Mass2Motif: motif_41

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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: 10 spectra, 4 molecules, 1 class: 100.0% Depsidones

Short Annotation: 10 spectra, 4 molecules, 1 class: 100.0% 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 0.9492395324032995. 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_339.0550 0.184
  • Cc1ccc(C=O)c2Oc3c4COC(=O)c4c(O)c(C)c3OC(=O)c12 (3)
  • Cc1cc(C(=O)O)c(C)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc12 (2)
fragment_385.0550 0.112
  • COc1cc(C)c2C(=O)Oc3c(CO)c(O)c4C(=O)OCc4c3Oc2c1C=O (3)
fragment_479.2050 0.104
fragment_313.0350 0.041
  • Cc1cc(O)c(C=O)c2Oc3ccc(O)c(CO)c3OC(=O)c12 (3)
loss_96.0350 0.038
fragment_523.1950 0.038
fragment_243.0650 0.038
fragment_311.0550 0.036
  • COc1cc(C)c2C(=O)Oc3c(cccc3Oc2c1C=O)CO (3)
fragment_367.0450 0.025
  • COc1cc(C)c2C(=O)Oc3c(cc4C(=O)OCc4c3Oc2c1C=O)CO (3)
  • CC(=O)OCc1cc(cc2Oc3c(C=O)ccc(C)c3C(=O)Oc12)C(=O)O (1)
fragment_257.0450 0.020
  • Ccc1cOc2c(C=O)c(cc(C)c2C(=O)O1)OC (3)
  • cc(C)c1cOC(=O)c2c(C)cc(O)c(C=O)c2O1 (1)
  • Cc(cO)c1cOc2c(C=O)ccc(C)c2C(=O)O1 (1)
fragment_191.0350 0.017
fragment_287.0550 0.015
  • cc(CO)c1cOc2c(C=O)c(cc(C)c2C(=O)O1)OC (3)
loss_50.0350 0.015
  • C.O.O (1)
fragment_193.0550 0.013
  • COc1cc(C)c(C=O)c(O)c1C=O (2)
  • COc1cc(C)c(cc1C=O)C(=O)O (1)
loss_90.0350 0.013
  • C.O=COCO (1)
loss_192.0250 0.012
loss_160.0050 0.012
fragment_505.1850 0.011
loss_107.0550 0.010
fragment_482.0850 0.010
loss_41.1150 0.010
loss_124.0350 0.010
fragment_403.0650 0.010
  • COc1cc(C)c2c(c1C=O)Oc1c(c(CO)c(O)c3c1C(O)OC3=O)OC2=O (1)
loss_177.0250 0.009
loss_122.0550 0.009
fragment_505.1950 0.008
loss_109.0350 0.008
fragment_357.0650 0.008
  • Cc1cc(O)c(C=O)c2Oc3c(C)c(C(=O)O)c(O)c(C)c3OC(=O)c12 (2)
  • Cc1ccc(C=O)c2Oc3c(OC(=O)c12)c(C)c(O)c1C(=O)OC(O)c31 (1)
  • Cc1ccc(C=O)c2Oc3c(OC(=O)c12)c(cc1C(=O)OC(O)c13)CO (1)
fragment_209.0450 0.008
fragment_361.5750 0.007
loss_161.6150 0.007
fragment_99.0050 0.007
  • O=C1ccC(O)O1 (2)
fragment_231.0650 0.005
  • CccOC(=O)c1cc(C=O)c(cc1C)OC (2)
loss_146.0250 0.005
  • O.O=C1OC(O)cc1cO (1)
loss_68.0450 0.004
fragment_223.0650 0.004
loss_116.0150 0.004
  • O.O=C1ccC(O)O1 (1)
loss_133.0350 0.004
loss_148.0350 0.004
fragment_399.0750 0.003
  • CC(=O)OCc1cc(C(=O)O)c(C)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc12 (1)
loss_178.0450 0.003
fragment_229.0550 0.003
loss_36.0150 0.003
loss_174.0150 0.003
  • O.O=C1OC(O)c(cO)c1cO (1)
loss_163.0450 0.003
fragment_229.0450 0.003
  • CccOC(=O)c1cc(C=O)c(cc1C)OC (1)
fragment_227.0750 0.003
fragment_119.0150 0.002
loss_172.0050 0.002
  • O.O=C1OC(O)c(cO)c1cO (1)
fragment_259.0650 0.002
  • Ccc1cOc2c(C=O)c(cc(C)c2C(=O)O1)OC (1)
loss_50.0050 0.002
loss_189.0250 0.002
fragment_370.0950 0.002
fragment_91.9650 0.002
fragment_283.0550 0.001
  • Cc1ccc(C=O)c2Oc3cccc(CO)c3OC(=O)c12 (1)
loss_120.0050 0.001
  • CO.O.O=COCO (1)
fragment_313.0750 0.001
  • Cc1cc(O)c(C)c2OC(=O)c3c(C)cc(O)c(C=O)c3Oc12 (1)
loss_176.0250 0.001
fragment_152.1250 0.001
loss_122.0150 0.001
loss_165.0250 0.001
loss_191.0450 0.001
loss_193.0250 0.001
loss_175.9950 0.001
fragment_402.1150 0.001
loss_17.9750 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 10 100 100 0
Organooxygen compound 10 100 95.7 4.3
Oxacycle 5 50 18.7 31.3
Alcohol 4 40 15.8 24.2
Secondary alcohol 4 40 7.7 32.3
Organoheterocyclic compound 4 40 15.0 25.0
Oxane 1 10 2.7 7.3
O-glycosyl compound 1 10 1.3 8.7
Polyol 1 10 3.0 7.0
Acetal 1 10 1.7 8.3
Glycosyl compound 1 10 1.5 8.5
Benzenoid 1 10 22.0 12.0
Carbonyl group 1 10 20 10

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_451_Constictic acid 435.0927 434.0854 None 1.000 0.628
LDB_413_Constictic acid 822.1518 821.1445 None 1.000 0.531
LDB_178_Lividic acid 1023.3990 1022.3917 None 1.000 0.155
LDB_154_Constictic acid 403.0665 402.0592 None 0.694 0.556
LDB_143_Constictic acid 420.0931 419.0858 None 0.679 0.570
LDB_665_Lividic acid 523.1944 522.1871 None 0.636 0.147
LDB_210_Lividic acid 523.1944 522.1871 None 0.511 0.117
LDB_725_Stictic acid 404.0982 403.0909 None 0.297 0.218
LDB_163_Physodalic acid 417.0822 416.0749 None 0.105 0.225
LDB_420_Physodalic acid 434.1087 433.1014 None 0.097 0.184

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.