Mass2Motif: motif_86

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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: 16 spectra, 7 molecules, 5 classes: 28.6% Cleavage Products of Depsides and Depsidones, 28.6% Depsidones, 14.3% Depsides (Tridepsides), 14.3% Dibenzofuranes, 14.3% Pulvinic Acid Derivatives

Short Annotation: 16 spectra, 7 molecules, 5 classes: 28.6% Cleavage Products of Depsides and Depsidones, 28.6% Depsidones, 14.3% Depsides (Tridepsides), 14.3% Dibenzofuranes, 14.3% Pulvinic Acid Derivatives

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 0.9394605458846716. 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_165.0550 0.219
  • COc1cccc(C)c1C(=O)O (2)
  • Cc1cc(C(=O)O)c(C)cc1O (2)
  • CCc1cccc(O)c1C(=O)O (1)
  • Cc1cc(O)c(C)c(O)c1C=O (1)
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fragment_441.1950 0.179
  • CCCCCC(=O)Cc1cc(O)c(O)c2Oc3c(cc(O)cc3OC(=O)c12)CCCCC (5)
  • CCCCCc1cc(cc2Oc3c(cc(O)c(C(=O)O)c3CCCCC)OC(=O)c12)OC (2)
fragment_353.1750 0.064
  • CCCCCc1c(ccc2oc3cc(cc(CCC)c3c12)OC)C(=O)O (1)
fragment_501.2150 0.058
  • CCCCCC(=O)Cc1cc(OC)c(O)c2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2 (3)
loss_88.0850 0.040
  • CCCC.CO (3)
fragment_413.1250 0.032
  • CCCCCc1c2Oc3c(O)ccc(CC(C)=O)c3C(=O)Oc2cc(O)c1C(=O)O (4)
fragment_283.0950 0.029
  • CCCc1cccc2oc3cc(O)c(C(=O)O)c(C)c3c12 (1)
fragment_415.2150 0.017
  • CCCCCC(=O)Cc1cc(OC)c(O)c(c1)Oc1cccc(C(=O)O)c1CCC (5)
  • CCCCCc1cc(O)cc2OC(=O)c3c(cc(OC)c(O)c3Oc12)CCCCC (1)
fragment_457.2250 0.017
  • CCCCCC(=O)Cc1cc(OC)c(O)c2Oc3c(cc(O)cc3OC(=O)c12)CCCCC (5)
fragment_483.2050 0.016
  • CCCCCC(=O)Cc1cc(OC)c(O)c2Oc3c(ccc(C(=O)O)c3CCCCC)OC(=O)c12 (4)
fragment_387.1450 0.015
  • CCCCCc1c(ccc2OC(=O)c3c(C)cc(OC)c(O)c3Oc21)C(=O)O (5)
fragment_342.1050 0.015
  • CCCCCc1cc(O)cc2OC(=O)c3ccc(OC)c(O)c3Oc12 (4)
fragment_301.1050 0.014
  • CCCc1cc(cc2oc3cc(O)c(cc3c12)C(=O)O)OC (2)
loss_70.0750 0.014
  • CCCCC (2)
fragment_233.0850 0.014
  • CCCC(=O)Cc1cc(OC)c(O)cc1C=O (4)
  • CCCCCc1cc(cc(O)c1C(=O)O)OC (2)
fragment_442.1950 0.011
fragment_71.0850 0.010
  • CCCCC (5)
fragment_331.1550 0.010
  • CCCCCc1c(cccc1C(=O)O)Oc1cccc(OC)c1O (5)
loss_116.0850 0.009
  • CCCCC.O=CO (3)
fragment_255.1050 0.008
  • CCCc1cc(cc2oc3cc(O)ccc3c12)OC (2)
fragment_343.1150 0.008
  • CCCCCc1cc(O)cc2OC(=O)c3ccc(OC)c(O)c3Oc12 (5)
  • CCCCCc1cc(OC)c(O)c2Oc3ccc(O)cc3OC(=O)c12 (2)
fragment_277.1050 0.007
  • CCCCCC(=O)Cc1cc(OC)c(O)cc1C(=O)O (4)
fragment_287.0550 0.006
  • COc1cc(C)c2C(=O)Oc3cc(O)ccc3Oc2c1O (6)
fragment_483.1950 0.006
  • CCCCCC(=O)Cc1cc(OC)c(O)c2Oc3c(ccc(C(=O)O)c3CCCCC)OC(=O)c12 (1)
loss_61.0650 0.006
  • CC.CO (1)
loss_114.0650 0.005
  • CCCCCC=O.O (2)
  • CCCCC.O=CO (1)
  • Cccc(O)cC.O (1)
fragment_387.2150 0.005
  • CCCCCcc1cOC(=O)c2c(cc(cc2O1)OC)CC(=O)CCCCC (4)
fragment_271.0950 0.005
  • CCCCCC(=O)Cc1cccc2OccOC(=O)c12 (3)
fragment_109.0650 0.005
  • Cc1cccc(O)c1 (4)
fragment_296.0950 0.004
loss_75.0850 0.004
loss_159.1050 0.004
  • CCCCCC(C)=O.O=CO (2)
fragment_177.0950 0.004
  • CCCCCc1cc(O)cc(O)c1 (5)
fragment_99.0850 0.004
  • CCCCCC=O (4)
loss_145.1250 0.003
fragment_226.0550 0.003
fragment_289.0750 0.003
  • COc1cc(C)c2C(=O)Oc3cc(O)ccc3Oc2c1O (3)
loss_132.0750 0.003
  • CCCC.CO.O=CO (1)
fragment_193.0450 0.003
  • CCCc1cc(O)cc(O)c1C(=O)O (4)
  • CCc1cc(OC)c(O)c(O)c1C=O (2)
loss_89.0950 0.003
fragment_282.0950 0.003
fragment_239.1050 0.003
  • CCCc1cccc2oc3cc(O)cc(C)c3c12 (1)
fragment_310.1150 0.003
  • CCCc1cccc2oc3cc(O)c(C(=O)O)c(CCC)c3c12 (1)
fragment_253.1250 0.003
  • CCCCCc1cc(O)cc2oc3ccccc3c12 (1)
loss_118.0650 0.003
  • CCC.CO.O=CO (1)
fragment_310.1250 0.003
fragment_342.1150 0.003
  • CCCCCc1cc(O)cc2OC(=O)c3ccc(OC)c(O)c3Oc12 (1)
loss_156.1150 0.003
  • CCC.CCCCC.O=CO (1)
fragment_215.0750 0.003
  • COc1ccc2c(c1)oc1cc(O)ccc12 (1)
fragment_79.0550 0.003
  • CccccC (2)
fragment_83.0150 0.002
  • CccC(=O)O (2)
  • ccC(=O)OC (1)
fragment_165.1850 0.002
loss_170.0650 0.002
fragment_81.0750 0.002
  • CccccC (4)
loss_100.0550 0.002
  • cc(O)c(C)cO (2)
fragment_137.0650 0.002
  • Cc1cc(O)c(C)c(O)c1 (2)
fragment_286.1150 0.002
  • ccOC(=O)c1ccc(cc1CC(=O)CCCCC)OC (1)
loss_158.0950 0.001
  • CCCCCC(C)=O.O=CO (2)
loss_160.1150 0.001
  • CCC.CCCC.O.O=CO (1)
fragment_211.0750 0.001
  • COc1ccc2c(c1)oc1cccc(C)c12 (1)
loss_118.0250 0.001
  • COC(=O)ccO.O (1)
fragment_91.0550 0.001
  • Cc1ccccc1 (3)
loss_104.0150 0.001
  • O.O=C(O)ccO (1)
fragment_289.0650 0.001
  • COc1cc(C)c2C(=O)Oc3cc(O)ccc3Oc2c1O (1)
fragment_91.9650 0.001
fragment_205.0850 0.001
  • CCCCCc1cccc(O)c1C(=O)O (3)
fragment_122.0350 0.001
  • Cc1cc(O)cc(O)c1 (1)
fragment_165.2850 0.001
loss_31.8950 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 14 87.5 95.7 8.2
Benzenoid 2 12.5 22.0 9.5
Aromatic heteropolycyclic compound 1 6.3 10.3 4.1
Organic nitrogen compound 1 6.3 18.5 12.3
Organopnictogen compound 1 6.3 14.1 7.8
Organonitrogen compound 1 6.3 18.9 12.7
Carboxylic acid ester 1 6.3 3.5 2.8
Carbonyl group 1 6.3 20 13.8
Oxacycle 1 6.3 18.7 12.4

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_433_Lividic acid 1001.4171 1000.4098 None 1.000 0.427
LDB_517_Ovoic acid 483.1291 482.1218 None 1.000 0.221
LDB_372_Lividic acid 1018.4436 1017.4363 None 0.994 0.424
LDB_422_Didymic acid 371.1858 370.1785 None 0.795 0.224
LDB_701_Didymic acid 371.1858 370.1785 None 0.760 0.213
LDB_487_Lividic acid 501.2125 500.2052 None 0.656 0.396
LDB_223_Ovoic acid 483.1291 482.1218 None 0.613 0.222
LDB_330_Lividic acid 501.2125 500.2052 None 0.592 0.393
LDB_563_b-Orcinolcarboxylic acid 183.0657 182.0584 None 0.559 0.238
LDB_283_Lividic acid 518.2390 517.2317 None 0.554 0.428
LDB_732_Methyl beta-orcinolcarboxylate 197.0814 196.0741 None 0.553 0.242
LDB_152_b-Orcinolcarboxylic acid 183.0657 182.0584 None 0.533 0.230
LDB_104_Methyl beta-orcinolcarboxylate 197.0814 196.0741 None 0.513 0.238
LDB_630_Norrhizocarpic acid 473.1713 472.1640 None 0.104 0.219
LDB_195_3-Hydroxycolensoic acid 934.4225 933.4152 None 0.085 0.418
LDB_127_3-Hydroxycolensoic acid 459.2019 458.1946 None 0.071 0.214

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.