LDB_459_Alpha-collatolic acid -- LDB_459_Alpha-collatolic acid

Return to experiment 200421_LDB_POS_04
Resolver: mzspec:MS2LDA:TASK-1281:accession:1706097

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_66 0.738 0.757 6 spectra, 1 molecule, 1 class: 100.0% Depsidones
motif_44 0.146 0.512 20 spectra, 18 molecules, 5 classes: 55.6% Depsidones, 16.7% Terpenoids : Triterpenes, 16.7% Pulvinic Acid Derivatives, 5.6% Aliphatic and Cycloaliphatic Compounds, 5.6% Xanthones and bis-Xanthones
motif_55 0.116 0.343 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_35.0350 1000.0 motif_44 (0.183)
motif_55 (0.816)
fragment_509.2150 1000.0 motif_66 (1.000)
  • CCCCCC(=O)Cc1cc(cc2Oc3c(cc(O)c4C(=O)OC(CCCCC)Cc34)OC(=O)c12)OC
fragment_467.2050 895.0 motif_66 (1.000)
  • CCCCCC(=O)Cc1cccc2Oc3c(cc(O)cc3OC(=O)c12)CC(O)(O)CCCCC
loss_77.0450 895.0 motif_44 (1.000)
loss_133.1150 788.0 motif_66 (1.000)
fragment_411.1450 788.0 motif_66 (1.000)
  • CCCCCC1Cc2c3Oc4cc(cc(C)c4C(=O)Oc3cc(O)c2C(=O)O1)OC
fragment_71.0850 732.0 motif_66 (1.000)
loss_17.0250 469.0 motif_44 (0.641)
motif_55 (0.359)
fragment_527.2250 469.0 motif_66 (1.000)
  • CCCCCC(=O)Cc1cc(OC)cc2c1C(=O)Oc1cc(O)c3c(c1O2)CC(O)(CCCCC)OC3=O
fragment_99.0850 342.0 motif_66 (1.000)
  • CCCCCC=O
fragment_369.1350 274.0 motif_66 (1.000)
  • CCCCCC(=O)Cc1cc(cc2Oc3ccc(O)cc3OC(=O)c12)OC
loss_175.1250 274.0 motif_66 (0.744)
motif_44 (0.256)
fragment_491.2050 227.0 motif_66 (1.000)
  • CCCCCC(=O)Cc1cc(cc2Oc3c(ccc4C(=O)OC(CCCCC)Cc43)OC(=O)c12)OC
loss_53.0450 227.0 motif_55 (1.000)
fragment_313.0750 211.0 motif_66 (1.000)
  • COc1cc(C)c2C(=O)Oc3cc(O)c(C=O)c(C)c3Oc2c1
fragment_393.1350 168.0 motif_66 (1.000)
  • CCCCCC1Cc2c(ccc3OC(=O)c4c(C)cc(cc4Oc32)OC)C(=O)O1
loss_151.1250 168.0 motif_66 (1.000)
fragment_385.1650 161.0 motif_66 (1.000)
  • CCCCCC(=O)Cc1cc(cc2Oc3c(C)cc(O)cc3OC(=O)c12)OC
loss_159.0850 161.0 motif_66 (0.949)
motif_44 (0.051)
loss_161.1050 146.0 motif_66 (1.000)
fragment_383.1550 146.0 motif_66 (1.000)
  • CCCCCC(=O)Cc1cc(cc2Oc3c(C)cc(O)cc3OC(=O)c12)OC
loss_115.0950 115.0 motif_66 (1.000)
fragment_429.1550 115.0 motif_66 (1.000)
  • CCCCCC1(O)Cc2c3Oc4cc(cc(C)c4C(=O)Oc3cc(O)c2C(=O)O1)OC
fragment_301.1450 90.0 motif_66 (1.000)
  • cc1cOc2cc(cc(CC(=O)CCCCC)c2CO1)OC
fragment_315.1650 78.0 motif_66 (1.000)
loss_79.0250 74.0 motif_66 (0.999)
fragment_465.2250 74.0 motif_66 (1.000)
  • CCCCCC(=O)Cc1cccc2Oc3c(ccc4C(=O)OC(CCCCC)Cc43)OC(=O)c12
fragment_285.0750 72.0 motif_66 (1.000)
  • COc1cc(C)c2C(=O)Oc3cc(O)cc(C)c3Oc2c1
fragment_311.0550 70.0 motif_66 (0.825)
motif_55 (0.174)
fragment_287.0950 70.0 motif_66 (1.000)
  • COc1cc(C)c2C(=O)Oc3cc(O)cc(C)c3Oc2c1
fragment_368.1250 62.0 motif_66 (1.000)
  • CCCCCC(=O)Cc1cc(cc2Oc3ccc(O)cc3OC(=O)c12)OC
loss_176.1250 62.0 motif_66 (0.019)
motif_44 (0.981)
fragment_231.1050 35.0 motif_66 (1.000)
fragment_241.0850 33.0 motif_66 (1.000)
fragment_177.0550 25.0 motif_66 (1.000)
  • COc1ccc(C=O)c(c1)CC=O
fragment_213.0950 20.0 motif_66 (0.998)
fragment_91.9650 18.0 motif_66 (0.012)
motif_44 (0.987)