Mass2Motif: motif_7

Return to experiment 200421_LDB_NEG_07

Mass2Motif Annotation

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

Annotation: 15 spectra, 10 molecules, 5 classes: 40.0% Cleavage Products of Depsides and Depsidones, 20.0% Chromanes and Chromones, 20.0% Depsides (Didepsides), 10.0% Quinones, 10.0% Depsidones

Short Annotation: 15 spectra, 10 molecules, 5 classes: 40.0% Cleavage Products of Depsides and Depsidones, 20.0% Chromanes and Chromones, 20.0% Depsides (Didepsides), 10.0% Quinones, 10.0% 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 0.942050624367416. 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_119.0450 0.168
  • Cc1ccc(C)c(O)c1 (2)
loss_32.0150 0.062
fragment_123.0550 0.050
fragment_163.0450 0.040
loss_85.9950 0.036
loss_86.0050 0.035
fragment_81.0350 0.032
fragment_177.0250 0.031
loss_134.1950 0.031
fragment_402.8850 0.031
fragment_281.0750 0.031
loss_76.0150 0.027
  • COC=O.O (1)
fragment_161.0450 0.018
fragment_470.1150 0.018
loss_66.9550 0.018
fragment_308.8950 0.017
fragment_452.1050 0.014
loss_84.9750 0.014
fragment_411.1750 0.014
loss_70.5650 0.013
fragment_134.4850 0.013
loss_42.0250 0.011
fragment_79.0550 0.011
fragment_282.0850 0.011
loss_173.0850 0.010
fragment_309.1050 0.010
fragment_367.1850 0.010
fragment_163.0250 0.009
loss_104.0150 0.009
  • C=O.COC=O.O (1)
fragment_175.0450 0.008
fragment_281.0550 0.008
loss_87.9850 0.007
  • O.O.cC(=O)O (1)
fragment_295.0950 0.007
fragment_352.1650 0.007
fragment_105.0550 0.006
loss_84.0250 0.006
  • Cc(o)cc=O (1)
fragment_412.1750 0.006
loss_42.9950 0.006
fragment_214.9150 0.006
loss_99.9950 0.005
fragment_121.0250 0.005
  • Cc1c(O)cccc1O (1)
fragment_368.1850 0.005
fragment_296.1050 0.005
fragment_133.0450 0.005
loss_60.0250 0.004
loss_31.1150 0.004
fragment_163.9450 0.004
loss_76.0050 0.004
fragment_282.0450 0.004
fragment_369.1650 0.004
fragment_178.0250 0.003
loss_31.0150 0.003
fragment_176.0150 0.003
fragment_113.1350 0.003
fragment_335.0450 0.003
fragment_294.0550 0.002
fragment_120.0550 0.002
loss_75.0150 0.002
loss_102.0350 0.002
  • C.C=O.COC=O (1)
fragment_107.0150 0.002
  • Oc1cccc(O)c1 (1)
fragment_133.0550 0.002
loss_34.2250 0.002
fragment_160.8450 0.002
fragment_226.0650 0.001
  • cc(ccC)OC(=O)c1c(C)ccc(C)c1O (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 15 100 100 0
Organooxygen compound 15 100 91.8 8.2
Benzenoid 4 26.7 27.2 0.5
Organic nitrogen compound 3 20 31.7 11.7
Organonitrogen compound 3 20 30.9 10.9
Oxacycle 3 20 13.8 6.2
Carbonyl group 3 20 20.5 0.5
Alcohol 2 13.3 12.0 1.3
Azacycle 2 13.3 14.0 0.6
Organopnictogen compound 1 6.7 24.8 18.1
Aromatic heteropolycyclic compound 1 6.7 15.4 8.8
1-hydroxy-2-unsubstituted benzenoid 1 6.7 2.5 4.2

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_630_Methyl beta-orcinolcarboxylate 195.0660 196.0732 None 1.000 0.313
LDB_708_Eugenitol 205.0490 206.0563 None 0.855 0.285
LDB_628_Methyl Haematommate 209.0445 210.0518 None 0.838 0.125
LDB_648_Skyrin 537.0789 538.0861 None 0.753 0.203
LDB_432_Orsellinic acid 167.0344 168.0417 None 0.690 0.129
LDB_646_Lobaric acid 455.1654 456.1727 None 0.627 0.158
LDB_136_Methyl beta-orcinolcarboxylate 195.0657 196.0730 None 0.216 0.169
LDB_181_Eugenitol 205.0501 206.0574 None 0.155 0.191
LDB_151_Squamatic acid 411.0692 412.0765 None 0.146 0.168
LDB_372_Obtusatic acid 345.0974 346.1047 None 0.131 0.081
LDB_471_b-Orcinolcarboxylic acid 181.0501 182.0574 None 0.120 0.108
LDB_785_"N_5,7-Dihydroxy-2,6,8-trimethylchromone" 219.0652 220.0724 None 0.100 0.170
LDB_319_Squamatic acid 801.1643 802.1716 None 0.078 0.167
LDB_124_Squamatic acid 389.0873 390.0946 None 0.057 0.167
LDB_813_Squamatic acid 389.0783 390.0855 None 0.057 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.