Mass2Motif: motif_17

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: 11 spectra, 4 molecules, 3 classes: 50.0% Depsidones, 25.0% Mycosporines, 25.0% Depsides (Didepsides)

Short Annotation: 11 spectra, 4 molecules, 3 classes: 50.0% Depsidones, 25.0% Mycosporines, 25.0% Depsides (Didepsides)

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 0.9360241423641087. 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_241.0850 0.150
  • Cc1cc(O)c(C)c(c1)Oc1ccc(O)cc1C (5)
fragment_329.0650 0.076
  • Cc1cc(O)c(C)c2c1C(=O)Oc1cc(O)c(C(=O)O)c(C)c1O2 (3)
fragment_201.0550 0.057
  • cc1cOc2c(C)ccc(C)c2C(=O)O1 (4)
fragment_283.1250 0.051
  • COC1C(=O)CC(CO)CC=1NC(CO)CCC(N)=O (2)
loss_128.0150 0.047
  • Ccc(cO)C(=O)O.O (2)
fragment_285.0750 0.034
  • Cc1cc(O)cc2OC(=O)c3c(C)cc(O)c(C)c3Oc12 (3)
fragment_195.1550 0.025
fragment_217.0850 0.023
  • Ccc1cOCc2c(C)cc(O)c(C)c2O1 (4)
fragment_138.0650 0.022
fragment_243.0650 0.021
  • cc1OC(=O)c2c(C)cc(O)c(C)c2Oc1cC (3)
loss_111.9750 0.021
fragment_330.0650 0.021
fragment_242.1050 0.019
fragment_226.0650 0.017
  • cc1OC(=O)c2c(C)ccc(C)c2Oc1cC (4)
fragment_194.1150 0.017
loss_154.0250 0.016
  • Ccc(C(=O)O)c(O)ccO (2)
loss_103.0050 0.016
  • O.O=C(O)ccO (2)
  • CO.O.cC(=O)O (1)
fragment_196.1050 0.016
fragment_137.0350 0.014
fragment_238.0950 0.013
  • NC(=O)CCCNC1=CC(=O)CC(O)(CO)C1 (1)
fragment_217.0950 0.013
loss_17.0050 0.012
fragment_428.1750 0.012
fragment_301.1350 0.011
  • COC1=C(NC(CO)CCC(N)=O)CC(O)(CO)CC1=O (1)
fragment_180.0650 0.010
  • CC1(O)CC(=O)C=C(C1)NCCO (1)
loss_131.9950 0.009
fragment_286.0850 0.009
  • Cc1cc(O)c(C)c(c1)Oc1ccc(O)c(C(=O)O)c1C (1)
fragment_175.0450 0.008
  • cOc1c(C)c(O)cc(C)c1C=O (1)
fragment_175.0350 0.008
  • cOc1c(C)c(O)cc(C)c1C=O (2)
loss_156.0050 0.007
fragment_173.0650 0.007
loss_109.0450 0.007
fragment_197.0650 0.007
loss_160.0350 0.007
fragment_119.0550 0.007
  • Cc1ccc(C)c(O)c1 (1)
loss_167.0750 0.006
loss_144.0050 0.006
fragment_242.0850 0.006
fragment_119.0650 0.006
fragment_202.0550 0.005
loss_127.0050 0.005
fragment_197.0750 0.005
loss_131.9850 0.005
fragment_93.0450 0.005
loss_18.0150 0.005
  • O (2)
loss_155.9950 0.004
fragment_173.0750 0.004
fragment_138.0350 0.004
  • Cc1cc(O)cc(O)c1O (1)
loss_94.0250 0.004
loss_182.0950 0.003
fragment_343.0850 0.003
fragment_139.0150 0.003
fragment_263.0950 0.003
fragment_213.0950 0.003
fragment_331.0650 0.003
fragment_120.0850 0.003
loss_61.9950 0.003
fragment_383.1850 0.003
fragment_351.1650 0.002
fragment_169.1050 0.002
fragment_120.0550 0.002
  • Cc1ccc(C)c(O)c1 (1)
loss_86.9650 0.002
fragment_268.1050 0.002
  • NC(=O)CCC(CO)NC1CC(CO)CC(=O)C=1O (1)
fragment_681.1250 0.002
fragment_243.0750 0.001
loss_130.0550 0.001
fragment_315.1250 0.001
fragment_283.2050 0.001
loss_63.9450 0.001
fragment_712.0550 0.001
loss_76.0150 0.001
loss_134.0650 0.001
fragment_311.1250 0.001
loss_159.9650 0.001
fragment_545.1150 0.001
loss_86.0050 0.001
  • O=C(O)ccO (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 11 100 100 0
Organooxygen compound 10 90.9 91.8 0.9
Organic nitrogen compound 2 18.2 31.7 13.6
Organopnictogen compound 2 18.2 24.8 6.6
Organonitrogen compound 2 18.2 30.9 12.7
Organoheterocyclic compound 1 9.1 14.6 5.5
Benzenoid 1 9.1 27.2 18.1
Azacycle 1 9.1 14.0 4.9
Amine 1 9.1 1.8 7.3
Oxacycle 1 9.1 13.8 4.8

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_3_Nornotatic acid 659.1401 660.1474 None 1.000 0.322
LDB_119_Nornotatic acid 659.1401 660.1474 None 0.996 0.384
LDB_326_Nornotatic acid 681.1220 682.1293 None 0.981 0.392
LDB_727_Nornotatic acid 329.0643 330.0716 None 0.920 0.425
LDB_537_Merochlorophaeic acid 445.1862 446.1935 None 0.855 0.154
LDB_463_Nornotatic acid 329.0661 330.0734 None 0.790 0.419
LDB_505_Mycosporine glutaminol 347.1454 348.1527 None 0.658 0.103
LDB_247_Nornotatic acid 329.0661 330.0734 None 0.629 0.418
LDB_514_Nornotatic acid 361.0923 362.0996 None 0.508 0.385
LDB_412_Mycosporine glutaminol 301.1400 302.1473 None 0.367 0.074
LDB_632_Notatic acid 343.0789 344.0861 None 0.066 0.210

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.