Mass2Motif: motif_16

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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, 9 molecules, 4 classes: 55.6% Depsidones, 22.2% Quinones, 11.1% Acids, 11.1% Paraconic acids

Short Annotation: 16 spectra, 9 molecules, 4 classes: 55.6% Depsidones, 22.2% Quinones, 11.1% Acids, 11.1% Paraconic acids

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 0.9520242645268086. 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_271.0550 0.110
  • Cc1cc(O)cc(c1)Oc1ccc2COC(=O)c2c1O (2)
  • Cc1cc(O)c(C)c2Oc3ccc(O)cc3OC(=O)c12 (1)
  • COc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 (1)
fragment_185.1550 0.105
  • CCC(C)CC(C)CC(C)C(=O)O (4)
fragment_167.1450 0.104
  • CCC(C)CC(C)CC(C)C=O (4)
fragment_341.0650 0.096
  • COc1cc(C(=O)O)c2Oc3c(C=O)ccc(C)c3C(=O)Oc2c1C (2)
  • Cc1cc2C(=O)OC(O)c2c2Oc3c(C=O)ccc(C)c3C(=O)Oc12 (2)
  • Cc1cc(C(=O)O)c(C)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc12 (1)
fragment_315.0850 0.068
  • COc1ccc2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C (2)
  • COc1cc(C)c2C(=O)Oc3c(ccc(O)c3C)Oc2c1C=O (1)
fragment_111.0850 0.049
  • CC(C)CC(C)C=O (4)
fragment_83.0850 0.047
  • CCCC(C)C (4)
fragment_313.0750 0.047
  • Cc1ccc(C)c2C(=O)Oc3cc(O)c(C(=O)O)c(C)c3Oc12 (2)
  • COc1ccc2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C (2)
  • COc1cc(C)c2C(=O)Oc3c(ccc(O)c3C)Oc2c1C=O (1)
fragment_69.0750 0.031
  • CCCCC (4)
fragment_347.2150 0.028
fragment_149.1350 0.025
fragment_285.0750 0.019
  • Cc1cccc2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc12 (2)
loss_86.0050 0.017
  • O=C(O)ccO (1)
  • C.C=O.O=CO (1)
fragment_217.0850 0.016
  • Ccc1cOC(=O)c2c(C)ccc(C)c2O1 (2)
fragment_95.0850 0.016
  • CCCC(C)CC (4)
fragment_273.0750 0.015
  • Cc1cc(O)cc2Oc3ccc(O)c(C)c3OC(=O)c12 (2)
fragment_83.0150 0.013
  • O=C1ccCO1 (2)
  • cc(O)cC=O (2)
  • CccC(=O)O (1)
  • COccC=O (1)
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fragment_243.0650 0.009
  • Cc1cccc2C(=O)Oc3cc(O)ccc3Oc12 (2)
  • cc(C)c1cOc2ccc(OC)c(C)c2OC1=O (2)
  • cc(C)c1cOc2c(C)cc(O)c(C)c2OC1=O (1)
fragment_57.0750 0.009
  • CCCC (4)
loss_116.0150 0.009
  • O.cc(O)cC(=O)O (2)
  • O=CO.O=CccO (2)
fragment_169.0150 0.008
fragment_245.0850 0.006
  • cc1OC(=O)c2c(C)cc(O)c(C)c2Oc1cC (2)
loss_141.9950 0.006
  • O.O=C(O)cc(O)ccO (1)
fragment_203.1650 0.006
  • CCC(C)CC(C)C(O)C(C)C(=O)O (3)
fragment_387.3050 0.006
  • CCC(C)CC(C)C(O)C(C)C(=O)OC(C(C)CC(C)CC)C(C)C(=O)O (1)
loss_113.9950 0.006
  • O.cc(O)cC(=O)O (2)
  • O.O.O=C1ccCO1 (1)
fragment_270.0550 0.005
  • Cc1cc(O)cc2Oc3ccc(O)c(C)c3OC(=O)c12 (1)
  • cc(C)c1cOc2c(C=O)c(cc(C)c2C(=O)O1)OC (1)
fragment_55.0550 0.005
  • CCCC (2)
fragment_201.0550 0.005
  • cc1OC(=O)c2c(C)cccc2Oc1c (2)
  • CccOc1c(C=O)ccc(C)c1C=O (1)
fragment_111.1150 0.005
  • CCC(C)CC(C)C (1)
loss_146.0350 0.005
fragment_191.0350 0.004
  • Cc1cc(O)cc2OccOC(=O)c12 (2)
loss_144.0050 0.004
  • O.O=C(O)cc(O)ccO (2)
fragment_259.0650 0.004
  • COcc(C)cOC(=O)c1cc(C=O)c(O)cc1C (1)
loss_100.0150 0.004
  • cc(cO)C(=O)O (1)
loss_88.0150 0.004
  • C.C.O.O=CO (2)
  • O.O.ccC=O (1)
loss_124.0150 0.003
  • cc1COC(=O)c1cO (1)
fragment_187.0750 0.003
  • CccOc1c(C)ccc(C)c1C=O (2)
fragment_215.0750 0.003
  • Ccc1cOC(=O)c2c(C)ccc(C)c2O1 (2)
fragment_179.0350 0.002
  • COc1cc(cc(O)c1C)C(=O)O (2)
loss_180.0450 0.002
  • Cc1cc(O)c(C=O)c(O)c1C=O (2)
fragment_287.0950 0.002
  • Cc1cc(O)cc2OC(=O)c3c(C)cc(O)c(C)c3Oc12 (2)
loss_71.0150 0.002
loss_116.0050 0.002
fragment_183.0450 0.002
fragment_369.2950 0.002
  • CCC(C)CC(C)CC(C)C(=O)OC(C(C)CC(C)CC)C(C)C(=O)O (1)
loss_101.9950 0.002
  • O.O=C(O)ccO (1)
fragment_211.0350 0.002
  • ccc1cC(=O)c2cc(ccc2C1=O)OC (1)
fragment_256.0350 0.002
  • O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21 (1)
fragment_197.0550 0.002
loss_148.0150 0.002
fragment_239.0350 0.002
  • O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 (1)
loss_99.9850 0.001
  • O.O=C(O)ccO (1)
fragment_155.0450 0.001
fragment_151.0050 0.001
  • O=C(O)c1ccc(O)cc1O (2)
fragment_159.0850 0.001
loss_178.0250 0.001
  • COc1cc(O)c(C=O)c(C=O)c1 (1)

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
Oxacycle 5 31.3 18.7 12.6
Benzenoid 5 31.3 22.0 9.2
Carbonyl group 4 25 20 5
Organoheterocyclic compound 2 12.5 15.0 2.5
Aromatic heteropolycyclic compound 2 12.5 10.3 2.2
1-hydroxy-2-unsubstituted benzenoid 1 6.3 3.5 2.8
Heteroaromatic compound 1 6.3 5.4 0.9

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_181_Bourgeanic acid 773.6143 772.6070 None 1.000 0.402
LDB_213_allo-Protolichesterinic acid 671.4499 670.4426 None 1.000 0.028
LDB_218_Bourgeanic acid 790.6408 789.6335 None 0.941 0.390
LDB_308_Bourgeanic acid 404.3376 403.3303 None 0.913 0.386
LDB_404_Bourgeanic acid 387.3110 386.3037 None 0.897 0.377
LDB_294_Psoromic acid 359.0767 358.0694 None 0.613 0.326
LDB_397_Nornotatic acid 331.0818 330.0745 None 0.591 0.242
LDB_29_Fallacinal 299.0547 298.0474 None 0.582 0.136
LDB_470_Psoromic acid 359.0767 358.0694 None 0.527 0.311
LDB_141_Variolaric acid 315.0505 314.0432 None 0.470 0.155
LDB_274_Stictic acid 419.0978 418.0905 None 0.319 0.229
LDB_723_Nornotatic acid 331.0818 330.0745 None 0.235 0.106
LDB_177_Variolaric acid 347.0767 346.0694 None 0.214 0.139
LDB_270_Canarione dimethylether 623.1165 622.1092 None 0.094 0.096
LDB_106_Virensic acid 391.1029 390.0956 None 0.079 0.114
LDB_725_Stictic acid 404.0982 403.0909 None 0.066 0.100

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.