Mass2Motif: motif_55

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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: 25 spectra, 14 molecules, 5 classes: 42.9% Quinones, 28.6% Cleavage Products of Depsides and Depsidones, 14.3% Depsides (Didepsides), 7.1% Depsones, 7.1% Dibenzofuranes

Short Annotation: 25 spectra, 14 molecules, 5 classes: 42.9% Quinones, 28.6% Cleavage Products of Depsides and Depsidones, 14.3% Depsides (Didepsides), 7.1% Depsones, 7.1% Dibenzofuranes

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 0.9513236980605119. 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
loss_27.9950 0.322
  • C=O (11)
fragment_181.0450 0.102
  • COc1cc(O)cc(C)c1C(=O)O (1)
fragment_157.0050 0.040
loss_174.0350 0.033
  • O=CC(O)=C(C=O)c1ccccc1 (2)
loss_71.9850 0.024
  • O.O=CC=O (2)
  • O.O.ccO (2)
  • CC=O.O.O (1)
fragment_243.0250 0.023
  • Cc1cc(=O)c2c(O)c(ccc2o1)C(O)=CC=O (1)
fragment_243.0350 0.023
  • Cc1cc(=O)c2c(O)c(ccc2o1)C(O)=CC=O (1)
fragment_310.1550 0.023
fragment_397.1950 0.023
loss_174.0250 0.021
fragment_238.0650 0.018
loss_131.1050 0.018
fragment_199.0350 0.016
  • C=Cc1ccc2oc(C)cc(=O)c2c1O (2)
fragment_325.1750 0.016
fragment_398.1950 0.011
loss_130.1050 0.011
fragment_239.0650 0.011
fragment_202.9950 0.010
  • O=C1C=C(O)c2c(O)cc(o)cc2C1=O (2)
loss_68.0250 0.010
  • Cccc=O (2)
loss_139.9950 0.009
loss_99.9750 0.008
fragment_159.0050 0.007
loss_112.0150 0.007
fragment_311.1550 0.007
loss_58.0150 0.007
fragment_113.0550 0.006
loss_115.0750 0.006
fragment_254.0950 0.006
loss_102.0050 0.005
fragment_339.1850 0.005
loss_180.0050 0.004
fragment_91.0250 0.004
fragment_116.9850 0.004
loss_136.0650 0.004
fragment_535.3550 0.004
fragment_225.0550 0.004
  • Cc1cc(O)cc(c1)C(=O)c1cccc(O)c1 (3)
loss_28.9850 0.004
fragment_224.0650 0.004
loss_127.9750 0.004
  • O.O.O=CC(=O)C=CO (1)
fragment_143.0450 0.004
  • Cc1ccc2ccccc2o1 (1)
loss_56.9950 0.004
  • O=CCO (2)
fragment_117.9150 0.003
loss_135.1350 0.003
loss_26.9850 0.003
loss_155.9950 0.003
fragment_115.0250 0.003
fragment_131.0250 0.003
fragment_111.0350 0.003
loss_142.0150 0.003
loss_27.9050 0.003
fragment_267.0950 0.003
fragment_359.1150 0.003
  • COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C (1)
fragment_563.1550 0.003
fragment_181.0950 0.003
loss_71.9550 0.003
fragment_516.7950 0.003
fragment_117.8050 0.002
loss_173.2550 0.002
loss_95.9850 0.002
  • O=CC(=O)C=CO (1)
fragment_175.0450 0.002
loss_144.1050 0.002
fragment_234.0750 0.002
fragment_163.0350 0.002
fragment_103.0250 0.002
loss_168.0050 0.002
fragment_157.0950 0.002
fragment_253.0850 0.002
loss_116.0850 0.002
fragment_158.0050 0.002
loss_26.9950 0.002
loss_158.0750 0.002
fragment_181.1050 0.002
fragment_268.1050 0.002
loss_173.0850 0.002
loss_63.9750 0.001
  • C=O.Cl (1)
fragment_121.0250 0.001
  • Cc1cc(O)cc(O)c1 (1)
fragment_263.1550 0.001
fragment_399.2050 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 25 100 100 0
Organooxygen compound 23 92 91.8 0.2
Organic nitrogen compound 6 24 31.7 7.7
Organonitrogen compound 4 16 30.9 14.9
Benzenoid 3 12 27.2 15.2
Alcohol 3 12 12.0 0.0
Carbonyl group 3 12 20.5 8.5
Organopnictogen compound 3 12 24.8 12.8
Aromatic heteropolycyclic compound 2 8 15.4 7.4
Secondary alcohol 1 4 6.1 2.1
Azacycle 1 4 14.0 10.0
Organoheterocyclic compound 1 4 14.6 10.6
Oxacycle 1 4 13.8 9.8
Carboxylic acid ester 1 4 3.3 0.7

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_401_Canarione 271.0243 272.0316 None 1.000 0.461
LDB_698_Chloratranol 185.0002 186.0075 None 1.000 0.368
LDB_350_Canarione 271.0243 272.0316 None 0.937 0.412
LDB_760_Chrysophanol 253.0500 254.0573 None 0.782 0.378
LDB_610_Didymic acid 369.1672 370.1745 None 0.769 0.130
LDB_359_Chloratranol 185.0005 186.0078 None 0.740 0.357
LDB_377_b-Orcinolcarboxylic acid 385.0899 386.0972 None 0.720 0.106
LDB_335_Barbatic acid 741.2159 742.2232 None 0.592 0.101
LDB_807_Polyporic acid 291.0641 292.0714 None 0.541 0.375
LDB_500_Polyporic acid 291.0657 292.0730 None 0.538 0.385
LDB_52_Polyporic acid 291.0657 292.0730 None 0.490 0.391
LDB_641_Atranol 151.0391 152.0464 None 0.472 0.322
LDB_163_Atranol 151.0395 152.0468 None 0.443 0.346
LDB_799_Picrolichenic acid 441.1870 442.1943 None 0.416 0.052
LDB_124_Squamatic acid 389.0873 390.0946 None 0.257 0.078
LDB_51_Barbatic acid 359.1131 360.1204 None 0.219 0.088
LDB_155_Isoevernic acid 363.1080 364.1153 None 0.185 0.102
LDB_208_Citreorosein 285.0399 286.0472 None 0.128 0.322
LDB_41_Isoevernic acid 217.0268 218.0341 None 0.123 0.102
LDB_98_Haematommone 313.0348 314.0421 None 0.110 0.306
LDB_165_Emodin 269.0450 270.0523 None 0.103 0.323
LDB_392_Citreorosein 285.0399 286.0472 None 0.089 0.322
LDB_726_Emodin 269.0451 270.0524 None 0.079 0.323
LDB_454_Emodin 269.0450 270.0523 None 0.078 0.323
LDB_761_Haematommone 313.0334 314.0406 None 0.068 0.321

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.