Mass2Motif: motif_43

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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: 9 spectra, 2 molecules, 2 classes: 50.0% Diphenylethers, 50.0% Depsidones

Short Annotation: 9 spectra, 2 molecules, 2 classes: 50.0% Diphenylethers, 50.0% Depsidones

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 0.9441414887595875. 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_399.1850 0.069
  • CCCCCC(=O)Cc1cc(O)c(O)c(c1)Oc1cccc(C(=O)O)c1CCC (4)
fragment_235.0950 0.063
  • CCCCCC(=O)Cc1cc(O)c(O)c(O)c1 (3)
fragment_441.1950 0.058
  • CCCCCC(=O)Cc1cc(O)c(O)c2Oc3c(cc(O)cc3OC(=O)c12)CCCCC (3)
fragment_411.1850 0.056
  • CCCCCc1cc(O)cc(O)c1Oc1cc(cc2c1C(=O)OC2CCCC)OC (4)
fragment_137.0250 0.045
  • O=C(O)c1ccccc1O (2)
loss_85.9950 0.044
  • CC.O.O=CO (2)
fragment_207.1050 0.042
  • CCCCCc1cc(O)ccc1C(=O)O (4)
  • CCCCCc1cccc(O)c1C(=O)O (3)
loss_61.9950 0.033
  • O.O=CO (3)
fragment_221.0850 0.031
  • CCCCCc1cc(O)cc(O)c1C(=O)O (4)
fragment_261.0750 0.027
  • CCCCCC(=O)Cc1cc(O)c(O)c(O)c1C=O (3)
fragment_179.1050 0.026
  • CCCCCc1cc(O)cc(O)c1 (4)
fragment_423.1850 0.023
  • CCCCCC(=O)Cc1cc(O)c(O)c2Oc3c(cccc3OC(=O)c12)CCCCC (4)
fragment_397.2050 0.020
  • CCCCCC(=O)Cc1cc(O)c(O)c(c1)Oc1ccc(O)cc1CCCCC (3)
fragment_485.1850 0.020
  • CCCCCC(=O)Cc1cc(O)c(O)c2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2 (2)
fragment_442.1950 0.018
fragment_441.1850 0.016
fragment_205.0850 0.015
  • CCCCCc1cccc(O)c1C(=O)O (3)
fragment_373.2050 0.015
  • CCCCCcc1cOCc2c(cc(O)c(O)c2O1)CC(=O)CCCCC (4)
fragment_507.1650 0.014
loss_87.9750 0.013
  • O=CO.O=CO (2)
fragment_277.1050 0.013
  • CCCCCC(=O)Cc1cc(O)c(O)cc1C(=O)Oc (3)
fragment_399.1750 0.012
fragment_400.1850 0.012
loss_84.9950 0.012
fragment_300.1050 0.012
  • cc1cOc2cc(O)cc(CC(=O)CCCCC)c2C(=O)O1 (3)
loss_111.9750 0.011
  • O.cc(O)cC(=O)O (2)
fragment_233.0850 0.011
  • CCCCCC(=O)Cc1cc(O)c(O)c(O)c1 (3)
fragment_137.0950 0.009
  • ccCC(=O)CCCCC (2)
fragment_235.1050 0.009
fragment_301.1050 0.009
  • cc1cOc2cc(O)cc(CC(=O)CCCCC)c2C(=O)O1 (2)
fragment_327.1250 0.008
  • CCCCCc1cc(O)cc(O)c1Oc1cc(ccc1C=O)OC (3)
fragment_233.0750 0.007
loss_184.0750 0.007
  • CCCCCcc(cO)C(=O)O.O (1)
fragment_383.1850 0.007
  • CCCCCc1cc(O)ccc1Oc1cccc2c1C(=O)OC2(O)CCCC (3)
fragment_261.0850 0.006
loss_161.0750 0.006
fragment_109.0050 0.006
fragment_236.0950 0.006
loss_18.0050 0.005
  • O (1)
fragment_193.0850 0.005
  • CCCCCc1cc(O)cc(O)c1O (3)
loss_157.0850 0.005
  • CCCCCC(C)=O.O=CO (1)
fragment_109.0250 0.005
fragment_328.0950 0.005
  • CCCCCc1cc(O)cc2OC(=O)c3ccc(O)c(O)c3Oc12 (3)
fragment_467.1750 0.005
  • CCCCCC(=O)Cc1cc(O)c(O)c2Oc3c(ccc(C(=O)O)c3CCCCC)OC(=O)c12 (1)
loss_185.0750 0.005
fragment_91.9750 0.004
fragment_423.1750 0.004
fragment_473.1850 0.004
  • CCCCCc1c(Oc2cc(OC)cc3c2C(=O)OC3(O)CCCC)c(O)cc(O)c1C(=O)O (2)
fragment_342.1150 0.004
  • CCCCCc1cc(O)cc2OC(=O)c3c(C)cc(O)c(O)c3Oc12 (3)
fragment_192.0750 0.004
  • CCCCCc1cc(O)cc(O)c1O (4)
fragment_91.9850 0.003
fragment_421.1650 0.003
  • CCCCCC(=O)Cc1cc(O)c(O)c2Oc3c(cccc3OC(=O)c12)CCCCC (1)
fragment_137.8150 0.003
fragment_373.1950 0.003
fragment_424.1850 0.003
loss_60.9950 0.003
fragment_312.1050 0.003
  • CCCCCc1c(Oc2ccccc2)c(O)cc(O)c1C(=O)O (3)
fragment_177.0950 0.003
  • CCCCCc1cc(O)cc(O)c1 (1)
loss_185.0850 0.003
  • CCCCCcc(cO)C(=O)O.O (1)
fragment_297.0750 0.003
  • CCCc1c(ccc(O)c1C(=O)O)Oc1cccc(c1)OC (3)
fragment_298.0850 0.003
  • CCCc1c(ccc(O)c1C(=O)O)Oc1cccc(c1)OC (2)
fragment_385.2050 0.003
  • CCCCCc1cc(O)cc(O)c1Oc1cc(cc(c1)C(O)CCCC)OC (2)
loss_128.0450 0.003
fragment_367.1950 0.003
  • CCCCCc1cc(O)ccc1Oc1cccc2c1C(=O)OC2CCCC (2)
fragment_271.0250 0.002
  • Cc1cc(O)c(O)c2Oc3ccc(O)cc3OC(=O)c12 (1)
loss_146.0550 0.002
  • CCCCC(O)O.O=CO (1)
fragment_351.1650 0.002
  • ccc(cCCCCC)Oc1cc(cc2c1C(=O)OC2CCCC)OC (2)
fragment_463.1750 0.002
fragment_137.0450 0.002
fragment_223.1050 0.002
fragment_324.0950 0.002
  • CCCCCc1cccc2OC(=O)c3c(C)cc(O)c(O)c3Oc12 (1)
fragment_328.1050 0.002
loss_89.9950 0.002
  • CO.O.O=CO (1)
fragment_324.1050 0.002
fragment_251.0950 0.002
  • CCCCC1(O)OC(=O)c2c(O)cc(cc21)OC (2)
fragment_179.1150 0.002
loss_158.0950 0.001
loss_105.9850 0.001
  • CO.O.O.O=CO (1)
fragment_208.1050 0.001
fragment_455.1750 0.001
  • CCCCCc1c(Oc2cc(cc3c2C(=O)OC3CCCC)OC)c(O)cc(O)c1C(=O)O (2)
fragment_239.0950 0.001
  • CCCCCc1c(O)c(O)cc(O)c1C(=O)O (1)
fragment_429.1950 0.001
  • CCCCCc1cc(O)cc(O)c1Oc1cc(cc2c1C(=O)OC2(O)CCCC)OC (1)
fragment_136.0150 0.001
  • O=Cc1ccc(O)cc1O (1)
fragment_236.1050 0.001
fragment_109.0350 0.001
loss_186.1250 0.001
loss_104.0150 0.001
loss_176.1050 0.001
  • CC.CCCCC(O)OC=O.O (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 9 100 100 0
Organooxygen compound 9 100 91.8 8.2
Organoheterocyclic compound 5 55.6 14.6 41.0
Carbonyl group 4 44.4 20.5 24.0
Alcohol 4 44.4 12.0 32.4
Oxacycle 4 44.4 13.8 30.6
Carboxylic acid ester 2 22.2 3.3 18.9
Benzenoid 2 22.2 27.2 5.0
Aromatic heteropolycyclic compound 2 22.2 15.4 6.8
Secondary alcohol 1 11.1 6.1 5.0

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_224_Lobariolcarboxylic acid (Lobarin) 947.3701 948.3774 None 0.984 0.170
LDB_301_3-Hydroxyphysodic acid 971.3701 972.3774 None 0.967 0.482
LDB_96_3-Hydroxyphysodic acid 993.3521 994.3594 None 0.951 0.514
LDB_276_Lobariolcarboxylic acid (Lobarin) 473.1812 474.1885 None 0.946 0.236
LDB_44_3-Hydroxyphysodic acid 485.1812 486.1885 None 0.927 0.622
LDB_805_3-Hydroxyphysodic acid 485.1762 486.1835 None 0.881 0.474
LDB_481_3-Hydroxyphysodic acid 485.1812 486.1885 None 0.839 0.407
LDB_118_Lobariolcarboxylic acid (Lobarin) 455.1706 456.1779 None 0.823 0.243
LDB_71_Lobariolcarboxylic acid (Lobarin) 969.3521 970.3594 None 0.269 0.150

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.