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: 22 spectra, 22 molecules, 7 classes: 54.5% Paraconic acids, 22.7% Depsidones, 4.5% Diphenylethers, 4.5% Polyols Monosaccharides Carbohydrates, 4.5% Dibenzofuranes, 4.5% Aliphatic and Cycloaliphatic Compounds, 4.5% Quinones

Short Annotation: 22 spectra, 22 molecules, 7 classes: 54.5% Paraconic acids, 22.7% Depsidones, 4.5% Diphenylethers, 4.5% Polyols Monosaccharides Carbohydrates, 4.5% Dibenzofuranes, 4.5% Aliphatic and Cycloaliphatic Compounds, 4.5% 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 0.9787303213133357. 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_35.0350 0.233
loss_81.0450 0.139
loss_53.0450 0.118
loss_17.0250 0.092
loss_99.0550 0.086
fragment_327.0450 0.044
  • Cc1cc2C(=O)OC(O)c2c2Oc3cc(O)cc(C)c3C(=O)Oc12 (1)
loss_63.0350 0.035
loss_197.1650 0.022
loss_127.0850 0.021
loss_137.0650 0.018
loss_183.1450 0.014
fragment_355.0450 0.014
  • Cc1cc(O)c(C=O)c2Oc3c4COC(=O)c4c(O)c(C)c3OC(=O)c12 (1)
loss_137.0750 0.013
fragment_311.0550 0.013
  • Cc1ccc(C=O)c(c1)Oc1cc(C)c(O)c2C(=O)OC(O)c12 (1)
  • COc1cc(C)c2C(=O)Oc3c(cccc3Oc2c1C=O)CO (1)
loss_62.0050 0.012
  • O.O=CO (1)
loss_74.0350 0.011
fragment_299.0250 0.010
fragment_57.0750 0.009
  • CCCC (2)
  • CC(C)C (1)
loss_169.1350 0.008
loss_128.0150 0.007
  • O=C1OC(O)cc1cO (1)
fragment_245.0450 0.007
  • Ccc1cOc2c(C=O)c(O)cc(C)c2C(=O)O1 (1)
loss_156.0050 0.006
  • O=C1OC(O)c(cO)c1cO (1)
fragment_217.0450 0.006
  • CccOC(=O)c1cc(C=O)c(O)cc1C (1)
loss_158.0250 0.004
  • O=C1OC(O)c(cO)c1cO (1)
loss_71.0550 0.004
loss_48.0250 0.004
  • C=O.O (1)
fragment_243.0350 0.003
loss_130.0250 0.003
fragment_327.2550 0.003
  • CCCCCCCCCCCCCC1OC(=O)C(C)C1C(=O)O (1)
  • CC1C(=O)OC(CCCCCCCCCC(C)(C)C)C1C(=O)O (1)
fragment_301.0750 0.003
  • Cc1cc(O)c(C=O)c2Oc3ccc(O)c(C)c3OC(=O)c12 (1)
loss_71.9850 0.003
  • O=COCO (1)
loss_104.0150 0.002
  • C=O.O=COCO (1)
loss_69.2150 0.002
fragment_275.0650 0.002
fragment_187.0450 0.002
loss_186.0150 0.002
fragment_215.0350 0.002
  • CccOC(=O)c1cc(C=O)c(O)cc1C (1)
fragment_189.0550 0.002
loss_184.0050 0.002

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 22 100 100 0
Organooxygen compound 21 95.5 95.7 0.3
Carbonyl group 12 54.5 20 34.5
Alcohol 11 50 15.8 34.2
Oxacycle 6 27.3 18.7 8.6
Organoheterocyclic compound 5 22.7 15.0 7.7
Secondary alcohol 3 13.6 7.7 6.0
Aliphatic homopolycyclic compound 2 9.1 0.8 8.3
Oxane 2 9.1 2.7 6.4
Polyol 2 9.1 3.0 6.1
Carboxylic acid ester 1 4.5 3.5 1.1
Benzenoid 1 4.5 22.0 17.5
Primary alcohol 1 4.5 0.9 3.6
O-glycosyl compound 1 4.5 1.3 3.2
Acetal 1 4.5 1.7 2.8
Glycosyl compound 1 4.5 1.5 3.1

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_510_Haemoventosine 631.1064 630.0991 None 1.000 0.044
LDB_503_Norstictic acid 373.0560 372.0487 None 0.755 0.158
LDB_226_Nephromopsic acid 344.2801 343.2728 None 0.405 0.782
LDB_129_Roccellaric acid 344.2801 343.2728 None 0.390 0.772
LDB_400_Nephrosteranic acid 316.2488 315.2415 None 0.382 0.767
LDB_146_Neodihydroprotolichesterinic acid 344.2801 343.2728 None 0.381 0.782
LDB_143_Constictic acid 420.0931 419.0858 None 0.308 0.527
LDB_259_allo-Protolichesterinic acid 342.2644 341.2571 None 0.273 0.668
LDB_165_Porphyrilic acid 332.0770 331.0697 None 0.175 0.449
LDB_222_Lobaric acid 474.2128 473.2055 None 0.160 0.305
LDB_421_Lobariolcarboxylic acid (Lobarin) 492.2234 491.2161 None 0.145 0.444
LDB_171_Dihydropertusaric 386.2906 385.2833 None 0.144 0.557
LDB_439_Murolic acid 386.2906 385.2833 None 0.121 0.475
LDB_231_Dihydromuronic acid 386.2906 385.2833 None 0.118 0.522
LDB_348_Alpha-Alectoronic acid 530.2390 529.2317 None 0.118 0.328
LDB_459_Alpha-collatolic acid 544.2547 543.2474 None 0.116 0.343
LDB_150_Isomurolic acid 386.2906 385.2833 None 0.112 0.440
LDB_331_D-Mannitol 200.1134 199.1061 None 0.106 0.407
LDB_168_Lichesterinic acid 342.2644 341.2571 None 0.082 0.423
LDB_639_allo-Pertusaric acid 384.2750 383.2677 None 0.068 0.326
LDB_264_Isomuronic acid 384.2750 383.2677 None 0.066 0.301
LDB_12_Aspicilin 346.2593 345.2520 None 0.061 0.260

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.