Mass2Motif: motif_78

Return to experiment 200421_LDB_POS_04

Mass2Motif Annotation

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

Annotation: 6 spectra, 3 molecules, 3 classes: 33.3% Diphenylethers, 33.3% Chromanes and Chromones, 33.3% Quinones

Short Annotation: 6 spectra, 3 molecules, 3 classes: 33.3% Diphenylethers, 33.3% Chromanes and Chromones, 33.3% 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 0.9694687518608637. 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_229.0450 0.098
  • O=C(c1cccc(O)c1)c1cc(O)cc(O)c1 (1)
loss_42.0150 0.056
  • C.C=O (1)
fragment_197.0650 0.055
  • ccc1cC(=O)c2cc(C)ccc2C1=O (1)
fragment_225.0550 0.040
  • O=C1c2ccccc2C(=O)c2c(O)cccc21 (3)
fragment_201.0550 0.037
  • cc1cC(=O)c2c(O)cc(C)cc2C1=O (3)
loss_70.0050 0.036
  • OcccO (3)
loss_74.0050 0.035
  • O.O.ccO (1)
fragment_173.0650 0.033
  • Cc1ccc2C(=O)ccC(=O)c2c1 (2)
loss_46.0050 0.032
  • C.O.O (3)
fragment_497.1750 0.028
loss_73.9950 0.027
fragment_499.1250 0.024
fragment_229.0550 0.023
loss_156.0050 0.023
fragment_115.0550 0.022
loss_42.0050 0.022
fragment_109.0250 0.018
  • Cc1cc(=O)cco1 (2)
fragment_91.9650 0.017
fragment_169.0650 0.017
loss_98.0050 0.016
  • O.cc(O)ccO (1)
fragment_251.0550 0.016
loss_97.9950 0.015
loss_101.9750 0.014
fragment_169.0850 0.014
loss_101.9950 0.014
fragment_135.0450 0.012
  • Cc1cc(O)cc(C=O)c1 (3)
loss_136.0150 0.012
  • O=Cc1ccc(O)cc1O (3)
fragment_169.0450 0.012
  • CC(=O)OCCCCOC(C)=O (2)
fragment_141.0750 0.011
fragment_293.0650 0.011
  • CC(=O)OCC(O)Oc1cc(O)c2c(=O)ccoc2c1C (2)
fragment_197.0550 0.011
  • ccc1cC(=O)c2cc(C)ccc2C1=O (1)
loss_129.8950 0.011
fragment_141.1750 0.011
fragment_297.0750 0.010
fragment_207.0650 0.009
  • Cc1cc(=O)c2c(O)cc(O)c(C)c2o1 (2)
loss_129.9850 0.009
fragment_315.0850 0.009
  • CC(=O)OCCOC(C)Oc1ccc2c(=O)cc(C)oc2c1C (2)
loss_125.9250 0.009
fragment_145.1350 0.009
fragment_439.1050 0.007
loss_120.0450 0.007
fragment_353.0850 0.007
fragment_115.2650 0.007
loss_155.7950 0.007
fragment_63.8950 0.006
fragment_269.0850 0.005
fragment_191.0350 0.005
  • Cc1c(O)cc(O)c2c(=O)ccoc12 (1)
fragment_145.0650 0.005
loss_125.9950 0.005
fragment_233.0450 0.005
fragment_127.0350 0.004
  • CCOCCOC(C)=O (2)
fragment_91.0550 0.003
  • Cc1ccccc1 (2)
loss_180.0050 0.003
  • O.O=Cc1cc(O)cc(O)c1C=O (2)
fragment_95.0150 0.003
  • cc(O)ccC=O (1)
loss_176.0450 0.003
  • Cc1ccc(C(=O)ccO)c(O)c1 (1)
fragment_117.0450 0.002
loss_154.0150 0.002
loss_129.9950 0.002
loss_179.0950 0.001
fragment_243.0650 0.001
fragment_65.0350 0.001
  • ccc(c)C (1)

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 95.7 4.3
Carbonyl group 2 33.3 20 13.3
Benzenoid 2 33.3 22.0 11.3
Carboxylic acid ester 1 16.7 3.5 13.2
Organoheterocyclic compound 1 16.7 15.0 1.6
Oxacycle 1 16.7 18.7 2.0

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_26_Emodin 271.0602 270.0529 None 1.000 0.538
LDB_432_Emodin 271.0606 270.0533 None 0.991 0.493
LDB_608_Emodin 271.0606 270.0533 None 0.940 0.441
LDB_114_Acetylloboridin 559.1428 558.1355 None 0.895 0.271
LDB_355_Lobariolcarboxylic acid (Lobarin) 971.3677 970.3604 None 0.677 0.045
LDB_334_Acetylloboridin 1095.2958 1094.2885 None 0.201 0.228

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.