Mass2Motif: motif_58

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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: 37 spectra, 10 molecules, 3 classes: 50.0% Quinones, 30.0% Depsidones, 20.0% Dibenzofuranes

Short Annotation: 37 spectra, 10 molecules, 3 classes: 50.0% Quinones, 30.0% Depsidones, 20.0% Dibenzofuranes

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 0.9257413317088854. 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_269.0450 0.412
  • Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 (5)
  • Cc1cc(O)c2c(c1)oc1cc(O)c3C(=O)OCc3c12 (4)
  • Cc1cc(O)cc(c1)Oc1ccc2COC(=O)c2c1O (4)
  • Cc1cc(O)cc2Oc3cccc(CO)c3OC(=O)c12 (4)
  • CC(=O)c1c(O)cc(cc1O)C(=O)c1cccc(O)c1 (2)
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  • COc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 (2)
  • Cc1cc(O)cc2oc3cc(O)c4c(c3c12)COC4=O (2)
  • Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O (1)
fragment_225.0550 0.120
  • Cc1cccc(c1)C(=O)c1cc(O)cc(O)c1 (5)
  • Cc1cccc2Oc3ccccc3OC(=O)c12 (5)
  • Cc1cc(O)c2c(c1)oc1cc(O)cc(C)c12 (4)
  • Cc1cc(O)cc2oc3cc(O)cc(C)c3c12 (2)
  • Cc1cc(O)cc(c1)C(=O)c1cccc(O)c1 (1)
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fragment_313.0350 0.092
  • Cc1cc(O)c(C=O)c2Oc3ccc(O)c(CO)c3OC(=O)c12 (3)
  • Cc1cc(O)cc2c1C(=O)Oc1cc3c(c(O)c1O2)C(=O)OC3 (3)
  • Cc1cc(O)c2c(oc3cc(O)c4c(c32)COC4=O)c1C(=O)O (2)
  • Cc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)cc(O)cc1C2=O (2)
  • CC(=O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O (1)
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  • COc1cc(O)c2c(c1)C(=O)c1cc(C(=O)O)cc(O)c1C2=O (1)
loss_115.9750 0.051
  • O.O.O=C(O)ccO (3)
  • COC=O.O.O=CO (2)
fragment_197.0650 0.039
  • Cccc1cC(=O)c2ccccc2C1=O (5)
  • Cc1ccc2c(c1)oc1cc(O)ccc12 (4)
  • Cc1cc(O)cc2oc3ccccc3c12 (2)
fragment_241.0550 0.032
  • Cc1cc(O)cc(c1)C(=O)c1cc(O)cc(O)c1 (5)
  • Cc1cccc2Oc3c(O)cccc3OC(=O)c12 (3)
  • Oc1cc(O)c2Cc3c(O)cc(O)cc3Cc2c1 (1)
  • Cc1cc(O)cc2oc3cc(O)cc(CO)c3c12 (1)
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fragment_270.0450 0.020
fragment_271.0650 0.015
fragment_401.0850 0.013
  • C=CC(=O)OCc1c(O)c(Oc2cc(C)cc(O)c2C=O)c(C)c(C(=O)O)c1O (1)
fragment_253.0550 0.013
fragment_270.0550 0.011
loss_148.0050 0.009
fragment_291.0250 0.008
fragment_213.0550 0.007
  • Cccc1cOc2cccc(C)c2C(=O)O1 (4)
loss_130.9950 0.006
loss_191.9950 0.005
fragment_325.0750 0.005
  • Cc1cc(C=O)c(C)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc12 (1)
fragment_182.0350 0.005
  • cc1cC(=O)c2ccc(C)cc2C1=O (1)
fragment_270.0650 0.004
fragment_369.0650 0.003
  • Cc1cc(O)c(C=O)c2Oc3c(C)c(C=O)cc(COC=O)c3OC(=O)c12 (1)
fragment_271.0750 0.003
fragment_471.1150 0.003
  • Cc1cc(O)c2C(O)=CC3(CC4C5C(=O)c6cc(C)cc(O)c6C(O)=C5C(=O)C3C4O)C(=O)c2c1 (2)
loss_143.9650 0.003
loss_106.0250 0.003
fragment_541.1150 0.003
  • Cc1cc(O)c2c(c1)C(=O)C13C(=C2O)C(=O)C2C(O)C1C1C(O)C3C(=O)C3=C(O)c4c(O)cc(C)cc4C(=O)C321 (1)
loss_70.0050 0.003
  • O=CCCO (1)
fragment_435.0950 0.002
fragment_253.0450 0.002
fragment_269.2150 0.002
fragment_453.1050 0.002
loss_88.0150 0.002
  • O.O=CCCO (1)
fragment_254.0550 0.002
fragment_169.0650 0.002
loss_159.9650 0.002
fragment_357.0950 0.002
fragment_181.0650 0.002
fragment_198.0650 0.002
fragment_269.1150 0.002
loss_103.0350 0.002
fragment_163.0050 0.002
  • O=C1OCc2ccc(O)c(O)c21 (3)
fragment_293.0450 0.001
  • Cc1ccc(C)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc12 (1)
fragment_201.0550 0.001
fragment_182.0450 0.001
loss_116.9750 0.001
fragment_310.0450 0.001
  • Cc1cc(O)c(C)c2OC(=O)c3c(C)cc(O)c(C=O)c3Oc12 (1)
fragment_438.0850 0.001
loss_180.0250 0.001
fragment_337.0350 0.001
  • Cc1cc(C(=O)O)c(C)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc12 (1)
loss_130.9850 0.001
fragment_210.0350 0.001
  • Cccc1cC(=O)c2c(O)cccc2C1=O (3)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 37 100 100 0
Organooxygen compound 36 97.3 91.8 5.5
Benzenoid 15 40.5 27.2 13.3
Aromatic heteropolycyclic compound 9 24.3 15.4 8.9
Organic nitrogen compound 5 13.5 31.7 18.2
Organonitrogen compound 4 10.8 30.9 20.1
Alcohol 4 10.8 12.0 1.2
Organoheterocyclic compound 4 10.8 14.6 3.8
Oxacycle 4 10.8 13.8 3.0
Carbonyl group 3 8.1 20.5 12.4
Heteroaromatic compound 3 8.1 5.3 2.8
Organopnictogen compound 2 5.4 24.8 19.3
1-hydroxy-2-unsubstituted benzenoid 2 5.4 2.5 3.0
Secondary alcohol 2 5.4 6.1 0.7
Azacycle 1 2.7 14.0 11.3
Primary alcohol 1 2.7 0.5 2.2
Oxane 1 2.7 1.5 1.2
O-glycosyl compound 1 2.7 0.9 1.8
Polyol 1 2.7 1.5 1.2
Acetal 1 2.7 1.1 1.6
Glycosyl compound 1 2.7 0.6 2.1

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_465_Rugulosin 541.1135 542.1208 None 1.000 0.612
LDB_342_Porphyrilic acid 649.0594 650.0667 None 1.000 0.663
LDB_73_Porphyrilic acid 627.0775 628.0848 None 1.000 0.664
LDB_542_Rugulosin 563.0954 564.1027 None 1.000 0.588
LDB_183_Endocrocin 627.0775 628.0848 None 1.000 0.696
LDB_53_Rugulosin 563.0954 564.1027 None 1.000 0.581
LDB_140_Rugulosin 1083.2347 1084.2420 None 1.000 0.643
LDB_134_Strepsilin 539.0978 540.1051 None 1.000 0.605
LDB_159_Rugulosin 541.1135 542.1208 None 1.000 0.643
LDB_206_Emodin 539.0978 540.1051 None 1.000 0.570
LDB_93_Endocrocin 649.0594 650.0667 None 0.997 0.704
LDB_257_Variolaric acid 627.0775 628.0848 None 0.992 0.707
LDB_588_Variolaric acid 627.0775 628.0848 None 0.971 0.672
LDB_75_Haematommone 627.0775 628.0848 None 0.963 0.503
LDB_585_Fumarprotocetraric acid 517.0618 518.0691 None 0.961 0.095
LDB_706_Rugulosin 541.0985 542.1058 None 0.950 0.598
LDB_11_Strepsilin 539.0978 540.1051 None 0.863 0.529
LDB_409_Porphyrilic acid 313.0348 314.0421 None 0.703 0.636
LDB_54_Variolaric acid 345.0610 346.0683 None 0.625 0.715
LDB_684_Endocrocin 313.0333 314.0406 None 0.566 0.675
LDB_70_Rugulosin 1105.2167 1106.2239 None 0.561 0.513
LDB_309_Porphyrilic acid 313.0348 314.0421 None 0.560 0.628
LDB_112_Endocrocin 313.0348 314.0421 None 0.487 0.652
LDB_489_Variolaric acid 313.0348 314.0421 None 0.478 0.596
LDB_373_Endocrocin 313.0348 314.0421 None 0.465 0.577
LDB_331_Strepsilin 305.0217 306.0290 None 0.450 0.603
LDB_310_Variolaric acid 313.0348 314.0421 None 0.396 0.569
LDB_755_Porphyrilic acid 313.0299 314.0372 None 0.368 0.548
LDB_184_Parietinic acid 627.0775 628.0848 None 0.290 0.503
LDB_612_Variolaric acid 313.0324 314.0397 None 0.197 0.501
LDB_199_Salazinic acid 797.0602 798.0675 None 0.192 0.627
LDB_195_Salazinic acid 775.0783 776.0856 None 0.191 0.627
LDB_98_Haematommone 313.0348 314.0421 None 0.188 0.444
LDB_494_Salazinic acid 387.0352 388.0425 None 0.114 0.529
LDB_169_Salazinic acid 387.0352 388.0425 None 0.097 0.605
LDB_553_Parietinic acid 313.0348 314.0421 None 0.097 0.412
LDB_811_Salazinic acid 387.0283 388.0355 None 0.082 0.543

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.