Mass2Motif: motif_1

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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: 6 spectra, 1 molecule, 1 class: 100.0% Depsidones

Short Annotation: 6 spectra, 1 molecule, 1 class: 100.0% 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 0.9535899138267608. 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_353.1750 0.116
  • CCCCCc1cccc2OC(=O)c3c(ccc(OC)c3Oc12)CCC (4)
fragment_383.2250 0.089
  • CCCCCc1cc(OC)c(OC)c(c1)Oc1ccc(O)cc1CCCCC (3)
fragment_427.2150 0.084
  • CCCCCc1cc(O)cc2OC(=O)c3c(cc(OC)c(OC)c3Oc12)CCCCC (4)
loss_118.0250 0.072
  • CC.CO.O.O=CO (2)
fragment_471.2050 0.060
  • CCCCCc1cc(OC)c(OC)c2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2 (2)
fragment_133.1050 0.055
fragment_385.2050 0.052
  • CCCCCc1c(ccc(O)c1C=O)Oc1cc(cc(OC)c1OC)CCC (4)
fragment_368.1950 0.040
  • CCCCCc1cc(OC)c(OC)c2Oc3c(cccc3OCc12)CCC (3)
loss_85.9950 0.034
  • CC.O.O=CO (1)
fragment_310.1250 0.031
  • CCCCCc1cc(cc2Oc3ccccc3OC(=O)c12)OC (4)
fragment_325.1450 0.029
  • CCCCCc1cccc2OC(=O)c3c(C)cc(cc3Oc12)OC (4)
fragment_368.2050 0.022
fragment_325.1550 0.021
loss_146.0450 0.018
loss_102.9950 0.018
fragment_133.1150 0.015
fragment_428.2250 0.014
loss_42.9750 0.014
loss_161.0750 0.014
loss_161.0850 0.014
  • CCCCC.CO.O.O=CO (1)
fragment_309.1150 0.010
  • CCCCCc1cc(cc2Oc3ccccc3OC(=O)c12)OC (2)
loss_150.0550 0.009
loss_162.0850 0.009
  • CCCCC.CO.O.O=CO (1)
loss_146.0550 0.008
  • CCCC.CO.O.O=CO (2)
fragment_453.1950 0.008
  • CCCCCc1cc(OC)c(OC)c2Oc3c(cc(O)c(C=O)c3CCCCC)OC(=O)c12 (3)
fragment_220.0750 0.006
  • CCCCCc1cc(O)cc(O)c1C(=O)O (4)
fragment_329.1750 0.006
  • CCCCCcc1cOc2c(cc(O)cc2OC1=O)CCCCC (3)
fragment_296.1050 0.006
fragment_235.0950 0.005
  • CCCCCc1cc(O)c(OC)c(O)c1C=O (3)
loss_18.0050 0.005
fragment_397.1650 0.005
  • CCCCCc1cc(O)cc2OC(=O)c3c(cc(O)c(O)c3Oc12)CCCCC (1)
fragment_297.1250 0.005
loss_174.0750 0.005
fragment_134.1050 0.004
loss_135.0250 0.004
fragment_194.0950 0.004
  • CCCCCc1cc(O)cc(O)c1O (2)
fragment_238.0850 0.003
  • CCCCCc1c(O)c(O)cc(O)c1C(=O)O (1)
fragment_297.1150 0.003
loss_175.0950 0.003
loss_193.1050 0.003
loss_178.0750 0.003
fragment_193.0850 0.003
  • CCCCCc1cc(O)cc(O)c1O (1)
fragment_235.1050 0.003
loss_174.0550 0.002
fragment_311.1250 0.002
fragment_209.1150 0.002
  • CCCCCc1cc(O)c(O)c(c1)OC (2)
fragment_177.0950 0.002
  • CCCCCc1cc(O)ccc1O (1)
fragment_134.0550 0.002
loss_106.0650 0.002
fragment_209.1250 0.002
fragment_571.1350 0.002
loss_194.1150 0.001
fragment_177.0450 0.001
fragment_412.1950 0.001
  • CCCCCc1cc(O)cc2OC(=O)c3c(cc(O)c(OC)c3Oc12)CCCCC (1)
fragment_296.0950 0.001
fragment_412.1850 0.001
  • CCCCCc1cc(O)cc2OC(=O)c3c(cc(O)c(OC)c3Oc12)CCCCC (1)
fragment_165.0950 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 6 100 100 0
Organooxygen compound 6 100 91.8 8.2
Alcohol 6 100 12.0 88.0
Secondary alcohol 6 100 6.1 93.9
Organoheterocyclic compound 6 100 14.6 85.4
Oxacycle 6 100 13.8 86.2
Carbonyl group 5 83.3 20.5 62.9
Organic nitrogen compound 3 50 31.7 18.3
Organonitrogen compound 3 50 30.9 19.1
Carboxylic acid ester 2 33.3 3.3 30.0
Oxane 2 33.3 1.5 31.9
Benzenoid 2 33.3 27.2 6.1
Polyol 1 16.7 1.5 15.2
Azacycle 1 16.7 14.0 2.7
Aromatic heteropolycyclic compound 1 16.7 15.4 1.2

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_295_3-Methoxycolensoic acid 965.3936 966.4009 None 1.000 0.605
LDB_95_3-Methoxycolensoic acid 943.4116 944.4189 None 1.000 0.603
LDB_538_3-Methoxycolensoic acid 471.2019 472.2092 None 0.874 0.676
LDB_107_3-Methoxycolensoic acid 471.2019 472.2092 None 0.801 0.643
LDB_513_3-Methoxycolensoic acid 503.2281 504.2354 None 0.708 0.658
LDB_669_3-Methoxycolensoic acid 471.1962 472.2035 None 0.359 0.370

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.