Mass2Motif: motif_6

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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, 15 molecules, 7 classes: 33.3% Depsidones, 20.0% Depsides (Didepsides), 13.3% Terpenoids : Triterpenes, 13.3% Cleavage Products of Depsides and Depsidones, 6.7% Aliphatic and Cycloaliphatic Compounds, 6.7% Paraconic acids, 6.7% Xanthones and bi

Short Annotation: 16 spectra, 15 molecules, 7 classes: 33.3% Depsidones, 20.0% Depsides (Didepsides), 13.3% Terpenoids : Triterpenes, 13.3% Cleavage Products of Depsides and Depsidones, 6.7% Aliphatic and Cycloaliphatic Compounds, 6.7% Paraconic acids, 6.7% Xanthones and bi

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 0.9336760630030672. 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_41.0250 0.403
loss_85.0150 0.105
fragment_221.1150 0.082
  • CCCCCc1cc(ccc1C(=O)O)OC (2)
loss_59.0350 0.043
fragment_495.1950 0.039
fragment_278.0350 0.039
fragment_333.1650 0.039
fragment_451.2050 0.035
fragment_137.0550 0.014
  • COc1cc(C)cc(O)c1 (2)
loss_102.0650 0.013
  • CCCC.O=CO (2)
fragment_203.1050 0.010
  • CCCCCc1cc(ccc1C=O)OC (2)
loss_23.0150 0.009
loss_44.0350 0.007
fragment_277.0150 0.007
fragment_163.0750 0.006
  • CCCc1cc(O)cc(c1)OC (1)
loss_76.0550 0.006
  • CC.O=CO (1)
fragment_174.0650 0.005
  • CCCc1cc(ccc1C=O)OC (2)
loss_65.0650 0.005
  • CC.O.O (1)
fragment_260.0250 0.005
fragment_83.0150 0.005
fragment_163.0350 0.004
loss_74.0750 0.004
  • CCCC.O (1)
loss_76.0850 0.003
loss_49.9950 0.003
  • C.Cl (1)
fragment_477.1850 0.003
loss_41.0950 0.002
fragment_495.1250 0.002
loss_97.0850 0.002
fragment_203.1850 0.002
  • CC(C)C1CCC2(C)C(C)C(C)CCC12 (1)
fragment_263.0050 0.002
  • O=c1c2ccccc2oc2c(Cl)c(O)cc(O)c12 (1)
loss_105.9850 0.002
fragment_513.2050 0.002
loss_162.0850 0.002
fragment_91.9650 0.002
loss_76.1550 0.001
fragment_426.9550 0.001
loss_109.2650 0.001
fragment_460.0650 0.001
loss_161.0650 0.001
fragment_447.3550 0.001
loss_171.0650 0.001
fragment_365.1650 0.001
fragment_77.0350 0.001
fragment_77.9950 0.001
fragment_184.9150 0.001
loss_103.0250 0.001
fragment_120.5750 0.001
fragment_69.5050 0.001
fragment_110.7250 0.001
fragment_426.0550 0.001
fragment_139.1550 0.001
loss_110.1650 0.001
fragment_185.0650 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 16 100 95.7 4.3
Carbonyl group 3 18.8 20 1.3
Organoheterocyclic compound 3 18.8 15.0 3.7
Aromatic heteropolycyclic compound 2 12.5 10.3 2.2
Oxacycle 2 12.5 18.7 6.2
Organopnictogen compound 1 6.3 14.1 7.8
Benzenoid 1 6.3 22.0 15.8
Organic nitrogen compound 1 6.3 18.5 12.3
Organonitrogen compound 1 6.3 18.9 12.7
Alcohol 1 6.3 15.8 9.6
Oxane 1 6.3 2.7 3.6
Secondary alcohol 1 6.3 7.7 1.4
Polyol 1 6.3 3.0 3.3
Glycosyl compound 1 6.3 1.5 4.8

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_107_3-Methoxycolensoic acid 536.2260 535.2187 None 1.000 0.661
LDB_381_Portentol 374.1943 373.1870 None 0.879 0.501
LDB_473_4-O-methylolivetolcarboxylic acid 239.1283 238.1210 None 0.609 0.149
LDB_157_4-O-methylolivetolcarboxylic acid 239.1283 238.1210 None 0.595 0.144
LDB_80_4-Chlorolichexanthone 321.0513 320.0440 None 0.565 0.066
LDB_403_"1alpa,3beta-diacetoxy-22-hopanol" 608.4291 607.4218 None 0.518 0.413
LDB_156_Lobaric acid 520.1947 519.1874 None 0.516 0.552
LDB_390_"2,4-Di-O-methylolivetonide" 340.1525 339.1452 None 0.502 0.413
LDB_174_Physodic acid 534.2104 533.2031 None 0.462 0.551
LDB_189_3-Hydroxyphysodic acid 550.2053 549.1980 None 0.458 0.552
LDB_182_Diffractaic acid 438.1529 437.1456 None 0.407 0.455
LDB_103_Planaic acid 536.2624 535.2551 None 0.400 0.411
LDB_263_21-Hopen-3-on 484.4155 483.4082 None 0.093 0.384
LDB_687_Colensoic acid 484.2335 483.2262 None 0.051 0.107
LDB_370_Squamatic acid 454.1114 453.1041 None 0.051 0.446
LDB_202_allo-Protolichesterinic acid 366.2644 365.2571 None 0.051 0.288

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.