)
  • CO.O.O=COCO
fragment_119.0150 27.0 motif_41 (0.999)
loss_175.9950 26.0 motif_41 (0.998)
fragment_227.0750 26.0 motif_41 (1.000)
fragment_193.0550 20.0 motif_41 (1.000)
  • COc1cc(C)c(C=O)c(O)c1C=O
fragment_91.9650 11.0 motif_41 (0.997)
loss_17.9650 10.0 motif_41 (0.997)
fragment_385.1050 10.0 motif_41 (0.997)
fragment_52.1750 6.0 motif_41 (0.995)
fragment_52.7750 2.0 motif_41 (0.985)
motif_85 (0.014)