Mass2Motif: motif_87

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: 38 spectra, 18 molecules, 4 classes: 44.4% Depsides (Didepsides), 22.2% Cleavage Products of Depsides and Depsidones, 22.2% Depsides (Tridepsides), 11.1% Xanthones and bis-Xanthones

Short Annotation: Orsellinic acid moiety in Depsides

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 0.9361288360176556. 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_167.0350 0.291
  • Cc1cc(O)cc(O)c1C(=O)O (16)
  • Cc1cc(O)c(C=O)c(O)c1O (1)
  • Cc1cc(O)c(O)c(O)c1C=O (1)
fragment_149.0250 0.160
  • Cc1cc(O)cc(O)c1C=O (6)
  • Cc1cccc(O)c1C(=O)O (4)
  • Cc1cc(O)c(C=O)c(O)c1 (1)
loss_150.0250 0.074
fragment_123.0450 0.068
  • Cc1cc(O)cc(O)c1 (5)
fragment_105.0350 0.067
  • Cc1cccc(O)c1 (7)
loss_150.0350 0.032
  • Cc1cccc(O)c1C(=O)O (5)
  • Cc1cc(O)cc(O)c1C=O (3)
fragment_317.0650 0.029
  • Cc1cc(cc(O)c1C(=O)O)OC(=O)c1c(C)cc(O)cc1O (6)
  • Cc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)O (2)
  • Cc1cccc(O)c1C(=O)Oc1c(O)cc(O)c(C(=O)O)c1C (2)
fragment_331.0850 0.022
  • COc1cc(cc(C)c1C(=O)O)OC(=O)c1c(C)cc(O)cc1O (2)
fragment_149.0350 0.021
loss_168.0450 0.018
  • Cc1cc(O)cc(O)c1C(=O)O (2)
fragment_271.0850 0.014
  • Cc1cc(O)cc(O)c1C(=O)OCC(O)C(O)CO (4)
loss_149.0150 0.013
fragment_168.0350 0.011
loss_196.0650 0.010
fragment_339.0450 0.008
  • CCCOC(=O)c1c(C)cc(cc1O)OC(=O)c1ccc(O)cc1O (1)
loss_194.0150 0.008
loss_164.0450 0.007
  • COc1cc(C)c(C=O)c(O)c1 (1)
  • C.Cc1cccc(O)c1C(=O)O (1)
fragment_318.0850 0.007
loss_194.0250 0.007
fragment_332.0850 0.005
fragment_79.0550 0.004
fragment_81.0350 0.004
fragment_355.0450 0.004
loss_149.0250 0.004
  • Cc1cc(O)cc(O)c1.cO (1)
fragment_150.0250 0.003
fragment_489.0850 0.003
fragment_337.0350 0.003
fragment_318.0650 0.003
loss_168.0350 0.003
loss_190.0250 0.002
fragment_421.1150 0.002
  • Cc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)OCC(O)C(O)CO (2)
fragment_331.0750 0.002
fragment_321.0350 0.002
fragment_167.1550 0.002
fragment_167.1050 0.002
fragment_139.0450 0.002
fragment_189.0150 0.002
loss_122.0550 0.002
fragment_106.0350 0.002
fragment_149.0150 0.001
fragment_507.0950 0.001
loss_163.0250 0.001
loss_177.9850 0.001
fragment_807.1550 0.001
loss_149.9150 0.001
fragment_168.3850 0.001
fragment_253.0750 0.001
  • Cc1cccc(O)c1C(=O)OCC(O)C(O)CO (1)
fragment_91.9850 0.001
loss_186.0050 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 38 100 100 0
Organooxygen compound 36 94.7 91.8 2.9
Benzenoid 12 31.6 27.2 4.4
Alcohol 4 10.5 12.0 1.5
Oxacycle 4 10.5 13.8 3.3
Aromatic heteropolycyclic compound 4 10.5 15.4 4.9
Carbonyl group 4 10.5 20.5 9.9
Organoheterocyclic compound 3 7.9 14.6 6.7
1-hydroxy-4-unsubstituted benzenoid 3 7.9 0.6 7.3
Organic nitrogen compound 3 7.9 31.7 23.8
Organonitrogen compound 3 7.9 30.9 23.0
1-hydroxy-2-unsubstituted benzenoid 2 5.3 2.5 2.8
Vinylogous acid 2 5.3 0.4 4.9
Organopnictogen compound 2 5.3 24.8 19.5
Phenol 1 2.6 1.0 1.7
Heteroaromatic compound 1 2.6 5.3 2.6
Azacycle 1 2.6 14.0 11.3

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_504_Ovoic acid 481.1135 482.1208 None 1.000 0.559
LDB_544_Gyrophoric acid 467.0978 468.1051 None 1.000 0.690
LDB_679_Ovoic acid 481.1011 482.1083 None 1.000 0.680
LDB_389_Erythrin 421.1135 422.1208 None 1.000 0.732
LDB_62_Erythrin 443.0954 444.1027 None 1.000 0.607
LDB_248_Lecanoric acid 317.0661 318.0734 None 1.000 0.653
LDB_474_Lecanoric acid 317.0661 318.0734 None 1.000 0.681
LDB_716_Gyrophoric acid 467.0851 468.0924 None 1.000 0.716
LDB_744_Erythrin 421.1082 422.1154 None 1.000 0.690
LDB_638_Umbilicaric acid 481.1078 482.1150 None 1.000 0.728
LDB_709_Lecanoric acid 317.0617 318.0690 None 1.000 0.477
LDB_115_Erythrin 421.1135 422.1208 None 1.000 0.637
LDB_258_Erythrin 457.0901 458.0974 None 1.000 0.605
LDB_192_Erythrin 843.2348 844.2421 None 1.000 0.607
LDB_267_Ovoic acid 481.1135 482.1208 None 1.000 0.686
LDB_346_Gyrophoric acid 467.0978 468.1051 None 1.000 0.653
LDB_91_Gyrophoric acid 935.2035 936.2108 None 1.000 0.624
LDB_230_Lecanoric acid 635.1401 636.1474 None 1.000 0.624
LDB_101_"N_2,4,6-Trihydroxyacetophenone" 335.0767 336.0840 None 0.998 0.382
LDB_77_Lecanoric acid 657.1220 658.1293 None 0.997 0.683
LDB_170_Gyrophoric acid 957.1854 958.1927 None 0.976 0.673
LDB_703_Decarboxythamnolic acid 375.0731 376.0804 None 0.959 0.370
LDB_97_Crustinic acid 505.0747 506.0820 None 0.840 0.578
LDB_372_Obtusatic acid 345.0974 346.1047 None 0.680 0.396
LDB_26_Orsellinic acid 357.0586 358.0659 None 0.533 0.332
LDB_459_Orsellinic acid 357.0586 358.0659 None 0.500 0.341
LDB_670_Methyl orsellincarboxylate 181.0500 182.0573 None 0.457 0.229
LDB_735_"N_1,6-Dihydroxy-3,8-dimethylxanthone" 255.0589 256.0662 None 0.429 0.282
LDB_775_Obtusatic acid 345.0960 346.1033 None 0.428 0.495
LDB_739_Evernic acid 331.0822 332.0895 None 0.420 0.443
LDB_604_Diploschistesic acid 333.0627 334.0700 None 0.412 0.484
LDB_512_Crustinic acid 483.0927 484.1000 None 0.273 0.359
LDB_427_Norlichexanthone 257.0450 258.0523 None 0.136 0.278
LDB_167_Crustinic acid 483.0927 484.1000 None 0.110 0.531
LDB_628_Methyl Haematommate 209.0445 210.0518 None 0.107 0.225
LDB_657_Norlichexanthone 257.0368 258.0441 None 0.104 0.199
LDB_240_Glomellic acid 471.1655 472.1728 None 0.057 0.097
LDB_772_Haemathamnolic acid 403.0685 404.0757 None 0.055 0.406

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.