LDB_361_Muronic acid -- LDB_361_Muronic acid

Return to experiment 200421_LDB_POS_04
Resolver: mzspec:MS2LDA:TASK-1281:accession:1706099

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 0.845 0.425 21 spectra, 8 molecules, 2 classes: 50.0% Paraconic acids, 50.0% Chromanes and Chromones
motif_88 0.093 0.478 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_49 0.062 0.336 38 spectra, 16 molecules, 3 classes: 75.0% Paraconic acids, 18.8% Acids, 6.2% Terpenoids : Triterpenes

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_367.2450 1000.0 motif_98 (1.000)
  • C=C1C(=O)OC(CCCCCCCCCCCCCC(C)=O)C1C(=O)O
fragment_121.0650 277.0 motif_49 (0.018)
motif_98 (0.982)
  • C=C1COC(CCC)C1
fragment_303.2350 242.0 motif_98 (1.000)
  • C=C(C=O)CCCCCCCCCCCCCCCC(C)=O
fragment_95.0850 158.0 motif_49 (0.298)
motif_88 (0.323)
motif_98 (0.380)
  • CCCCCCC
fragment_349.2350 148.0 motif_98 (1.000)
  • C=C1C(=O)OC(CCCCCCCCCCCCCC(C)=O)C1C=O
fragment_331.2250 144.0 motif_98 (1.000)
  • C=C(C=O)C(C=O)CCCCCCCCCCCCCCC(C)=O
fragment_81.0750 134.0 motif_49 (0.419)
motif_88 (0.142)
motif_98 (0.439)
  • CCCCCC
fragment_109.1050 88.0 motif_49 (0.233)
motif_88 (0.767)
  • CCCCCCCC
fragment_321.2450 64.0 motif_98 (1.000)
  • C=C1CC(CCCCCCCCCCCCCC(C)=O)OC1=O
fragment_121.1050 63.0 motif_88 (1.000)
fragment_255.2350 61.0 motif_98 (1.000)
  • CC(=O)CCCCCCCCCCCCCCO
fragment_107.0850 61.0 motif_88 (1.000)
fragment_67.0550 47.0 motif_49 (1.000)
  • CCCCC
fragment_163.0750 43.0 motif_98 (1.000)
  • C=C1COC(CCCC)C1C=O
fragment_313.2150 42.0 motif_98 (1.000)
fragment_285.2250 41.0 motif_98 (1.000)
fragment_275.2350 32.0 motif_98 (1.000)
  • C=CCCCCCCCCCCCCCCCC(C)=O
fragment_384.2750 29.0 motif_98 (1.000)
fragment_455.9550 16.0 motif_98 (0.999)
fragment_522.3550 15.0 motif_98 (0.999)
loss_187.1550 14.0 motif_98 (0.998)
fragment_563.3550 14.0 motif_98 (0.999)
fragment_476.5450 14.0 motif_98 (0.999)
fragment_254.8850 14.0 motif_98 (0.999)
loss_183.7750 13.0 motif_98 (0.999)
fragment_389.6850 13.0 motif_98 (0.999)
fragment_566.7350 13.0 motif_98 (0.999)
fragment_474.0250 10.0 motif_98 (0.998)
fragment_716.7250 3.0 motif_98 (0.994)
fragment_716.8550 3.0 motif_98 (0.994)
loss_33.6650 3.0 motif_98 (0.994)
loss_33.7950 3.0 motif_98 (0.994)
loss_118.0250 2.0 motif_98 (0.991)
fragment_632.4850 2.0 motif_98 (0.991)