Mass2Motif: motif_31

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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: 32 spectra, 27 molecules, 9 classes: 29.6% Paraconic acids, 22.2% Pulvinic Acid Derivatives, 18.5% Depsidones, 7.4% Terpenoids : Triterpenes, 7.4% Quinones, 3.7% Dibenzofuranes, 3.7% N-Containing Compounds, 3.7% Aliphatic and Cycloaliphatic Compounds, 3.7%

Short Annotation: 32 spectra, 27 molecules, 9 classes: 29.6% Paraconic acids, 22.2% Pulvinic Acid Derivatives, 18.5% Depsidones, 7.4% Terpenoids : Triterpenes, 7.4% Quinones, 3.7% Dibenzofuranes, 3.7% N-Containing Compounds, 3.7% Aliphatic and Cycloaliphatic Compounds, 3.7%

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 0.9482365370890397. 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
loss_17.0250 0.516
fragment_367.2450 0.087
  • C=C1C(=O)OC(CCCCCCCCCCCCCC(C)=O)C1C(=O)O (3)
  • CC(=O)CCCCCCCCCCCCCC1OC(=O)C(C)=C1C(=O)O (1)
fragment_567.4050 0.074
loss_35.0350 0.037
fragment_563.1050 0.025
fragment_339.0450 0.025
fragment_549.2150 0.025
fragment_329.2350 0.025
fragment_505.2250 0.012
fragment_321.0350 0.010
loss_81.0450 0.010
loss_63.0350 0.008
fragment_311.2250 0.007
  • CC1CCCCCCCCCCCC(O)C(O)C=CC(=O)O1 (1)
fragment_349.2350 0.007
  • C=C1C(=O)OC(CCCCCCCCCCCCCC(C)=O)C1C=O (1)
  • CC(=O)CCCCCCCCCCCCCC1OC(=O)C(C)=C1C=O (1)
loss_87.0350 0.005
fragment_531.1950 0.005
fragment_115.0350 0.005
  • O=CC=CC(O)CO (1)
fragment_284.1050 0.004
fragment_293.2150 0.004
fragment_270.0850 0.004
fragment_493.0850 0.004
  • Cc1ccc2C(=O)c3ccc(O)c(c3C(=O)c2c1)-c1c(O)cc(O)c2C(=O)c3c(O)cccc3C(=O)c21 (1)
fragment_303.2250 0.003
loss_53.0450 0.003
fragment_517.0950 0.003
loss_149.0650 0.003
fragment_197.1950 0.003
fragment_135.1150 0.003
  • CC(C)C1CCC(C)C1C (2)
loss_113.0450 0.002
loss_101.0450 0.002
fragment_545.0850 0.002
fragment_123.1150 0.002
  • CCCCCCCCC (4)
fragment_95.0850 0.002
  • CCCCCCC (6)
  • CC1CCCC1C (3)
fragment_311.2450 0.002
loss_35.0150 0.002
fragment_433.1250 0.002
  • CCCCCC(=O)Cc1cc(cc2Oc3c(ccc4C(=O)OC(C)Cc43)OC(=O)c12)OC (1)
fragment_507.3850 0.001
loss_91.0250 0.001
fragment_546.0850 0.001
loss_34.0450 0.001
loss_109.0350 0.001
fragment_479.0750 0.001
  • O=C1c2ccccc2C(=O)c2c(ccc(O)c21)-c1c(O)cc(O)c2C(=O)c3c(O)cccc3C(=O)c21 (1)
fragment_105.0750 0.001
fragment_331.2250 0.001
  • C=C(C=O)C(C=O)CCCCCCCCCCCCCCC(C)=O (1)
  • CC(=O)CCCCCCCCCCCCCCC(C=O)=C(C)C=O (1)
fragment_321.2450 0.001
  • C=C1CC(CCCCCCCCCCCCCC(C)=O)OC1=O (1)
fragment_265.0450 0.001
  • Cc1cc2C(=O)c3cccc(O)c3C(=O)c2cc1C=O (1)
fragment_179.1850 0.001
loss_167.0750 0.001
fragment_297.0350 0.001
  • Cc1ccc2c(oc3cc(O)c4C(=O)OCc4c32)c1C(=O)O (1)
fragment_91.0550 0.001
  • Cc1ccccc1 (1)
loss_101.0150 0.001
fragment_241.0550 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 32 100 100 0
Organooxygen compound 31 96.9 95.7 1.2
Carbonyl group 11 34.4 20 14.4
Alcohol 7 21.9 15.8 6.0
Benzenoid 7 21.9 22.0 0.1
Oxacycle 5 15.6 18.7 3.0
Organoheterocyclic compound 4 12.5 15.0 2.5
Organic nitrogen compound 4 12.5 18.5 6.0
Organonitrogen compound 4 12.5 18.9 6.4
Secondary alcohol 3 9.4 7.7 1.7
Heteroaromatic compound 3 9.4 5.4 4.0
Azacycle 3 9.4 9.1 0.2
Organopnictogen compound 3 9.4 14.1 4.7
Aromatic heteropolycyclic compound 2 6.3 10.3 4.1
Oxane 1 3.1 2.7 0.4

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_523_Skyrin 580.1244 579.1171 None 1.000 0.608
LDB_172_Endocrocin 356.0770 355.0697 None 1.000 0.599
LDB_138_Alpha-collatolic acid 1075.4303 1074.4230 None 1.000 0.051
LDB_385_"1beta,3beta-diacetoxy-22-hopanol" 1111.8153 1110.8080 None 0.997 0.079
LDB_423_"1alpa,3beta-diacetoxy-22-hopanol" 1111.8153 1110.8080 None 0.994 0.079
LDB_639_allo-Pertusaric acid 384.2750 383.2677 None 0.931 0.652
LDB_698_Muronic acid 384.2750 383.2677 None 0.907 0.654
LDB_12_Aspicilin 346.2593 345.2520 None 0.890 0.591
LDB_264_Isomuronic acid 384.2750 383.2677 None 0.540 0.614
LDB_403_"1alpa,3beta-diacetoxy-22-hopanol" 608.4291 607.4218 None 0.431 0.077
LDB_165_Porphyrilic acid 332.0770 331.0697 None 0.319 0.483
LDB_145_Dechlorodiploicin 406.0016 404.9943 None 0.250 0.520
LDB_168_Lichesterinic acid 342.2644 341.2571 None 0.213 0.498
LDB_231_Dihydromuronic acid 386.2906 385.2833 None 0.183 0.471
LDB_150_Isomurolic acid 386.2906 385.2833 None 0.162 0.467
LDB_225_Muronic acid 384.2750 383.2677 None 0.153 0.603
LDB_654_3-Methoxycolensoic acid 490.2441 489.2368 None 0.153 0.378
LDB_504_Lobaric acid 474.2128 473.2055 None 0.144 0.409
LDB_9_Secalonic acid D 656.1979 655.1906 None 0.138 0.516
LDB_243_Roccanin 506.2767 505.2694 None 0.118 0.552
LDB_557_Pulvinic acid dilactone 308.0923 307.0850 None 0.118 0.516
LDB_171_Dihydropertusaric 386.2906 385.2833 None 0.116 0.427
LDB_222_Lobaric acid 474.2128 473.2055 None 0.112 0.303
LDB_544_Calycin 324.0872 323.0799 None 0.101 0.515
LDB_439_Murolic acid 386.2906 385.2833 None 0.089 0.420
LDB_375_Norrhizocarpic acid 473.1713 472.1640 None 0.086 0.515
LDB_207_Rhizocarpic acid 487.1869 486.1796 None 0.069 0.515
LDB_344_3-Hydroxycolensoic acid 476.2284 475.2211 None 0.068 0.210
LDB_313_Epanorin 453.2026 452.1953 None 0.068 0.515
LDB_251_Norepanorin 439.1869 438.1796 None 0.062 0.515
LDB_332_3-Methoxycolensoic acid 490.2441 489.2368 None 0.057 0.200
LDB_248_Pulvinic acid dilactone 308.0923 307.0850 None 0.053 0.523

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.