Mass2Motif: motif_82

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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: 11 spectra, 6 molecules, 4 classes: 33.3% Quinones, 33.3% Depsidones, 16.7% Dibenzofuranes, 16.7% Cleavage Products of Depsides and Depsidones

Short Annotation: 11 spectra, 6 molecules, 4 classes: 33.3% Quinones, 33.3% Depsidones, 16.7% Dibenzofuranes, 16.7% Cleavage Products of Depsides and 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 0.956233093553655. 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_287.0550 0.103
  • Cc1cc(O)cc2Oc3c(O)cc(cc3OC(=O)c12)CO (1)
  • COC1=CC(=O)c2c(cc3CC(C)OC(=O)c3c2O)C1=O (1)
fragment_297.0350 0.084
  • Cc1cc2C(=O)c3cc(O)cc(O)c3C(=O)c2cc1C(=O)O (1)
  • Cc1cc(O)cc2Oc3cc4C(=O)OCc4cc3OC(=O)c12 (1)
  • Cc1ccc2c(oc3cc(O)c4C(=O)OCc4c32)c1C(=O)O (1)
fragment_383.1850 0.052
  • CCCCCc1cc(O)cc2OC(=O)c3c(cc(O)cc3Oc12)CCCCC (2)
fragment_305.0650 0.032
  • COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC(C)OC3=O (1)
loss_41.0650 0.026
fragment_236.0250 0.026
fragment_319.0750 0.026
loss_50.0450 0.024
loss_32.0350 0.019
fragment_227.0350 0.019
  • CCCc1cc(O)c2C(=O)C=CC(=O)c2c1O (3)
  • Cccc1cC(=O)c2c(O)cc(O)cc2C1=O (1)
  • O=C(O)c1cccc2c1oc1cc(O)ccc12 (1)
loss_50.0350 0.018
  • CO.O (1)
loss_82.0850 0.017
fragment_194.9950 0.017
fragment_384.1950 0.017
loss_59.0150 0.017
loss_78.0350 0.017
  • CO.O=CO (3)
loss_64.0750 0.017
fragment_213.0050 0.017
fragment_319.0850 0.016
fragment_164.0450 0.016
  • COc1ccc(C(=O)O)c(C)c1 (2)
loss_113.0350 0.016
fragment_244.0350 0.015
  • CC(O)Cc1cc(O)c2C(=O)C=CC(=O)c2c1O (3)
fragment_259.0550 0.013
loss_61.0250 0.013
  • C=O.CO (2)
fragment_167.0350 0.013
  • CC1Cc(cO)c(cO)C(=O)O1 (2)
fragment_259.0650 0.012
  • CC1Cc2c(cc3C(=O)C=CC(=O)c3c2O)C(=O)O1 (1)
fragment_255.0250 0.011
  • CC1Cc2c(cc3C(=O)C=CC(=O)c3c2O)C(=O)O1 (2)
loss_138.0350 0.010
  • COC1=CC(=O)ccC1=O (2)
fragment_195.9150 0.009
loss_81.1750 0.009
fragment_357.2050 0.008
  • CCCCCc1cc(cc(c1)Oc1cccc(C(=O)O)c1CCC)OC (2)
fragment_425.1950 0.008
  • CCCCCc1cc(cc2Oc3c(ccc(C(=O)O)c3CCCCC)OC(=O)c12)OC (2)
fragment_137.0550 0.008
  • COc1cc(C)cc(O)c1 (1)
fragment_216.0450 0.008
loss_140.0250 0.008
loss_85.9950 0.007
  • CC.O.O=CO (1)
loss_89.0250 0.006
fragment_245.0450 0.006
  • cc1cC(=O)c2c(cc(C)c(C(=O)O)c2O)C1=O (1)
  • CC(O)Cc1cc(O)c2C(=O)C=CC(=O)c2c1O (1)
fragment_213.0450 0.006
loss_102.0050 0.006
fragment_203.2350 0.006
loss_101.8350 0.006
fragment_175.0750 0.006
  • CCCc1cc(ccc1C=O)OC (1)
fragment_355.1150 0.006
  • CCCCCc1c(ccc2OC(=O)c3ccc(cc3Oc21)OC)C(=O)O (2)
loss_102.0150 0.006
fragment_181.0150 0.006
  • O=C1C=C(O)C(=O)c(cO)c1cO (1)
loss_170.0350 0.005
fragment_107.0550 0.005
loss_88.0250 0.005
loss_184.0750 0.004
fragment_273.0350 0.004
  • CC1Cc2c(O)c3C(=O)C=CC(=O)c3c(O)c2C(=O)O1 (1)
loss_88.0850 0.004
  • CCCCC.O (1)
loss_82.0650 0.004
fragment_273.1450 0.004
fragment_329.2150 0.004
  • cc1OC(=O)c2c(cccc2Oc1cCCCCC)CCCCC (1)
loss_113.9950 0.004
  • O.O.O=C1ccCO1 (1)
fragment_171.0450 0.004
fragment_261.0350 0.003
loss_76.0550 0.003
fragment_153.0150 0.003
fragment_426.2050 0.003
loss_17.0050 0.003
loss_74.0450 0.003
fragment_263.0450 0.003
loss_117.0850 0.003
fragment_326.1150 0.003
loss_170.0550 0.003
loss_124.0450 0.003
loss_156.0750 0.003
loss_134.0250 0.003
fragment_329.1350 0.003
  • CCCCCc1cc(O)cc2OC(=O)c3ccc(cc3Oc12)OC (2)
fragment_249.0650 0.002
loss_102.0450 0.002
fragment_235.0450 0.002
loss_190.0150 0.002
loss_114.0650 0.002
  • CCCCC.O=CO (1)
fragment_115.0550 0.002
fragment_217.0850 0.002
  • CCCCCc1cc(ccc1C=O)OC=O (1)
fragment_227.0250 0.002
fragment_153.0250 0.002
fragment_270.0550 0.002
loss_170.0650 0.002
fragment_229.0750 0.002
loss_85.9750 0.002
loss_173.1550 0.002
fragment_300.1350 0.002
  • CCcc1cOC(=O)c2c(cc(cc2O1)OC)CCCCC (1)
loss_102.0250 0.002
loss_110.0550 0.002
loss_121.0450 0.002
loss_143.0650 0.002
  • CCC.cc(O)cC(=O)O (1)
fragment_255.0350 0.002
fragment_242.0650 0.001
fragment_274.1550 0.001
loss_169.0550 0.001
fragment_203.0350 0.001
fragment_143.0350 0.001
loss_162.0250 0.001
fragment_131.0550 0.001
loss_93.0550 0.001
fragment_297.3750 0.001
loss_17.6750 0.001
fragment_251.0350 0.001
  • Cc1ccc2c(c1)oc1cc(O)c3C(=O)OCc3c12 (1)
loss_64.0150 0.001
  • O.O=CO (1)
loss_116.0350 0.001
fragment_199.0150 0.001
fragment_135.0650 0.001
loss_179.9850 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 11 100 100 0
Organooxygen compound 11 100 95.7 4.3
Benzenoid 6 54.5 22.0 32.5
Oxacycle 5 45.5 18.7 26.8
1-benzopyran 4 36.4 0.9 35.4
Organoheterocyclic compound 3 27.3 15.0 12.2
1-hydroxy-2-unsubstituted benzenoid 3 27.3 3.5 23.8
1-hydroxy-4-unsubstituted benzenoid 3 27.3 1.7 25.5
Aromatic heteropolycyclic compound 3 27.3 10.3 16.9
Vinylogous acid 2 18.2 0.7 17.5
Phenol 2 18.2 1.2 17.0
5-hydroxyflavonoid 2 18.2 0.3 17.9
Hydroxyflavonoid 2 18.2 0.3 17.9
Chromone 2 18.2 0.4 17.8
Heteroaromatic compound 2 18.2 5.4 12.8
Organic nitrogen compound 2 18.2 18.5 0.3
Organonitrogen compound 2 18.2 18.9 0.7
Pyranone 2 18.2 0.4 17.8
Pyran 2 18.2 0.5 17.6
Alcohol 1 9.1 15.8 6.7
Oxane 1 9.1 2.7 6.4
Secondary alcohol 1 9.1 7.7 1.4
Polyol 1 9.1 3.0 6.1
Acetal 1 9.1 1.7 7.3

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_674_4-O-methylolivetolcarboxylic acid 277.0842 276.0769 None 1.000 0.207
LDB_6_Haemoventosine 337.0923 336.0850 None 0.867 0.306
LDB_573_Colensoic acid 443.2070 442.1997 None 0.800 0.173
LDB_62_Haemoventosine 305.0643 304.0571 None 0.768 0.259
LDB_647_Haemoventosine 337.0923 336.0850 None 0.653 0.269
LDB_41_Endocrocin 315.0499 314.0427 None 0.650 0.116
LDB_529_Haemoventosine 305.0661 304.0588 None 0.614 0.225
LDB_327_Endocrocin 315.0505 314.0432 None 0.483 0.109
LDB_246_Porphyrilic acid 315.0505 314.0432 None 0.445 0.105
LDB_616_Colensoic acid 475.2332 474.2259 None 0.376 0.113
LDB_141_Variolaric acid 315.0505 314.0432 None 0.057 0.187

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.