Mass2Motif: motif_2

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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, 4 molecules, 4 classes: 25.0% Cleavage Products of Depsides and Depsidones, 25.0% Chromanes and Chromones, 25.0% Dibenzofuranes, 25.0% N-Containing Compounds

Short Annotation: 12 spectra, 4 molecules, 4 classes: 25.0% Cleavage Products of Depsides and Depsidones, 25.0% Chromanes and Chromones, 25.0% Dibenzofuranes, 25.0% N-Containing Compounds

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 0.9371787719321556. 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_243.1150 0.141
  • NC(CC(=O)N1CCCC1C=O)c1ccccc1 (5)
fragment_310.1550 0.084
  • CCCCCc1cc(O)cc2oc3cc(O)cc(CCC)c3c12 (3)
fragment_175.0350 0.058
  • Cc1ccc2occc(=O)c2c1O (1)
loss_63.9650 0.052
loss_155.9950 0.051
fragment_83.0150 0.051
loss_91.9650 0.041
  • Cco.Cl.O (1)
fragment_147.0450 0.041
  • cc(=O)c1ccc(O)c(C)c1 (1)
fragment_244.1150 0.033
loss_63.9750 0.029
loss_115.0650 0.029
fragment_122.0450 0.029
loss_35.9750 0.024
  • Cl (2)
fragment_203.0350 0.024
  • Cc1cc(=O)c2c(O)c(C)c(O)cc2o1 (2)
fragment_175.0450 0.022
fragment_369.1750 0.017
  • CCCCCc1c(C(=O)O)c(O)cc2oc3cc(OC)cc(CCC)c3c12 (2)
fragment_487.2350 0.017
  • O=C1NC(c2ccccc2)CC(=O)N2CCCC2C(=O)NC(c2ccccc2)CC(=O)N2CCCC12 (2)
fragment_325.1850 0.015
  • CCCCCc1cc(O)cc2oc3cc(cc(CCC)c3c12)OC (3)
fragment_135.0550 0.015
loss_102.0650 0.014
fragment_119.0150 0.013
  • Cc1c(O)cccc1O (1)
loss_119.9950 0.013
  • Cc(o)cc=O.Cl (1)
loss_88.0450 0.010
fragment_149.0650 0.010
fragment_200.1050 0.010
  • O=C(CCc1ccccc1)N1CCCC1 (3)
fragment_113.0750 0.009
  • NC(=O)C1CCCN1 (3)
loss_101.0550 0.008
fragment_198.0950 0.007
  • O=C(CCc1ccccc1)N1CCCC1 (2)
fragment_243.1850 0.005
loss_62.9650 0.004
fragment_176.0450 0.004
loss_119.9850 0.004
fragment_119.0250 0.004
loss_103.9850 0.004
fragment_135.0250 0.004
loss_144.0750 0.004
fragment_93.0350 0.004
fragment_133.0250 0.003
  • Cc1cc(c=O)ccc1O (1)
loss_105.9850 0.003
  • Cl.O.cc(C)o (1)
loss_114.0750 0.003
fragment_198.0850 0.002
fragment_243.2650 0.002
fragment_54.2350 0.002
loss_184.7750 0.002
fragment_91.9750 0.001
loss_175.9850 0.001
fragment_63.0250 0.001
loss_103.9750 0.001
fragment_135.0350 0.001
fragment_254.0950 0.001
  • CCCc1cc(cc2oc3cc(O)ccc3c12)OC (3)
fragment_163.0050 0.001
loss_76.0050 0.001
fragment_215.1150 0.001
  • CC(NC(=O)C1CCCN1)c1ccccc1 (1)
fragment_138.0550 0.001
  • CC(=O)N1CCCC1C=O (1)
loss_174.0050 0.001
fragment_65.0050 0.001
fragment_109.0250 0.001
loss_129.9850 0.001
fragment_243.3550 0.001
fragment_238.0650 0.001
  • CCCc1cc(O)cc2oc3cc(O)ccc3c12 (3)
fragment_225.1050 0.001
  • CCC(NC(=O)C1CCCN1)c1ccccc1 (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 7 58.3 91.8 33.5
Organonitrogen compound 6 50 30.9 19.1
Organic nitrogen compound 5 41.7 31.7 9.9
Organopnictogen compound 4 33.3 24.8 8.6
Carbonyl group 1 8.3 20.5 12.1
Azacycle 1 8.3 14.0 5.6
Alcohol 1 8.3 12.0 3.7

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_600_Rupicolin (sordidone) 239.0089 240.0162 None 1.000 0.286
LDB_547_Rupicolin (sordidone) 239.0111 240.0184 None 1.000 0.325
LDB_64_Rupicolin (sordidone) 239.0111 240.0184 None 1.000 0.349
LDB_49_Roccanin 487.2345 488.2418 None 1.000 0.171
LDB_774_Roccanin 487.2300 488.2373 None 1.000 0.195
LDB_285_Didymic acid 761.3302 762.3375 None 1.000 0.119
LDB_400_Roccanin 487.2345 488.2418 None 1.000 0.199
LDB_303_Didymic acid 739.3482 740.3555 None 0.986 0.119
LDB_272_Roccanin 533.2400 534.2473 None 0.848 0.184
LDB_533_4-O-methylolivetolcarboxylic acid 237.1127 238.1200 None 0.734 0.124
LDB_479_Roccanin 533.2400 534.2473 None 0.426 0.215
LDB_161_Didymic acid 369.1702 370.1775 None 0.408 0.089

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.