Mass2Motif: motif_15

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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: 41 spectra, 27 molecules, 8 classes: 48.1% Depsidones, 25.9% Paraconic acids, 7.4% Acids, 3.7% Pulvinic Acid Derivatives, 3.7% Cleavage Products of Depsides and Depsidones, 3.7% Depsides (Tridepsides), 3.7% Diphenylethers, 3.7% Xanthones and bis-Xanthones

Short Annotation: 41 spectra, 27 molecules, 8 classes: 48.1% Depsidones, 25.9% Paraconic acids, 7.4% Acids, 3.7% Pulvinic Acid Derivatives, 3.7% Cleavage Products of Depsides and Depsidones, 3.7% Depsides (Tridepsides), 3.7% Diphenylethers, 3.7% Xanthones and bis-Xanthones

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 0.9714670915153316. 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_76.0150 0.313
  • COC=O.O (3)
  • CO.O=CO (2)
  • CC(=O)O.O (1)
loss_120.0050 0.245
  • COC=O.O.O=CO (4)
  • C=O.CO.O.O=CO (2)
loss_32.0250 0.234
  • CO (6)
fragment_165.0150 0.055
  • Cc1cc(O)cc(O)c1C(=O)O (1)
loss_94.0250 0.041
  • CO.CO.O.O (1)
loss_118.0250 0.029
  • CC.CO.O.O=CO (1)
  • CC(=O)O.COC=O (1)
fragment_183.0250 0.024
  • Cc1c(O)c(O)cc(O)c1C(=O)O (2)
loss_50.0350 0.008
  • CO.O (1)
fragment_137.0250 0.004
  • Cc1cc(O)cc(O)c1O (4)
  • O=C(O)c1ccccc1O (1)
fragment_333.0650 0.004
  • Cc1cc(O)cc(O)c1C(=O)Oc1c(O)cc(O)c(C(=O)O)c1C (2)
fragment_109.0250 0.003
  • Cc(cC=O)ccO (1)
  • Oc1cccc(O)c1 (1)
fragment_121.0250 0.003
fragment_166.0250 0.002
loss_136.0350 0.002
  • COC=O.COC=O.O (1)
  • CC(=O)O.CO.O=CO (1)
fragment_121.0850 0.002
fragment_183.8550 0.001
fragment_138.0350 0.001
  • Cc1cc(O)cc(O)c1O (2)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 41 100 100 0
Organooxygen compound 36 87.8 91.8 4.0
Carbonyl group 13 31.7 20.5 11.2
Oxacycle 8 19.5 13.8 5.7
Alcohol 8 19.5 12.0 7.5
Organoheterocyclic compound 8 19.5 14.6 4.9
Benzenoid 6 14.6 27.2 12.6
Carboxylic acid ester 6 14.6 3.3 11.3
Oxane 4 9.8 1.5 8.3
Secondary alcohol 4 9.8 6.1 3.6
Aromatic heteropolycyclic compound 4 9.8 15.4 5.7
Polyol 3 7.3 1.5 5.8
Organic nitrogen compound 2 4.9 31.7 26.9
Organonitrogen compound 2 4.9 30.9 26.0
1-hydroxy-2-unsubstituted benzenoid 1 2.4 2.5 0.0
Phenol 1 2.4 1.0 1.5
Primary alcohol 1 2.4 0.5 1.9
O-glycosyl compound 1 2.4 0.9 1.6
Acetal 1 2.4 1.1 1.3
Glycosyl compound 1 2.4 0.6 1.8

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_607_Crustinic acid 483.0869 484.0942 None 1.000 0.088
LDB_279_Crustinic acid 967.1933 968.2006 None 0.954 0.093
LDB_167_Crustinic acid 483.0927 484.1000 None 0.890 0.093
LDB_136_Methyl beta-orcinolcarboxylate 195.0657 196.0730 None 0.492 0.536
LDB_561_Methyl beta-orcinolcarboxylate 195.0657 196.0730 None 0.478 0.547
LDB_524_Dihydromuronic acid 399.2747 400.2820 None 0.443 0.794
LDB_385_Isorangiformic acid 385.2590 386.2663 None 0.433 0.822
LDB_202_Rangiformic acid 385.2590 386.2663 None 0.419 0.822
LDB_282_Isorangiformic acid 385.2590 386.2663 None 0.414 0.823
LDB_466_Neodihydroprotolichesterinic acid 357.2641 358.2714 None 0.414 0.547
LDB_514_Nornotatic acid 361.0923 362.0996 None 0.411 0.871
LDB_131_Muronic acid 397.2590 398.2663 None 0.343 0.601
LDB_198_Murolic acid 399.2747 400.2820 None 0.341 0.793
LDB_423_Physodic acid 501.2125 502.2198 None 0.303 0.844
LDB_54_Variolaric acid 345.0610 346.0683 None 0.301 0.789
LDB_513_3-Methoxycolensoic acid 503.2281 504.2354 None 0.292 0.812
LDB_752_9'-methylprotocetraric acid 387.0683 388.0756 None 0.267 0.792
LDB_43_Physodic acid 501.2125 502.2198 None 0.265 0.842
LDB_470_Alpha-Alectoronic acid 543.2230 544.2303 None 0.256 0.863
LDB_283_Dihydromuronic acid 399.2747 400.2820 None 0.253 0.792
LDB_577_Stictic acid 417.0822 418.0895 None 0.230 0.792
LDB_522_Colensoic acid 473.2175 474.2248 None 0.227 0.827
LDB_429_Notatic acid 375.1080 376.1153 None 0.221 0.808
LDB_375_Rangiformic acid 385.2590 386.2663 None 0.189 0.479
LDB_204_Nephromopsic acid 357.2641 358.2714 None 0.182 0.547
LDB_581_9'-methylprotocetraric acid 387.0716 388.0789 None 0.178 0.558
LDB_323_Alpha-Alectoronic acid 543.2230 544.2303 None 0.178 0.628
LDB_197_Neodihydroprotolichesterinic acid 357.2641 358.2714 None 0.168 0.547
LDB_57_Notatic acid 375.1080 376.1153 None 0.160 0.793
LDB_97_Crustinic acid 505.0747 506.0820 None 0.160 0.087
LDB_554_Norstictic acid 403.0665 404.0738 None 0.158 0.573
LDB_135_Roccellaric acid 357.2641 358.2714 None 0.156 0.547
LDB_382_Beta-Collatolic acid 557.2387 558.2460 None 0.153 0.599
LDB_394_Constictic acid 433.0771 434.0844 None 0.139 0.792
LDB_8_Leprapinic acid 383.1131 384.1204 None 0.138 0.789
LDB_76_Nephrosteranic acid 329.2328 330.2401 None 0.115 0.501
LDB_292_Lobaric acid 487.1968 488.2041 None 0.111 0.587
LDB_398_Secalonic acid A 637.1557 638.1630 None 0.105 0.589
LDB_228_Stictic acid 417.0822 418.0895 None 0.104 0.793
LDB_814_Psoromic acid 389.0794 390.0866 None 0.087 0.547
LDB_333_Constictic acid 433.0771 434.0844 None 0.072 0.792

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.