Mass2Motif: motif_69

Return to experiment 200421_LDB_POS_04

Mass2Motif Annotation

The following are the full annotation and the short annotation (used for network visualisation) assigned to this Mass2Motif.

Annotation: 6 spectra, 4 molecules, 4 classes: 25.0% Mycosporines, 25.0% Chromanes and Chromones, 25.0% Depsides (Didepsides), 25.0% Quinones

Short Annotation: 6 spectra, 4 molecules, 4 classes: 25.0% Mycosporines, 25.0% Chromanes and Chromones, 25.0% Depsides (Didepsides), 25.0% 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 0.9542781189074587. 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_216.1050 0.084
loss_46.0250 0.078
fragment_241.0450 0.075
fragment_301.0850 0.039
fragment_319.0450 0.039
loss_32.0350 0.039
loss_110.0550 0.026
  • O.O.OCCCO (2)
fragment_263.0450 0.025
loss_88.0250 0.025
fragment_194.0850 0.025
  • CC(C)NC1=CC(=O)CC(O)(CO)C1 (2)
loss_68.0450 0.025
  • CO.O.O (2)
loss_78.0350 0.021
loss_60.0350 0.021
fragment_291.0450 0.021
fragment_152.0750 0.019
  • COC1C(=O)CC(C)CC=1N (1)
loss_76.0250 0.018
fragment_275.0450 0.018
fragment_333.0550 0.017
fragment_180.0650 0.016
loss_82.0650 0.016
fragment_273.0350 0.015
loss_152.0650 0.012
  • CO.CO.O.OCCCO (1)
fragment_170.0850 0.012
  • COC1C(=O)CC(C)(O)CC=1N (1)
loss_92.0450 0.012
  • O.OCCCO (1)
fragment_244.1150 0.011
  • COC1C(=O)CC(CO)CC=1NC(CO)CO (1)
fragment_385.0950 0.011
fragment_138.0550 0.011
loss_124.0750 0.011
loss_106.0350 0.011
fragment_245.0350 0.011
fragment_244.1250 0.010
fragment_126.0550 0.009
loss_136.0750 0.009
fragment_220.0350 0.009
loss_131.0450 0.009
fragment_110.0650 0.009
  • NC1=CC(=O)CCC1 (1)
loss_130.0350 0.009
fragment_221.0350 0.009
fragment_125.0450 0.008
loss_137.0750 0.008
fragment_277.0850 0.008
fragment_152.0650 0.006
  • COC1C(=O)CC(C)CC=1N (1)
fragment_184.0950 0.006
fragment_188.0950 0.006
  • COC1C(=O)CC(O)(CO)CC=1N (1)
loss_74.0350 0.006
  • OCCCO (1)
fragment_80.0550 0.005
loss_182.0750 0.005
fragment_259.0750 0.005
loss_166.0250 0.004
loss_122.0450 0.004
  • NC(CO)CO.O.O (1)
fragment_140.0850 0.004
  • COC1=CCC(C)CC1=O (1)
fragment_116.0750 0.004
  • C=CNC(CO)CO (1)
loss_146.0550 0.004
  • CC(O)(CO)CC=O.CO (1)
fragment_110.0550 0.004
fragment_337.0950 0.002
fragment_137.0150 0.002
fragment_301.1150 0.002
fragment_319.0950 0.002
fragment_603.1450 0.002
fragment_226.2050 0.001
fragment_214.8350 0.001
fragment_72.7050 0.001
fragment_445.0950 0.001
loss_94.1050 0.001
fragment_323.9650 0.001
fragment_74.3450 0.001
fragment_53.5250 0.001
fragment_485.3050 0.001
loss_53.9050 0.001
fragment_56.2550 0.001
fragment_138.2750 0.001
fragment_140.2950 0.001
fragment_57.4750 0.001
loss_20.4550 0.001
fragment_518.7550 0.001
fragment_231.2450 0.001
fragment_374.7850 0.001
loss_164.4250 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 6 100 100 0
Organooxygen compound 4 66.7 95.7 29.0
Organic nitrogen compound 3 50 18.5 31.5
Organonitrogen compound 3 50 18.9 31.1
Heteroaromatic compound 2 33.3 5.4 28.0
Azacycle 2 33.3 9.1 24.2
Organopnictogen compound 2 33.3 14.1 19.2
Carbonyl group 1 16.7 20 3.3
Amine 1 16.7 1.3 15.3
Alcohol 1 16.7 15.8 0.8
Oxacycle 1 16.7 18.7 2.0
Benzenoid 1 16.7 22.0 5.3

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_326_Confluentic acid 539.2047 538.1974 None 1.000 0.080
LDB_521_Mycosporine serinol 262.1291 261.1218 None 0.963 0.412
LDB_5_Haemoventosine 351.0716 350.0643 None 0.949 0.317
LDB_96_Mycosporine serinol 262.1279 261.1206 None 0.946 0.324
LDB_709_Lepraric acid 747.1901 746.1828 None 0.941 0.088
LDB_271_Lepraric acid 385.0899 384.0826 None 0.484 0.073

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.