Mass2Motif: motif_59

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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: 10 spectra, 7 molecules, 6 classes: 28.6% Quinones, 14.3% Cleavage Products of Depsides and Depsidones, 14.3% Paraconic acids, 14.3% Xanthones and bis-Xanthones, 14.3% Depsides (Didepsides), 14.3% Depsidones

Short Annotation: 10 spectra, 7 molecules, 6 classes: 28.6% Quinones, 14.3% Cleavage Products of Depsides and Depsidones, 14.3% Paraconic acids, 14.3% Xanthones and bis-Xanthones, 14.3% Depsides (Didepsides), 14.3% 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 0.944703037750837. 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_271.0950 0.136
  • CCCc1cccc(c1)OC(=O)c1ccc(O)cc1O (1)
fragment_261.0450 0.089
  • COC1=CC(=O)C(=O)c2cc(o)c(c=O)c(OC)c21 (1)
loss_76.0150 0.085
  • C.C=O.O.O (1)
fragment_77.0350 0.049
  • c1ccccc1 (1)
loss_87.9850 0.044
loss_112.0150 0.044
fragment_277.2150 0.044
  • C=C1CC(CCCCCCCCCCCCC)OC1=O (1)
loss_79.0850 0.044
fragment_587.9950 0.044
fragment_289.1050 0.038
fragment_304.0150 0.027
loss_59.9950 0.024
fragment_289.0350 0.024
  • CC1Cc2c(O)c3C(=O)C(O)=CC(=O)c3c(O)c2C(=O)O1 (1)
fragment_107.0450 0.022
  • Cc1cccc(O)c1 (2)
fragment_245.1150 0.015
fragment_190.0250 0.015
  • O=C1C=CC(=O)c2c(O)ccc(O)c21 (1)
loss_159.0050 0.015
fragment_317.0350 0.014
loss_31.9950 0.014
fragment_79.0550 0.012
  • c1ccccc1 (2)
fragment_622.9550 0.012
loss_44.1250 0.012
fragment_301.0650 0.008
fragment_242.0650 0.007
fragment_271.1450 0.007
fragment_270.0550 0.006
fragment_162.0350 0.006
  • COcc1cCC(=O)C=C1OC (1)
fragment_110.0350 0.006
  • Oc1cccc(O)c1 (1)
fragment_246.0150 0.006
fragment_558.9850 0.006
loss_108.0850 0.006
fragment_218.0150 0.005
loss_131.0150 0.005
loss_186.9950 0.005
loss_178.0650 0.005
loss_103.0150 0.004
fragment_191.0350 0.004
  • Cc1cc(O)cc2OccOC(=O)c12 (1)
  • CC1Cc2c(O)ccc(O)c2C(=O)O1 (1)
fragment_229.0850 0.004
fragment_135.0450 0.003
  • Cc1ccc(C=O)c(O)c1 (1)
loss_156.0450 0.003
fragment_219.0350 0.003
loss_129.9950 0.003
loss_157.9950 0.003
fragment_247.0950 0.003
fragment_257.0050 0.002
  • O=C1OCCc2c(O)c3C(=O)C=CC(=O)c3c(O)c21 (1)
loss_92.0250 0.002
loss_106.0250 0.002
fragment_189.0150 0.002
  • Cc1cc(=O)cc(ccC(=O)C=O)o1 (1)
loss_144.0750 0.002
loss_133.0550 0.002
fragment_200.0450 0.002
loss_62.0350 0.001
loss_171.0650 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 10 100 100 0
Organooxygen compound 10 100 95.7 4.3
Benzenoid 3 30 22.0 8.0
Aromatic heteropolycyclic compound 3 30 10.3 19.7
Organoheterocyclic compound 2 20 15.0 5.0
Oxacycle 2 20 18.7 1.3
Organic nitrogen compound 1 10 18.5 8.5
Alcohol 1 10 15.8 5.8
Secondary alcohol 1 10 7.7 2.3
O-glycosyl compound 1 10 1.3 8.7
Polyol 1 10 3.0 7.0
Acetal 1 10 1.7 8.3
Heteroaromatic compound 1 10 5.4 4.6
Glycosyl compound 1 10 1.5 8.5

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_495_Haemoventosine 349.0300 348.0227 None 1.000 0.287
LDB_468_Olivetoric acid 536.2260 535.2187 None 1.000 0.189
LDB_594_allo-Pertusaric acid 389.2304 388.2231 None 1.000 0.089
LDB_374_Olivetoric acid 495.1995 494.1922 None 1.000 0.180
LDB_491_Olivetoric acid 495.1995 494.1922 None 1.000 0.184
LDB_550_2-Chloro-6-O-methylnorlichexanthone 667.0750 666.0677 None 0.956 0.171
LDB_603_Atranol 153.0552 152.0479 None 0.777 0.176
LDB_476_Canarione dimethylether 333.0974 332.0901 None 0.371 0.114
LDB_177_Variolaric acid 347.0767 346.0694 None 0.212 0.094
LDB_137_Atranol 153.0552 152.0479 None 0.075 0.128

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.