Mass2Motif: motif_99

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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: 12 spectra, 7 molecules, 3 classes: 71.4% Cleavage Products of Depsides and Depsidones, 14.3% Polyols Monosaccharides Carbohydrates, 14.3% Depsidones

Short Annotation: 12 spectra, 7 molecules, 3 classes: 71.4% Cleavage Products of Depsides and Depsidones, 14.3% Polyols Monosaccharides Carbohydrates, 14.3% Depsidones

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 0.9328431106335676. 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_123.0450 0.308
  • Cc1cc(O)cc(O)c1 (2)
fragment_151.0350 0.073
  • Cc1cc(O)c(C=O)c(O)c1 (2)
loss_152.0450 0.042
loss_49.6150 0.042
fragment_101.4450 0.042
fragment_184.0950 0.042
loss_58.9450 0.042
loss_160.0050 0.042
  • O=C(O)C=CC(=O)O.O=CO (1)
fragment_355.1050 0.027
loss_115.9550 0.027
loss_87.0450 0.025
  • CCC.O=CO (1)
fragment_155.9950 0.025
  • COc1cc(O)ccc1Cl (1)
fragment_81.0350 0.024
fragment_79.0550 0.023
loss_158.9950 0.014
fragment_312.0550 0.014
loss_180.0450 0.013
loss_115.0050 0.010
fragment_356.0450 0.010
fragment_149.0250 0.007
  • Cc1cc(O)c(C=O)c(O)c1 (2)
fragment_119.0350 0.006
fragment_185.0350 0.005
loss_58.0050 0.005
loss_115.9750 0.005
loss_70.0050 0.004
loss_113.9950 0.004
loss_20.0350 0.003
fragment_131.0250 0.003
fragment_133.1050 0.003
loss_17.9550 0.003
fragment_112.9950 0.003
loss_38.0650 0.003
fragment_123.2350 0.003
loss_43.7950 0.003
fragment_123.2650 0.002
loss_27.7750 0.002
fragment_124.0250 0.002
loss_43.0050 0.002
fragment_115.0050 0.002
  • O=C(O)C=CC(=O)O (1)
fragment_125.0250 0.002
loss_86.0450 0.002
  • C.C.Cl.O (1)
fragment_156.9950 0.002
  • CCc1cc(O)cc(O)c1C=O (1)
fragment_105.0350 0.002
  • Cc1cccc(O)c1 (1)
loss_187.9950 0.002
  • C=O.O=C(O)C=CC(=O)O.O=CO (1)
loss_154.0650 0.002
loss_58.9750 0.002
  • O.O=CO (1)
fragment_83.0150 0.002
loss_84.0250 0.002
loss_134.0250 0.001
  • O.O=C(O)C=CC(=O)O (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 12 100 100 0
Organooxygen compound 6 50 91.8 41.8
Organopnictogen compound 2 16.7 24.8 8.1
Organonitrogen compound 2 16.7 30.9 14.2
Organic nitrogen compound 1 8.3 31.7 23.4

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_345_Atranol 303.0869 304.0942 None 1.000 0.493
LDB_781_Arabitol 151.0601 152.0674 None 0.950 0.107
LDB_794_5-Chlorodivaricatinic acid 243.0410 244.0482 None 0.911 0.145
LDB_624_Fumarprotocetraric acid 471.0573 472.0646 None 0.710 0.155
LDB_650_Orsellinic acid 167.0335 168.0408 None 0.554 0.318
LDB_163_Atranol 151.0395 152.0468 None 0.545 0.361
LDB_231_Haematommic acid 195.0293 196.0366 None 0.538 0.441
LDB_641_Atranol 151.0391 152.0464 None 0.528 0.313
LDB_330_"N_2,4,6-Trihydroxyacetophenone" 167.0344 168.0417 None 0.509 0.337
LDB_227_Orsellinic acid 167.0344 168.0417 None 0.497 0.353
LDB_459_Orsellinic acid 357.0586 358.0659 None 0.106 0.176
LDB_26_Orsellinic acid 357.0586 358.0659 None 0.103 0.168

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.