Mass2Motif: motif_63

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, 3 molecules, 3 classes: 33.3% Terpenoids : Triterpenes, 33.3% Xanthones and bis-Xanthones, 33.3% Depsides (Didepsides)

Short Annotation: 6 spectra, 3 molecules, 3 classes: 33.3% Terpenoids : Triterpenes, 33.3% Xanthones and bis-Xanthones, 33.3% Depsides (Didepsides)

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 0.9168361895281287. 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_397.1250 0.205
fragment_325.9750 0.133
  • Cc1cc(O)cc2oc3c(Cl)c(O)c(Cl)c(O)c3c(=O)c12 (2)
fragment_193.0850 0.046
  • COc1cc(C)c(C=O)c(OC)c1C (2)
fragment_123.1150 0.040
  • CC1CCCC(C)(C)C1 (1)
fragment_379.1150 0.036
loss_36.0250 0.033
fragment_407.3650 0.030
fragment_177.1650 0.027
  • CCC1C(C)CCC2CCCC21C (1)
fragment_296.9750 0.025
  • O=c1c2cccc(Cl)c2oc2c(Cl)c(O)cc(O)c12 (2)
fragment_163.1450 0.025
  • CC1CCC2CCCC2(C)C1C (1)
loss_174.1650 0.021
  • CC1CCCC(C)(C)C1C.O.O (1)
fragment_269.2250 0.021
  • CC(C)C1CCC2(C)C1CCC1(C)C2CCCC1(C)C (1)
fragment_149.1350 0.020
  • CCC1C(C)CCC1C(C)C (1)
fragment_181.1550 0.019
  • CCC1C(CCC1(C)C)C(C)(C)O (1)
loss_76.0550 0.018
  • CC(C)O.O (1)
fragment_367.3350 0.018
  • CC1(C)CCCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC3CCC21C (1)
fragment_324.9650 0.013
  • Cc1cc(O)cc2oc3c(Cl)c(O)c(Cl)c(O)c3c(=O)c12 (1)
fragment_325.2950 0.013
loss_35.6550 0.013
loss_156.1550 0.011
  • CC1CCC(C1C)C(C)(C)O (1)
fragment_203.1850 0.011
  • CC(C)C1CCC2(C)C(C)C(C)CCC12 (1)
fragment_287.2350 0.011
  • CC1(C)CCCC2(C)C1CC(=O)C1(C)C2CCCC1(C)C (1)
fragment_59.0550 0.011
fragment_286.9350 0.009
loss_74.0050 0.009
fragment_286.9450 0.009
loss_73.9950 0.009
fragment_271.2450 0.006
  • CC1(C)CCCC2(C)C1CCC1(C)C2CCCC1(C)C (1)
loss_172.1450 0.006
  • CC1CCC(C1C)C(C)(C)O.O (1)
fragment_297.9850 0.006
  • Oc1ccc2cc3c(O)c(Cl)c(O)c(Cl)c3oc2c1 (1)
fragment_307.3050 0.005
loss_53.6350 0.005
fragment_187.0350 0.005
fragment_268.9850 0.004
loss_58.0450 0.004
  • CC(C)O (1)
fragment_385.3450 0.004
  • CC1(C)CCCC2(C)C1CC(=O)C1(C)C2CCC2C3(C)CCCC3CCC21C (1)
loss_80.9750 0.003
  • C.Cl.O.O (1)
fragment_268.9750 0.003
  • cc(C)c1coc2c(Cl)c(O)c(Cl)cc2c1=O (1)
fragment_279.9650 0.003
  • O=c1c2cccc(Cl)c2oc2c(Cl)c(O)ccc12 (1)
fragment_415.1350 0.002
loss_70.6650 0.002
fragment_372.7250 0.002
fragment_251.9750 0.002
fragment_234.0050 0.002
  • ccc1coc2c(Cl)c(O)cc(C)c2c1=O (1)
fragment_233.9750 0.001
loss_155.9350 0.001
  • O.O.Oc(cCl)cCl (1)
fragment_205.0050 0.001
  • cc1coc2c(Cl)ccc(C)c2c1=O (1)
loss_126.9650 0.001
fragment_222.9750 0.001
loss_171.9350 0.001
fragment_160.0550 0.001
  • Cc1cccc2occc(=O)c12 (1)
fragment_195.9850 0.001
fragment_397.3250 0.001
fragment_109.1450 0.001
loss_147.9250 0.001
fragment_213.0250 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 6 100 95.7 4.3
Azacycle 1 16.7 9.1 7.5
Organic nitrogen compound 1 16.7 18.5 1.9
Organopnictogen compound 1 16.7 14.1 2.6
Organonitrogen compound 1 16.7 18.9 2.3

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_255_Diffractaic acid 771.2629 770.2556 None 1.000 0.294
LDB_671_Diffractaic acid 771.2629 770.2556 None 0.996 0.295
LDB_39_Arthothelin 360.9423 359.9350 None 0.648 0.228
LDB_182_Diffractaic acid 438.1529 437.1456 None 0.593 0.294
LDB_660_Arthothelin 360.9437 359.9364 None 0.559 0.210
LDB_245_22-hydroxy-7-hopanone 443.3889 442.3816 None 0.542 0.322

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.