Mass2Motif: motif_35

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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: 16 spectra, 8 molecules, 5 classes: 25.0% Quinones, 25.0% Pulvinic Acid Derivatives, 25.0% Cleavage Products of Depsides and Depsidones, 12.5% Depsides (Didepsides), 12.5% Xanthones and bis-Xanthones

Short Annotation: 16 spectra, 8 molecules, 5 classes: 25.0% Quinones, 25.0% Pulvinic Acid Derivatives, 25.0% Cleavage Products of Depsides and Depsidones, 12.5% Depsides (Didepsides), 12.5% 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 0.9481476435903533. 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_71.9850 0.196
  • COC=O.O (3)
  • C=O.O=CO (1)
  • CO.O=CO (1)
fragment_233.0550 0.088
fragment_233.0650 0.066
loss_118.0250 0.066
loss_42.0150 0.044
fragment_279.1050 0.033
  • COc1ccccc1C=CC(O)=C(C=O)c1ccccc1 (3)
fragment_132.0250 0.027
  • O=C(O)Cc1ccccc1 (2)
loss_87.0050 0.024
  • C=O.COC=O (3)
fragment_595.1450 0.022
  • CCC(O)C1(C=C(O)c2c(ccc(-c3ccc4OC5(C(=O)OC)C(C(=O)CC(C)C5O)=C(O)c4c3O)c2O)O1)C(=O)OC (1)
loss_166.0250 0.022
  • Cc1cc(O)cc(O)c1C(=O)O (1)
fragment_117.0350 0.020
  • OC=Cc1ccccc1 (1)
fragment_205.0650 0.019
fragment_191.0350 0.013
  • COC(=O)C(=CO)c1ccccc1O (2)
fragment_116.9850 0.012
fragment_264.0850 0.012
  • COc1ccccc1C=C(O)C(O)=Cc1ccccc1 (1)
fragment_193.0650 0.010
loss_70.9750 0.010
fragment_280.1050 0.010
fragment_292.0750 0.010
  • COc1ccccc1C=C1OC(=O)C(=C1O)c1ccccc1 (2)
fragment_234.0650 0.010
fragment_264.0750 0.010
  • COc1ccccc1C=C(O)C(O)=Cc1ccccc1 (2)
loss_160.0450 0.010
fragment_291.0650 0.009
  • O=CC(=C1OC(=O)C(=C1O)c1ccccc1)c1ccccc1 (1)
loss_60.0150 0.009
fragment_577.1350 0.009
  • CC1CC(=O)C2=C(O)c3c(ccc(-c4ccc5OC6(C=O)C(C(=O)CC(C)C6O)=C(O)c5c4O)c3O)OC2(C=O)C1O (1)
loss_60.0250 0.009
  • CO.CO (1)
loss_160.0550 0.007
  • C.O=CC(=CO)c1ccccc1 (1)
fragment_578.1350 0.007
loss_59.0250 0.007
loss_88.0150 0.007
  • CO.COC=O (1)
fragment_125.0450 0.007
loss_158.0250 0.007
loss_86.0050 0.007
loss_146.0250 0.006
fragment_101.0350 0.006
  • C=Cc1ccccc1 (1)
fragment_725.1650 0.006
loss_99.9750 0.005
  • O.O.ccC(=O)O (1)
loss_117.0150 0.005
loss_180.0050 0.005
loss_146.0150 0.005
loss_99.9850 0.005
fragment_265.0850 0.005
fragment_231.0850 0.004
  • COc1ccccc1C=CC=Cc1ccccc1 (1)
loss_158.0150 0.004
loss_70.9850 0.004
fragment_191.0450 0.004
loss_179.9950 0.004
fragment_125.0550 0.004
fragment_177.0750 0.004
fragment_133.0250 0.004
  • Cc1ccc(C=O)c(O)c1 (1)
fragment_633.0850 0.003
fragment_183.0250 0.003
  • Cc1cc(O)c(O)c(O)c1C(=O)O (1)
loss_88.0050 0.003
fragment_263.0850 0.003
fragment_123.1350 0.003
fragment_726.1650 0.003
fragment_147.0450 0.003
  • O=CC(=CO)c1ccccc1 (1)
fragment_177.1050 0.003
loss_127.9350 0.003
loss_127.9750 0.002
loss_165.4350 0.002
fragment_167.6250 0.002
fragment_91.9850 0.002
fragment_551.1550 0.002
  • COC(=O)C12Oc3ccc(-c4cccc(C(O)=CC(=O)CC(C)CO)c4O)c(O)c3C(O)=C1C(=O)CC(C)C2O (1)
loss_174.0150 0.002
fragment_367.0850 0.002
fragment_233.1650 0.001
loss_71.8750 0.001
fragment_305.0850 0.001
fragment_118.0450 0.001
fragment_634.0850 0.001
fragment_118.0350 0.001
loss_167.4250 0.001
fragment_165.6350 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 16 100 100 0
Organooxygen compound 16 100 91.8 8.2
Benzenoid 5 31.3 27.2 4.0
Organic nitrogen compound 3 18.8 31.7 13.0
Organopnictogen compound 3 18.8 24.8 6.0
Organonitrogen compound 3 18.8 30.9 12.1
Azacycle 2 12.5 14.0 1.5
Organoheterocyclic compound 2 12.5 14.6 2.1
Aromatic heteropolycyclic compound 1 6.3 15.4 9.2
Alcohol 1 6.3 12.0 5.8
Carbonyl group 1 6.3 20.5 14.2

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_578_Calycin 305.0450 306.0523 None 1.000 0.374
LDB_213_Calycin 305.0450 306.0523 None 1.000 0.314
LDB_728_Calycin 305.0450 306.0522 None 0.995 0.334
LDB_802_Leprapinic acid 351.0841 352.0914 None 0.993 0.555
LDB_387_Leprapinic acid 351.0869 352.0942 None 0.979 0.586
LDB_328_Leprapinic acid 351.0869 352.0942 None 0.892 0.505
LDB_732_Secalonic acid D 637.1613 638.1686 None 0.837 0.109
LDB_604_Diploschistesic acid 333.0627 334.0700 None 0.583 0.035
LDB_384_Calycin 633.0798 634.0870 None 0.436 0.088
LDB_231_Haematommic acid 195.0293 196.0366 None 0.236 0.196
LDB_614_Divarinol 151.0763 152.0836 None 0.228 0.044
LDB_349_Haematommic acid 177.0188 178.0261 None 0.161 0.196
LDB_316_Emodic acid 299.0192 300.0265 None 0.087 0.192
LDB_529_Haemoventosine 303.0505 304.0578 None 0.087 0.230
LDB_378_Haematommic acid 177.0188 178.0261 None 0.080 0.196
LDB_450_Emodic acid 299.0192 300.0265 None 0.066 0.197

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.