Mass2Motif: motif_48

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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: 14 spectra, 12 molecules, 5 classes: 50.0% Depsidones, 16.7% Terpenoids : Triterpenes, 16.7% Quinones, 8.3% Cleavage Products of Depsides and Depsidones, 8.3% Chromanes and Chromones

Short Annotation: 14 spectra, 12 molecules, 5 classes: 50.0% Depsidones, 16.7% Terpenoids : Triterpenes, 16.7% Quinones, 8.3% Cleavage Products of Depsides and Depsidones, 8.3% Chromanes and Chromones

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 0.9598834712528275. 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_60.0150 0.218
  • C.O=CO (2)
fragment_285.0350 0.132
  • Cc1cc(O)cc2OC(=O)c3ccc(O)c(C=O)c3Oc12 (2)
  • Cc1cc(O)c(C=O)c2Oc3ccc(O)cc3OC(=O)c12 (1)
  • COc1c2C(O)=CC(=O)C(=O)c2cc2oc(C)cc(=O)c12 (1)
fragment_227.0450 0.067
  • CCCc1c(Cl)c(cc(O)c1C=O)OC (2)
loss_132.0450 0.034
  • C.COC(C)=O.O=CO (1)
fragment_533.0850 0.034
fragment_457.1150 0.034
loss_49.9850 0.034
loss_149.0650 0.034
fragment_229.0550 0.026
  • CCOc1cc(O)c2c(=O)cc(C)oc2c1C (1)
loss_101.9650 0.026
fragment_481.0950 0.026
fragment_357.0650 0.020
  • Cc1cc(O)c(C=O)c2Oc3c(C)c(C(=O)O)c(O)c(C)c3OC(=O)c12 (2)
loss_52.9750 0.018
  • Cl.O (2)
fragment_192.0750 0.018
  • CCCc1cc(ccc1C(=O)O)OC (2)
fragment_311.0750 0.017
fragment_251.0550 0.012
loss_70.9950 0.012
fragment_174.0650 0.012
  • CCCc1cc(ccc1C=O)OC (2)
loss_155.9850 0.010
fragment_427.0750 0.010
loss_68.0050 0.010
  • CO.Cl (2)
fragment_177.0550 0.010
  • CCCc1cccc(O)c1C(=O)O (2)
fragment_283.0550 0.009
loss_86.0050 0.009
  • O=C(O)ccO (1)
loss_77.9650 0.008
fragment_505.0950 0.008
loss_117.9750 0.008
fragment_465.0850 0.008
fragment_209.0350 0.007
  • CCCc1c(C=O)ccc(OC)c1Cl (2)
fragment_99.3750 0.006
loss_120.0450 0.006
fragment_397.0850 0.005
fragment_269.0450 0.005
loss_199.7850 0.005
fragment_383.2750 0.005
fragment_303.0550 0.005
  • Cc1cc(O)cc2Oc3cc(C(=O)O)c(O)cc3OC(=O)c12 (3)
fragment_131.0450 0.004
  • Cc1ccc(C=O)cc1C (2)
  • Cc1ccc(C)c(C=O)c1 (1)
  • CCCc1cccc(O)c1 (1)
loss_102.0350 0.004
  • CccC(=O)O.O (1)
fragment_337.0650 0.003
loss_180.0650 0.003
fragment_125.0250 0.003
loss_59.9350 0.003
fragment_457.2050 0.003
loss_114.0050 0.003
  • CO.Cl.O=CO (1)
fragment_228.0350 0.003
fragment_431.9550 0.003
loss_85.1750 0.003
fragment_415.0950 0.003
loss_114.0350 0.002
  • C.C=O.COC(C)=O (1)
loss_142.0050 0.002
fragment_103.0550 0.002
loss_131.0550 0.002
fragment_219.0250 0.002
  • CC(=O)OCc1cc(C(=O)O)c(C)cc1O (1)
loss_198.0550 0.002
  • Cc1cc(O)c(C=O)c(O)c1C=O.O (1)
loss_56.0250 0.001
  • C.C.C=O (1)
loss_53.9850 0.001
  • Cl.O (1)
fragment_191.0750 0.001
  • CCCc1cc(ccc1C(=O)O)OC (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 14 100 100 0
Organooxygen compound 14 100 95.7 4.3
Organoheterocyclic compound 4 28.6 15.0 13.5
Benzenoid 4 28.6 22.0 6.6
Aromatic heteropolycyclic compound 4 28.6 10.3 18.2
Oxacycle 3 21.4 18.7 2.8
Organonitrogen compound 3 21.4 18.9 2.5
Alcohol 2 14.3 15.8 1.6
Organic nitrogen compound 2 14.3 18.5 4.2
Carbonyl group 2 14.3 20 5.7
Secondary alcohol 1 7.1 7.7 0.5
Polyol 1 7.1 3.0 4.2
Heteroaromatic compound 1 7.1 5.4 1.8
Vinylogous acid 1 7.1 0.7 6.5
Pyran 1 7.1 0.5 6.6

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_513_Isoskyrin 583.0617 582.0544 None 1.000 0.204
LDB_477_Lobodirin 517.1322 516.1249 None 1.000 0.347
LDB_480_5-Chlorodivaricatinic acid 245.0581 244.0508 None 0.733 0.165
LDB_163_Physodalic acid 417.0822 416.0749 None 0.721 0.197
LDB_420_Physodalic acid 434.1087 433.1014 None 0.699 0.195
LDB_175_5-Chlorodivaricatinic acid 245.0581 244.0508 None 0.652 0.157
LDB_194_Virensic acid 359.0767 358.0694 None 0.403 0.146
LDB_556_3-Methoxycolensoic acid 473.2175 472.2102 None 0.325 0.227
LDB_487_Lividic acid 501.2125 500.2052 None 0.280 0.226
LDB_82_"2a-Acetoxy-3,22-stictandione" 499.3713 498.3641 None 0.241 0.252
LDB_573_Colensoic acid 443.2070 442.1997 None 0.154 0.218
LDB_236_Canarione dimethylether 347.0767 346.0694 None 0.139 0.132
LDB_516_Notatic acid 345.0974 344.0901 None 0.117 0.222
LDB_376_"1alpa,3beta-diacetoxy-22-hopanol" 567.4025 566.3953 None 0.062 0.219

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.