Mass2Motif: motif_91

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Mass2Motif Annotation

The following are the full annotation and the short annotation (used for network visualisation) assigned to this Mass2Motif.

Annotation: 10 spectra, 2 molecules, 1 class: 100.0% Pulvinic Acid Derivatives

Short Annotation: 10 spectra, 2 molecules, 1 class: 100.0% Pulvinic Acid Derivatives

Mass2Motif Details

The following table shows the fragment and loss features that are explained by this Mass2Motifs and their corresponding probabilities. After thresholding to save the model, the total probability left in this motif is 0.9520263603394843. The column MAGMa Substructure Annotation shows substructures and the counts of MAGMa annotations for documents linked above threshold to this motif in this experiment. Hovering over each MAGMa substructure shows a plot of the substructure.

Feature Probability MAGMA Substructure Annotation
fragment_120.0850 0.217
  • NCCc1ccccc1 (9)
fragment_263.0750 0.154
  • O=C1OC(=Cc2ccccc2)C(O)=C1c1ccccc1 (8)
fragment_207.0850 0.131
fragment_180.1050 0.082
  • COC(=O)C(N)Cc1ccccc1 (5)
fragment_235.0750 0.081
  • OC(=Cc1ccccc1)C(O)=Cc1ccccc1 (9)
fragment_166.0850 0.059
  • NC(Cc1ccccc1)C(=O)O (3)
loss_193.0750 0.047
  • O=CNC(Cc1ccccc1)C(=O)O (1)
fragment_456.1450 0.035
  • O=C(NC(Cc1ccccc1)C(=O)O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 (2)
fragment_291.0650 0.031
  • O=CC(=C1OC(=O)C(=C1O)c1ccccc1)c1ccccc1 (10)
fragment_470.1650 0.031
  • COC(=O)C(Cc1ccccc1)NC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 (3)
fragment_179.0850 0.014
loss_165.0750 0.010
  • NC(Cc1ccccc1)C(=O)O (2)
loss_179.0950 0.010
  • COC(=O)C(N)Cc1ccccc1 (2)
fragment_410.1450 0.008
  • O=C(NCCc1ccccc1)C(=C1OC(=O)C(=C1O)c1ccccc1)c1ccccc1 (1)
fragment_163.0750 0.005
  • COC(=O)CCc1ccccc1 (5)
fragment_121.0650 0.005
  • OC=Cc1ccccc1 (4)
fragment_103.0550 0.005
  • CCc1ccccc1 (6)
fragment_217.0650 0.004
  • OC(C=Cc1ccccc1)=Cc1ccccc1 (6)
fragment_410.1350 0.003
  • O=C(NCCc1ccccc1)C(=C1OC(=O)C(=C1O)c1ccccc1)c1ccccc1 (2)
loss_182.1050 0.002
fragment_245.0650 0.002
  • O=C1OC(=Cc2ccccc2)C=C1c1ccccc1 (3)
fragment_131.0450 0.002
  • O=CCCc1ccccc1 (3)
fragment_105.0350 0.002
  • ccccCCC=O (2)
fragment_657.0450 0.001
fragment_776.8450 0.001
loss_151.4650 0.001
loss_196.1250 0.001
fragment_91.9750 0.001
fragment_263.2350 0.001
fragment_96.4050 0.001
fragment_77.8050 0.001
fragment_69.7850 0.001
fragment_131.0550 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 10 100 100 0
Organooxygen compound 10 100 95.7 4.3
Organic nitrogen compound 8 80 18.5 61.5
Organonitrogen compound 8 80 18.9 61.1
Organopnictogen compound 7 70 14.1 55.9
Carbonyl group 4 40 20 20
Benzenoid 3 30 22.0 8.0
Azacycle 2 20 9.1 10.9
Organoheterocyclic compound 1 10 15.0 5.0
Amine 1 10 1.3 8.7

Counts of Mass2Motif Features

Two bar plots will appear below this message. The first shows the proportion of the total intensity of these features explained by this Mass2Motif. Red bars show the total intensity (across the whole dataset), blue bars show the proportion explained by the selected Mass2Motif. The second shows the number of times each feature in this Mass2Motif appears in the documents associated with this Mass2Motif.

Fragmentation Spectra Explained by Mass2Motif

The following table lists all fragmentation spectra that are explained by this Mass2Motif at the threshold specified in the experiment option.

Fragmentation spectra Precursor Mass Parent mass Annotation Probability Overlap Score
LDB_317_Norrhizocarpic acid 928.3081 927.3008 None 1.000 0.723
LDB_447_Rhizocarpic acid 939.3129 938.3057 None 1.000 0.760
LDB_305_Rhizocarpic acid 956.3394 955.3321 None 1.000 0.764
LDB_126_Norrhizocarpic acid 911.2816 910.2743 None 0.996 0.735
LDB_409_Rhizocarpic acid 470.1604 469.1531 None 0.976 0.745
LDB_207_Rhizocarpic acid 487.1869 486.1796 None 0.931 0.759
LDB_375_Norrhizocarpic acid 473.1713 472.1640 None 0.914 0.737
LDB_351_Norrhizocarpic acid 456.1447 455.1374 None 0.913 0.716
LDB_658_Norrhizocarpic acid 456.1447 455.1374 None 0.889 0.681
LDB_703_Rhizocarpic acid 470.1604 469.1531 None 0.863 0.656

Fragmentation Spectra Plot

The fragmentation spectra of molecules explained by this Mass2Motif are plotted below. Features (fragments and losses) explained by this Mass2Motif will be coloured red, while parent ion is coloured in blue. Click Next and Previous to cycle through the fragmentation spectra.