Mass2Motif: motif_78

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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: 18 spectra, 8 molecules, 4 classes: 50.0% Paraconic acids, 25.0% Acids, 12.5% Diphenylethers, 12.5% Depsidones

Short Annotation: 18 spectra, 8 molecules, 4 classes: 50.0% Paraconic acids, 25.0% Acids, 12.5% Diphenylethers, 12.5% 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 0.9011168518259582. 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_323.2650 0.255
  • C=C1CC(CCCCCCCCCCCCCC(C)O)OC1=O (4)
  • CC(=O)CCCCCCCCCCCCCC1CC(C)C(=O)O1 (2)
  • CCCCCCCCCCCCCCCC(CC=O)C(=O)OC (1)
  • CC1=CC(CCCCCCCCCCCCC(C)CO)OC1=O (1)
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fragment_204.9450 0.085
  • Cc1c(O)c(O)c(Cl)c(O)c1Cl (3)
fragment_367.2450 0.079
  • C=C1C(=O)OC(CCCCCCCCCCCCCC(C)O)C1C(=O)O (2)
  • CC1=C(C(=O)O)C(CCCCCCCCCCCCC(C)CO)OC1=O (2)
  • CC(=O)CCCCCCCCCCCCCC1OC(=O)C(C)C1C(=O)O (1)
fragment_253.2250 0.057
fragment_206.9450 0.043
fragment_343.2250 0.036
fragment_279.2750 0.033
  • CCCCCCCCCCCCCCCCCC(C)=O (2)
  • CC=CCCCCCCCCCCCCCC(C)CO (2)
  • CCCCCCCCCCCCCCCC(C)COC (1)
  • C=CCCCCCCCCCCCCCCCC(C)O (1)
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fragment_367.2550 0.031
  • C=C1C(=O)OC(CCCCCCCCCCCCCC(C)O)C1C(=O)O (1)
  • CC(=O)CCCCCCCCCCCCCC1OC(=O)C(C)C1C(=O)O (1)
fragment_176.9550 0.024
  • Oc1ccc(Cl)c(O)c1Cl (1)
fragment_389.2350 0.023
fragment_345.2450 0.020
fragment_263.2350 0.019
  • CCCCCCCCCCCCCCCCCC=O (6)
  • CC(C)CCCCCCCCCCCCCCC=O (2)
fragment_178.9450 0.018
fragment_277.2550 0.016
  • C=CCCCCCCCCCCCCCCCC(C)O (4)
  • CCCCCCCCCCCCCCCCCC(C)=O (1)
  • CC=CCCCCCCCCCCCCCC(C)CO (1)
fragment_208.9450 0.014
fragment_299.2350 0.012
  • CC1COC(CCCCCCCCCCCCC(C)C)C=1C (1)
fragment_280.2750 0.009
fragment_113.0250 0.008
  • CC(C=O)CC(=O)O (3)
fragment_297.2250 0.008
  • C=C1COC(CCCCCCCCCCCCCCC)C1C (1)
fragment_387.2150 0.007
fragment_180.9450 0.007
fragment_57.0350 0.007
fragment_295.2650 0.007
  • C=CCC(O)CCCCCCCCCCCCCC(C)O (2)
loss_104.0050 0.006
fragment_91.9850 0.005
fragment_155.1450 0.004
  • CCCCCCCCC(C)O (3)
  • CCCCCCCC(C)CO (2)
fragment_279.2650 0.004
  • C=CCCCCCCCCCCCCCCCC(C)O (3)
  • CCCCCCCCCCCCCCCCCC(C)=O (1)
fragment_233.2250 0.003
  • CCCCCCCCCCCCCCC(C)C (2)
  • CCCCCCCCCCCCCCCCC (1)
fragment_205.0050 0.003
loss_89.9950 0.003
  • O=CO.O=CO (1)
loss_122.0250 0.003
fragment_205.9550 0.002
fragment_480.1050 0.002
loss_66.0250 0.002
  • C.C.Cl (1)
fragment_366.9750 0.002
  • COC(=O)c1c(cc(O)c(Cl)c1C)Oc1c(C)cc(O)c(Cl)c1O (1)
fragment_143.9550 0.002
fragment_681.4550 0.002
fragment_410.7450 0.002
fragment_73.2050 0.002
fragment_55.6950 0.002
fragment_199.6150 0.002
fragment_88.6950 0.002
loss_136.0350 0.002
fragment_195.1950 0.002
fragment_424.5650 0.002
fragment_153.0350 0.002
fragment_445.9450 0.002
fragment_207.0050 0.002
fragment_119.3750 0.002
fragment_205.0850 0.001
fragment_93.4950 0.001
fragment_232.9550 0.001
fragment_120.2550 0.001
fragment_225.2950 0.001
fragment_96.7350 0.001
fragment_433.2250 0.001
fragment_67.5650 0.001
fragment_61.6750 0.001
fragment_53.4550 0.001
fragment_169.1550 0.001
  • CCCCCCCCCC(C)=O (1)
  • CCCCCCCCCC(C)O (1)
  • CCCCCCCCC(C)CO (1)
fragment_57.6150 0.001
fragment_196.6750 0.001
loss_170.5750 0.001
fragment_181.8750 0.001
fragment_99.2350 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 18 100 100 0
Organooxygen compound 17 94.4 91.8 2.7
Organic nitrogen compound 8 44.4 31.7 12.7
Organonitrogen compound 8 44.4 30.9 13.6
Organopnictogen compound 7 38.9 24.8 14.1
Carbonyl group 5 27.8 20.5 7.3
Benzenoid 4 22.2 27.2 5.0
Heteroaromatic compound 4 22.2 5.3 17.0
Azacycle 4 22.2 14.0 8.3
Aromatic heteropolycyclic compound 3 16.7 15.4 1.2
Organoheterocyclic compound 2 11.1 14.6 3.5
Oxacycle 2 11.1 13.8 2.7
Alcohol 2 11.1 12.0 0.9
Oxane 1 5.6 1.5 4.1
Secondary alcohol 1 5.6 6.1 0.6
Polyol 1 5.6 1.5 4.1
Acetal 1 5.6 1.1 4.5

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_83_Dihydropertusaric 757.4867 758.4940 None 1.000 0.481
LDB_458_3-Dechloro-4-O-methyldiploicin 436.9517 437.9590 None 1.000 0.083
LDB_674_Buellin 433.0038 434.0111 None 1.000 0.176
LDB_448_3-Dechloro-4-O-methyldiploicin 433.0012 434.0085 None 1.000 0.117
LDB_252_3-Dechloro-4-O-methyldiploicin 433.0012 434.0085 None 1.000 0.113
LDB_239_Murolic acid 757.4867 758.4940 None 0.993 0.525
LDB_251_Isomurolic acid 735.5047 736.5120 None 0.989 0.419
LDB_254_Dihydropertusaric 735.5047 736.5120 None 0.962 0.415
LDB_322_Murolic acid 735.5047 736.5120 None 0.953 0.342
LDB_198_Murolic acid 399.2747 400.2820 None 0.659 0.400
LDB_88_Murolic acid 367.2484 368.2557 None 0.606 0.318
LDB_430_Acaranoic acid 297.2066 298.2139 None 0.571 0.067
LDB_142_Isomurolic acid 757.4867 758.4940 None 0.422 0.171
LDB_675_Acaranoic acid 297.1988 298.2061 None 0.417 0.058
LDB_790_Dihydromuronic acid 367.2463 368.2536 None 0.284 0.287
LDB_682_Dihydropertusaric 367.2396 368.2469 None 0.283 0.291
LDB_503_Dihydromuronic acid 367.2484 368.2557 None 0.111 0.267
LDB_339_Isorangiformic acid 367.2484 368.2557 None 0.055 0.256

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.