Mass2Motif: motif_80

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: 16 spectra, 9 molecules, 3 classes: 55.6% Quinones, 22.2% Dibenzofuranes, 22.2% Depsidones

Short Annotation: 16 spectra, 9 molecules, 3 classes: 55.6% Quinones, 22.2% Dibenzofuranes, 22.2% 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 0.9510219636557407. 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_225.0550 0.206
  • Cc1cc(O)cc(c1)C(=O)c1cccc(O)c1 (3)
  • Cc1cccc2Oc3ccccc3OC(=O)c12 (2)
  • Cc1cc(O)cc2oc3cc(O)cc(C)c3c12 (1)
  • Cc1cccc(c1)C(=O)c1cc(O)cc(O)c1 (1)
Show More
loss_71.9850 0.100
  • COC=O.O (2)
  • O.O.ccO (2)
fragment_197.0650 0.058
  • ccc1cC(=O)c2cc(C)ccc2C1=O (2)
  • Cc1cc(O)cc2oc3ccccc3c12 (1)
  • Cccc1cC(=O)c2ccccc2C1=O (1)
fragment_197.0550 0.054
loss_99.9750 0.026
  • O.O=C(O)ccO (1)
fragment_226.0550 0.021
loss_180.0250 0.021
fragment_209.0550 0.021
fragment_291.0650 0.021
  • O=C1C(O)=C(c2ccccc2)C(=O)C(O)=C1c1ccccc1 (1)
fragment_563.0950 0.021
fragment_196.0550 0.019
  • Cc1cc(O)cc2oc3ccccc3c12 (2)
fragment_254.0650 0.019
loss_135.0150 0.019
fragment_241.0450 0.018
fragment_169.0650 0.017
  • cc1oc2cccc(C)c2c1cC (1)
loss_72.9950 0.017
  • COC=O.O (2)
fragment_313.0650 0.014
loss_87.0050 0.014
  • O.OcccO (1)
loss_127.9750 0.012
loss_101.9950 0.012
  • O.O=C(O)ccO (2)
fragment_167.0550 0.012
  • cc1oc2cccc(C)c2c1cC (2)
fragment_253.0450 0.012
fragment_182.0350 0.011
  • cc1cC(=O)c2ccc(C)cc2C1=O (1)
fragment_141.0750 0.011
loss_136.0350 0.011
loss_164.0250 0.010
fragment_237.0550 0.010
loss_152.0150 0.010
fragment_181.0650 0.009
loss_99.9950 0.009
fragment_169.0550 0.009
loss_164.0050 0.008
loss_163.0250 0.008
loss_108.0350 0.007
fragment_281.0450 0.007
loss_164.0150 0.006
  • O=Cc1cc(O)cc(O)c1C=O (2)
  • Cc1cc(O)cc(O)c1C(=O)O (1)
fragment_357.0550 0.006
fragment_105.0350 0.006
  • Cc1cccc(O)c1 (3)
fragment_213.0550 0.006
  • Cccc1cOc2cccc(C)c2C(=O)O1 (1)
loss_100.9850 0.006
fragment_168.0550 0.006
loss_137.9950 0.005
  • O=C1OCcc1c(O)cO (1)
fragment_175.0350 0.005
  • ccOC(=O)c1ccc(O)cc1C (1)
fragment_104.9750 0.005
fragment_210.0250 0.004
fragment_185.0650 0.004
  • cc1cCc2c(O)cc(C)cc2C1=O (1)
fragment_182.0450 0.004
fragment_195.0450 0.003
  • ccc1cC(=O)c2cc(C)ccc2C1=O (1)
loss_73.9950 0.003
  • O.O.ccO (1)
fragment_314.0650 0.003
loss_75.0150 0.003
fragment_149.0550 0.003
loss_83.9850 0.003
  • O.OcccO (1)
loss_31.0250 0.002
fragment_358.0550 0.002
loss_98.0050 0.002
  • O.cc(O)ccO (1)
loss_114.9650 0.002
loss_42.0050 0.002
loss_182.0250 0.001
fragment_171.0450 0.001
  • Cc1ccc2C(=O)ccC(=O)c2c1 (1)
fragment_54.6950 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 16 100 100 0
Organooxygen compound 16 100 91.8 8.2
Carbonyl group 6 37.5 20.5 17.0
Benzenoid 4 25 27.2 2.2
Aromatic heteropolycyclic compound 3 18.8 15.4 3.3
Carboxylic acid ester 2 12.5 3.3 9.2
Organic nitrogen compound 2 12.5 31.7 19.2
Alcohol 2 12.5 12.0 0.5
Heteroaromatic compound 2 12.5 5.3 7.2
Organonitrogen compound 1 6.3 30.9 24.6
Primary alcohol 1 6.3 0.5 5.8
Oxane 1 6.3 1.5 4.8
Secondary alcohol 1 6.3 6.1 0.1
Organoheterocyclic compound 1 6.3 14.6 8.3
Oxacycle 1 6.3 13.8 7.6
O-glycosyl compound 1 6.3 0.9 5.4
Polyol 1 6.3 1.5 4.8
Acetal 1 6.3 1.1 5.1
Glycosyl compound 1 6.3 0.6 5.6
1-hydroxy-2-unsubstituted benzenoid 1 6.3 2.5 3.8

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_710_Strepsilin 269.0444 270.0516 None 0.938 0.473
LDB_814_Psoromic acid 389.0794 390.0866 None 0.913 0.432
LDB_414_Strepsilin 269.0450 270.0523 None 0.877 0.516
LDB_210_Strepsilin 269.0450 270.0523 None 0.786 0.468
LDB_25_Polyporic acid 605.1212 606.1285 None 0.754 0.021
LDB_454_Emodin 269.0450 270.0523 None 0.661 0.432
LDB_726_Emodin 269.0451 270.0524 None 0.550 0.419
LDB_612_Variolaric acid 313.0324 314.0397 None 0.497 0.415
LDB_70_Rugulosin 1105.2167 1106.2239 None 0.439 0.139
LDB_165_Emodin 269.0450 270.0523 None 0.429 0.368
LDB_310_Variolaric acid 313.0348 314.0421 None 0.300 0.307
LDB_755_Porphyrilic acid 313.0299 314.0372 None 0.234 0.206
LDB_760_Chrysophanol 253.0500 254.0573 None 0.218 0.193
LDB_489_Variolaric acid 313.0348 314.0421 None 0.196 0.274
LDB_11_Strepsilin 539.0978 540.1051 None 0.137 0.141
LDB_373_Endocrocin 313.0348 314.0421 None 0.132 0.226

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.