Mass2Motif: motif_45

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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: 7 spectra, 5 molecules, 5 classes: 20.0% Terpenoids : Diterpenes, 20.0% Cleavage Products of Depsides and Depsidones, 20.0% Xanthones and bis-Xanthones, 20.0% Depsides (Didepsides), 20.0% Quinones

Short Annotation: 7 spectra, 5 molecules, 5 classes: 20.0% Terpenoids : Diterpenes, 20.0% Cleavage Products of Depsides and Depsidones, 20.0% Xanthones and bis-Xanthones, 20.0% Depsides (Didepsides), 20.0% Quinones

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 0.9597555197510325. 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_319.0950 0.053
  • CCCCCC(=O)Cc1cc(O)ccc1C(=O)Oc1ccccc1 (1)
fragment_259.0250 0.041
  • O=C(O)ccc1cC(=O)c2c(O)cc(O)cc2C1=O (1)
fragment_257.0450 0.039
fragment_283.0250 0.029
  • O=C(O)c1ccc2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 (2)
fragment_108.9050 0.026
loss_18.7950 0.026
fragment_409.9750 0.026
loss_164.3450 0.026
fragment_284.2950 0.026
loss_65.1450 0.026
fragment_199.0350 0.025
  • ccc1cC(=O)c2cccc(O)c2C1=O (1)
loss_98.0050 0.024
fragment_227.0350 0.024
  • O=C(c1cccc(O)c1)c1cc(O)cc(O)c1 (1)
loss_42.0050 0.023
fragment_149.1350 0.020
  • C=C1CC2(CC)CCCC1C2 (1)
loss_124.1250 0.020
  • CC1CCCC(C)(C)C1 (1)
loss_42.0150 0.018
loss_110.1050 0.016
fragment_163.1450 0.016
  • C=C1CC2(CCC)CCCC1C2 (1)
loss_102.0150 0.016
fragment_199.0150 0.016
loss_93.1450 0.015
fragment_381.9750 0.015
fragment_171.0450 0.015
  • cc1cC(=O)c2ccccc2C1=O (1)
loss_166.1850 0.014
fragment_107.0650 0.014
loss_43.9850 0.014
loss_101.9950 0.014
  • O.O.ccC(=O)O (1)
fragment_203.0250 0.013
loss_129.9950 0.013
fragment_88.0750 0.012
fragment_203.0350 0.011
  • cc1cC(=O)c2c(O)cc(O)cc2C1=O (1)
fragment_215.0350 0.011
  • cc(O)c1cC(=O)c2cccc(O)c2C1=O (1)
loss_85.9950 0.011
  • O.ccC(=O)O (1)
loss_149.9150 0.011
fragment_123.3350 0.011
loss_136.0150 0.011
  • O=Cc1cc(O)cc(O)c1 (1)
fragment_165.0150 0.011
  • O=Cc1ccc(cc1O)C(=O)O (1)
loss_74.0150 0.010
fragment_227.0250 0.010
fragment_255.0350 0.010
loss_152.1650 0.010
fragment_121.0950 0.010
loss_33.1250 0.010
fragment_441.9950 0.010
loss_111.1550 0.009
fragment_363.9650 0.009
loss_185.9750 0.009
fragment_115.0550 0.008
fragment_175.1750 0.007
loss_98.0850 0.007
loss_56.0450 0.006
fragment_217.2050 0.006
loss_70.0750 0.006
  • CCC(C)C (1)
fragment_203.1750 0.006
  • C=C1CC23CCCC(C)(C)C2CCC1C3 (1)
fragment_175.0950 0.005
loss_125.9350 0.005
fragment_175.0350 0.005
  • O=C1ccC(=O)c2c(O)cccc21 (1)
loss_125.9950 0.005
  • O.cc(ccO)C(=O)O (1)
loss_141.9750 0.005
fragment_159.0550 0.005
loss_179.9650 0.003
loss_169.9850 0.003
fragment_131.0450 0.003
fragment_121.0650 0.003
fragment_330.0850 0.003
loss_188.9850 0.002
fragment_112.0450 0.002
fragment_91.0550 0.002
loss_197.9350 0.002
fragment_103.1050 0.002
loss_18.0450 0.002
fragment_255.2050 0.002
fragment_301.0850 0.001
fragment_751.9250 0.001
fragment_537.8650 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 7 100 100 0
Organooxygen compound 7 100 95.7 4.3
Benzenoid 2 28.6 22.0 6.6
Organic nitrogen compound 1 14.3 18.5 4.2
Organopnictogen compound 1 14.3 14.1 0.2
Organonitrogen compound 1 14.3 18.9 4.6
Oxacycle 1 14.3 18.7 4.4
Aromatic heteropolycyclic compound 1 14.3 10.3 4.0

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_81_Kaurane 273.2535 272.2462 None 1.000 0.236
LDB_502_Methyl Haematommate 475.1216 474.1143 None 1.000 0.120
LDB_564_"1,6-Dihydroxy-3,8-dimethylxanthone" 303.0869 302.0796 None 1.000 0.065
LDB_744_Arthoniaic acid 567.1996 566.1923 None 1.000 0.054
LDB_147_Arthoniaic acid 567.1996 566.1923 None 0.984 0.054
LDB_38_Emodic acid 301.0338 300.0265 None 0.845 0.311
LDB_493_Emodic acid 301.0348 300.0275 None 0.787 0.314

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.