Mass2Motif: motif_62

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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, 6 molecules, 4 classes: 33.3% Terpenoids : Triterpenes, 33.3% Depsides (Didepsides), 16.7% Xanthones and bis-Xanthones, 16.7% Quinones

Short Annotation: 14 spectra, 6 molecules, 4 classes: 33.3% Terpenoids : Triterpenes, 33.3% Depsides (Didepsides), 16.7% Xanthones and bis-Xanthones, 16.7% Quinones

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 0.9507589554673562. 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_303.1250 0.139
  • cc(c)OC(=O)c1c(O)cc(O)cc1CC(=O)CCCCC (1)
fragment_439.3550 0.089
  • CC1(C)CCC2(C)C(CCC3(C)C2CCC2C4(C)CCC(=O)C(C)(C)C4CCC23C)C1=O (2)
fragment_215.1750 0.061
  • CCC1C(C)CCC2C(C)(C)C=CCC12C (1)
fragment_159.1150 0.046
fragment_421.3450 0.034
  • CC1(C)CCC2(C)C(CCC3(C)C2CCC2C4(C)CC(O)CC(C)(C)C4CCC23C)C1 (2)
fragment_520.0750 0.030
loss_36.0450 0.030
fragment_285.0450 0.030
fragment_201.1650 0.026
  • CC1CCC2C(C)(C)C=CCC2(C)C1C (1)
fragment_133.1050 0.026
fragment_423.3550 0.023
fragment_125.0950 0.022
  • CCC(=O)C(C)(C)CC (2)
loss_47.0350 0.022
fragment_509.0850 0.022
loss_89.0450 0.019
fragment_467.0750 0.019
fragment_107.0650 0.016
fragment_133.0950 0.016
fragment_187.1450 0.016
fragment_439.0850 0.015
loss_117.0450 0.015
fragment_481.0950 0.015
loss_75.0350 0.015
fragment_421.3350 0.013
fragment_424.3550 0.013
fragment_285.1150 0.012
fragment_219.1750 0.010
  • CC1CCC2C(=O)C(C)(C)CCC2(C)C1C (2)
loss_71.0350 0.010
fragment_485.0850 0.010
fragment_491.0850 0.010
loss_65.0450 0.010
fragment_405.3450 0.010
fragment_435.0850 0.007
loss_121.0350 0.007
fragment_551.2250 0.006
fragment_365.3150 0.006
fragment_175.1450 0.005
fragment_421.0650 0.004
loss_135.0550 0.004
fragment_107.0850 0.004
  • C=CC(C)(C)CCC (1)
fragment_297.0350 0.004
loss_151.9850 0.004
fragment_313.2550 0.003
  • CCCC1(C)CCCC2C3(C)CCC(C)(C)C(=O)C3CCC21C (2)
fragment_383.3250 0.003
loss_186.1250 0.003
  • CCCC(OC(C)=O)C(=O)C(C)C (1)
loss_101.9650 0.003
fragment_201.0550 0.003
fragment_321.0450 0.003
fragment_282.0550 0.003
fragment_295.0550 0.003
fragment_499.3750 0.003
  • CC(=O)OC1CC2(C)C(CCC3(C)C2CCC2C4(C)CCC(C)(C)C(=O)C4CCC23C)C(C)(C)C1=O (1)
fragment_219.1850 0.002
fragment_109.0950 0.002
loss_17.9950 0.002
fragment_481.3750 0.002
loss_59.9950 0.002
fragment_243.0250 0.002
  • O=c1c2ccc(O)cc2oc2cc(O)cc(O)c12 (1)
fragment_217.0450 0.002
  • cc(C)c1coc2cc(O)cc(O)c2c1=O (1)
loss_85.9750 0.002
fragment_121.0850 0.002
fragment_481.3650 0.002
fragment_119.0850 0.002
fragment_205.1550 0.002
  • CC1CCC2C(=O)C(C)(C)CCC2(C)C1 (1)
fragment_207.1750 0.002
fragment_440.3550 0.001
loss_59.0150 0.001
loss_170.1250 0.001
fragment_303.2950 0.001
fragment_313.2450 0.001

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
Carbonyl group 2 14.3 20 5.7
Oxacycle 2 14.3 18.7 4.4
Benzenoid 1 7.1 22.0 14.9
Alcohol 1 7.1 15.8 8.7
Secondary alcohol 1 7.1 7.7 0.5
Organoheterocyclic compound 1 7.1 15.0 7.9
Cyclic alcohol 1 7.1 0.3 6.9

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_662_Isoskyrin 556.1244 555.1171 None 1.000 0.275
LDB_532_Confluentic acid 564.2573 563.2500 None 1.000 0.152
LDB_631_Arthoniaic acid 551.2257 550.2184 None 0.977 0.152
LDB_292_Arthoniaic acid 1079.4616 1078.4543 None 0.976 0.157
LDB_367_Arthoniaic acid 551.2257 550.2184 None 0.972 0.151
LDB_82_"2a-Acetoxy-3,22-stictandione" 499.3713 498.3641 None 0.655 0.279
LDB_538_Norlichexanthone 303.0245 302.0172 None 0.609 0.048
LDB_217_"2a-Acetoxy-3,22-stictandione" 499.3787 498.3714 None 0.585 0.334
LDB_187_"2a-Acetoxy-3,22-stictandione" 516.4053 515.3980 None 0.581 0.338
LDB_54_22-Hydoxy-2-hopen-1-one 441.3678 440.3605 None 0.411 0.193
LDB_117_22-Hydoxy-2-hopen-1-one 441.3733 440.3660 None 0.164 0.128
LDB_525_Confluentic acid 523.2308 522.2235 None 0.156 0.140
LDB_443_Confluentic acid 1023.4718 1022.4645 None 0.090 0.139
LDB_399_Confluentic acid 523.2308 522.2235 None 0.077 0.139

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.