Mass2Motif: motif_22

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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, 4 molecules, 3 classes: 50.0% Depsidones, 25.0% Polyols Monosaccharides Carbohydrates, 25.0% Quinones

Short Annotation: 7 spectra, 4 molecules, 3 classes: 50.0% Depsidones, 25.0% Polyols Monosaccharides Carbohydrates, 25.0% 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 0.9502085991495369. 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_325.0350 0.172
  • O=C(c1cc2cc(O)c(O)cc2o1)c1coc2cc(O)c(O)cc12 (3)
  • Cc1cc(O)c(C=O)c2Oc3cc(C=O)c(O)c(C)c3OC(=O)c12 (2)
  • Cc1cc2C(=O)OC(O)c2c2Oc3cc(O)cc(C)c3C(=O)Oc12 (1)
fragment_353.0250 0.051
  • Cc1cc(O)c(C=O)c2Oc3c4COC(=O)c4cc(CO)c3OC(=O)c12 (2)
  • O=C1c2oc3cc(O)c(O)cc3c2C(=O)c2oc3cc(O)c(O)cc3c21 (1)
fragment_297.0350 0.046
  • Cc1cc(O)c(C=O)c2Oc3ccc(O)c(C)c3OC(=O)c12 (3)
  • O=C(cc1ccc(O)c(O)c1)c1cc2cc(O)c(O)cc2o1 (2)
fragment_299.0150 0.042
  • O=Cc1c(O)ccc2C(=O)Oc3c(ccc(O)c3CO)Oc21 (2)
fragment_371.0350 0.036
  • Cc1cc(O)c(C=O)c2Oc3c4COC(=O)c4c(O)c(CO)c3OC(=O)c12 (2)
loss_114.0550 0.034
  • O.O.O.OCCO (1)
fragment_69.0350 0.031
  • CCC(C)O (1)
loss_96.0450 0.031
loss_85.9750 0.031
loss_122.0550 0.029
  • OCC(O)C(O)CO (1)
loss_39.9750 0.029
loss_111.9850 0.018
loss_90.0350 0.017
  • C.O=COCO (1)
fragment_215.0350 0.017
  • CccOC(=O)c1cc(C=O)c(O)cc1C (3)
fragment_343.0450 0.016
  • Cc1cc(O)c(C=O)c(c1)Oc1cc(CO)c(O)c2C(=O)OC(O)c12 (2)
fragment_229.0450 0.015
  • Ccc1cOc2c(C=O)ccc(C)c2C(=O)O1 (3)
fragment_299.0250 0.015
loss_124.0350 0.014
loss_68.0450 0.012
fragment_243.0250 0.010
  • Cc1ccc(C=O)c2Occ(cCO)OC(=O)c12 (2)
  • Ccc1cOC(=O)c2c(C)cc(O)c(C=O)c2O1 (1)
loss_195.9750 0.010
fragment_179.0350 0.009
  • Cc1cc(O)c(C=O)c(O)c1C=O (2)
loss_83.9850 0.009
  • O.cc(O)cO (2)
fragment_307.0250 0.009
  • O=C(c1cc2cc(O)ccc2o1)c1coc2cc(O)c(O)cc12 (3)
  • Cc1cc(C=O)cc2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc12 (1)
fragment_279.0250 0.008
  • O=C(cc1ccc(O)c(O)c1)c1cc2cc(O)ccc2o1 (3)
loss_55.9850 0.008
  • O=Cco (1)
fragment_297.0450 0.008
  • O=C(cc1ccc(O)c(O)c1)c1cc2cc(O)c(O)cc2o1 (1)
loss_36.0250 0.008
  • O.O (3)
loss_100.0350 0.007
fragment_83.0450 0.007
loss_113.9750 0.007
fragment_269.0450 0.007
  • cc1coc2C(=O)c3c(Cc21)oc1cc(O)c(O)cc31 (3)
  • Cc1cc(O)cc2Oc3cccc(CO)c3OC(=O)c12 (1)
loss_98.0550 0.007
  • O.O.OCCO (1)
fragment_85.0250 0.007
  • CC(O)CCO (1)
loss_160.0050 0.006
  • O.O.O=C1OC(O)cc1cO (1)
fragment_241.0450 0.006
  • cc(C)c1cOc2c(C=O)ccc(C)c2C(=O)O1 (1)
loss_84.0450 0.006
  • CO.O.O.O (1)
fragment_99.0450 0.006
  • OCCCCCO (1)
loss_192.0250 0.005
fragment_99.0050 0.005
  • O=C1ccC(O)O1 (1)
fragment_385.0550 0.005
fragment_119.0150 0.005
  • O=Cc1ccccc1O (2)
fragment_251.0350 0.005
  • cc1cc2C(=O)c3oc4ccccc4c3C(=O)c2o1 (2)
fragment_111.0450 0.005
  • CC(O)CCCCO (1)
loss_72.0450 0.005
  • O.O.O.O (1)
fragment_223.0450 0.004
fragment_61.0250 0.004
  • OCCO (1)
fragment_129.0550 0.004
  • CC(O)CC(O)CCO (1)
loss_54.0350 0.004
  • O.O.O (1)
loss_167.9850 0.004
loss_57.9850 0.004
loss_50.0050 0.004
  • O.O.O (1)
loss_174.0150 0.004
  • O.O=C1OC(O)c(cO)c1cO (1)
fragment_57.0350 0.004
  • CC(C)O (1)
loss_126.0550 0.004
  • O.O.OCC(O)CO (1)
loss_89.9950 0.004
  • O.O=COCO (1)
fragment_207.0250 0.004
  • O=COc1cc2COC(=O)c2cc1CO (1)
loss_129.9850 0.003
loss_181.9650 0.003
loss_146.0250 0.003
  • O.O=C1OC(O)cc1cO (1)
fragment_177.0150 0.003
  • Cc1ccc2c(C(=O)OC2O)c1O (1)
  • Cc1cc(O)c(C=O)c(O)c1C=O (1)
  • O=Cc1cc2cc(O)c(O)cc2o1 (1)
fragment_403.0650 0.003
fragment_335.0150 0.003
  • O=C1c2oc3cc(O)c(O)cc3c2C(=O)c2oc3ccc(O)cc3c21 (3)
loss_157.9850 0.003
fragment_195.0450 0.003
loss_139.9750 0.003
loss_169.9650 0.003
loss_178.0450 0.003
fragment_147.0650 0.002
  • CC(O)C(O)CC(O)CO (1)
fragment_195.0250 0.002
  • O=C1OC(O)c2ccc(CO)c(O)c21 (1)
fragment_213.0550 0.002
loss_50.0350 0.002
loss_152.0350 0.002
loss_148.0050 0.002
loss_129.9650 0.002
fragment_281.0450 0.002
  • Cc1cccc2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc12 (1)
fragment_368.0750 0.002
loss_42.9350 0.002
loss_175.9950 0.002
fragment_309.0350 0.001
loss_101.9750 0.001
loss_31.9950 0.001
  • O.O (1)
loss_44.9550 0.001
fragment_366.0650 0.001
loss_197.9550 0.001
fragment_357.0650 0.001
  • Cc1cc(O)c(C=O)c2Oc3c4COC(=O)c4cc(CO)c3OC(=O)c12 (1)

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 6 85.7 95.7 10.0
Oxacycle 3 42.9 18.7 24.2
Organoheterocyclic compound 2 28.6 15.0 13.5
Benzenoid 2 28.6 22.0 6.6
1-hydroxy-2-unsubstituted benzenoid 1 14.3 3.5 10.8
Phenol 1 14.3 1.2 13.1
1-hydroxy-4-unsubstituted benzenoid 1 14.3 1.7 12.5

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_545_Norstictic acid 411.0118 410.0045 None 1.000 0.502
LDB_173_Thelephoric acid 722.0782 721.0709 None 1.000 0.297
LDB_155_D-Mannitol 183.0869 182.0796 None 0.993 0.174
LDB_393_Salazinic acid 421.0771 420.0698 None 0.939 0.598
LDB_167_Salazinic acid 389.0509 388.0436 None 0.669 0.472
LDB_588_Thelephoric acid 353.0297 352.0224 None 0.628 0.262
LDB_346_Thelephoric acid 353.0297 352.0224 None 0.530 0.283

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.