Mass2Motif: motif_54

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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: 12 spectra, 8 molecules, 6 classes: 25.0% N-Containing Compounds, 25.0% Chromanes and Chromones, 12.5% Mycosporines, 12.5% Paraconic acids, 12.5% Quinones, 12.5% Pulvinic Acid Derivatives

Short Annotation: 12 spectra, 8 molecules, 6 classes: 25.0% N-Containing Compounds, 25.0% Chromanes and Chromones, 12.5% Mycosporines, 12.5% Paraconic acids, 12.5% Quinones, 12.5% Pulvinic Acid Derivatives

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 0.9601318809128232. 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_258.1150 0.127
  • CCCCC(=O)OCC(Cc1ccccc1)NC=O (1)
loss_144.0450 0.089
  • CC(=CC(=O)O)CC(=O)O (3)
fragment_219.0650 0.041
  • COc1cc2oc(C)cc(=O)c2c(O)c1C (3)
  • Cc1cc(=O)c2c(O)c(C)c(O)c(C)c2o1 (1)
fragment_271.0350 0.033
loss_187.0750 0.033
loss_189.1150 0.033
fragment_116.0750 0.033
loss_44.0150 0.033
fragment_223.0750 0.033
fragment_495.2250 0.033
fragment_279.0650 0.029
  • ccc(cc)C(C=O)=C1OC(=O)C(=C1O)c1ccccc1 (1)
loss_160.1250 0.029
loss_68.0450 0.020
loss_53.0350 0.018
fragment_250.1150 0.018
fragment_260.1050 0.018
fragment_235.1150 0.015
fragment_297.0050 0.015
loss_18.0450 0.015
loss_85.0650 0.015
fragment_218.0950 0.015
fragment_188.0950 0.014
loss_115.0550 0.014
fragment_238.1250 0.013
  • CC(Cc1ccccc1)NC(=O)c1ccccc1 (2)
loss_102.0250 0.012
fragment_213.0250 0.012
fragment_176.0650 0.012
loss_127.0850 0.012
fragment_190.1250 0.011
  • CC(C)C(C)NC(=O)c1ccccc1 (1)
fragment_105.0350 0.010
  • O=Cc1ccccc1 (4)
fragment_132.1050 0.010
  • CC(C)CC(N)C(=O)O (1)
loss_188.1150 0.009
fragment_251.0750 0.009
loss_174.0550 0.009
  • CC(=CC(=O)O)CC(=O)O.CO (1)
loss_74.0250 0.007
fragment_241.0250 0.007
loss_65.0250 0.007
fragment_241.0450 0.006
loss_151.0650 0.006
fragment_152.0850 0.006
loss_46.0250 0.006
fragment_269.0250 0.006
loss_163.1050 0.005
fragment_140.0550 0.005
fragment_138.0650 0.005
loss_165.0950 0.005
loss_163.9150 0.004
fragment_151.1350 0.004
loss_193.0850 0.004
fragment_110.0650 0.004
fragment_285.1550 0.004
loss_17.9950 0.004
loss_118.0050 0.003
fragment_197.0450 0.003
loss_122.0650 0.003
fragment_189.0550 0.003
  • Cc1cc(=O)c2c(O)c(C)ccc2o1 (2)
loss_131.9450 0.002
fragment_183.1050 0.002
fragment_258.1350 0.002
  • CC(C)CC(NCc1ccccc1)C(=O)OCCN (1)
fragment_258.2750 0.002
fragment_91.9650 0.001
fragment_121.0250 0.001
  • COc1cccc(O)c1 (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 12 100 100 0
Organooxygen compound 10 83.3 95.7 12.4
Organonitrogen compound 6 50 18.9 31.1
Organic nitrogen compound 5 41.7 18.5 23.1
Organopnictogen compound 2 16.7 14.1 2.6
Azacycle 1 8.3 9.1 0.8
Benzenoid 1 8.3 22.0 13.7
1-hydroxy-2-unsubstituted benzenoid 1 8.3 3.5 4.8
1-hydroxy-4-unsubstituted benzenoid 1 8.3 1.7 6.6
Carbonyl group 1 8.3 20 11.7

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_93_Mycosporine glutaminol 303.1538 302.1465 None 1.000 0.287
LDB_95_Parietinic acid 315.0491 314.0418 None 1.000 0.166
LDB_511_Arthonin 447.2260 446.2187 None 1.000 0.192
LDB_176_Lepraric acid 363.1080 362.1007 None 0.928 0.149
LDB_584_Norepanorin 439.1869 438.1796 None 0.882 0.125
LDB_314_Hypothallin 967.4622 966.4549 None 0.859 0.186
LDB_597_Hypothallin 495.2260 494.2187 None 0.760 0.152
LDB_238_Hypothallin 495.2260 494.2187 None 0.556 0.150
LDB_271_Lepraric acid 385.0899 384.0826 None 0.516 0.133
LDB_214_Muronic acid 399.2747 398.2674 None 0.079 0.096
LDB_650_Galapagin 425.1448 424.1375 None 0.066 0.034
LDB_709_Lepraric acid 747.1901 746.1828 None 0.059 0.132

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.