Mass2Motif: motif_94

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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: 59 spectra, 30 molecules, 6 classes: 43.3% Depsidones, 30.0% Paraconic acids, 10.0% Quinones, 6.7% Dibenzofuranes, 6.7% Acids, 3.3% Cleavage Products of Depsides and Depsidones

Short Annotation: Loss of two CO2 molecules

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 0.9728420800060467. 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_87.9750 0.748
  • O=CO.O=CO (26)
  • C=O.O.O=CO (4)
  • COC=O.O.O (2)
  • O.O=COCO (1)
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loss_86.9650 0.075
fragment_278.2650 0.021
fragment_253.0950 0.014
loss_45.9550 0.014
fragment_197.0650 0.011
  • Cccc1cC(=O)c2ccccc2C1=O (3)
  • Cc1ccc2c(c1)oc1cc(O)ccc12 (2)
  • Cc1cc(O)cc2oc3ccccc3c12 (1)
loss_115.9750 0.010
  • O.O.O=C(O)ccO (4)
  • COC=O.O.O=CO (2)
fragment_183.0450 0.009
  • cc1cC(=O)c2ccc(C)cc2C1=O (1)
fragment_322.2550 0.009
  • C=CC(CCCCCCCCCCCCCCC(C)=O)C(=O)O (1)
fragment_255.0550 0.008
loss_73.0150 0.008
fragment_226.0350 0.008
fragment_638.1450 0.007
loss_101.9850 0.007
loss_116.0050 0.007
loss_99.9950 0.007
fragment_91.9750 0.004
fragment_731.4750 0.002
fragment_753.4650 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 59 100 100 0
Organooxygen compound 57 96.6 91.8 4.8
Organic nitrogen compound 21 35.6 31.7 3.9
Organonitrogen compound 16 27.1 30.9 3.8
Benzenoid 16 27.1 27.2 0.1
Organopnictogen compound 15 25.4 24.8 0.7
Carbonyl group 10 16.9 20.5 3.5
Organoheterocyclic compound 10 16.9 14.6 2.4
Aromatic heteropolycyclic compound 9 15.3 15.4 0.2
Alcohol 6 10.2 12.0 1.8
Oxacycle 5 8.5 13.8 5.4
Azacycle 4 6.8 14.0 7.2
Secondary alcohol 4 6.8 6.1 0.7
Heteroaromatic compound 2 3.4 5.3 1.9
1-hydroxy-2-unsubstituted benzenoid 2 3.4 2.5 0.9
Amine 1 1.7 1.8 0.1
Carboxylic acid ester 1 1.7 3.3 1.6

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_812_Erythroglaucin 299.0500 300.0573 None 0.866 0.101
LDB_472_Muronic acid 365.2328 366.2401 None 0.745 0.858
LDB_103_Isomuronic acid 365.2328 366.2401 None 0.393 0.750
LDB_69_Dihydromuronic acid 367.2484 368.2557 None 0.387 0.751
LDB_439_Norrangiformic acid 353.2328 354.2401 None 0.370 0.821
LDB_264_Norrangiformic acid 353.2328 354.2401 None 0.359 0.744
LDB_747_Pertusaric acid 365.2243 366.2315 None 0.348 0.738
LDB_355_Pertusaric acid 365.2328 366.2401 None 0.327 0.825
LDB_618_Muronic acid 365.2240 366.2312 None 0.324 0.833
LDB_247_Nornotatic acid 329.0661 330.0734 None 0.320 0.761
LDB_503_Dihydromuronic acid 367.2484 368.2557 None 0.315 0.838
LDB_486_Hypoprotocetraric acid 343.0818 344.0891 None 0.311 0.747
LDB_168_allo-Pertusaric acid 365.2328 366.2401 None 0.304 0.748
LDB_266_Pertusaric acid 365.2328 366.2401 None 0.254 0.748
LDB_405_Dihydropertusaric 367.2484 368.2557 None 0.254 0.748
LDB_100_Hypoprotocetraric acid 343.0818 344.0891 None 0.245 0.750
LDB_734_Isomuronic acid 365.2306 366.2379 None 0.236 0.738
LDB_390_Virensic acid 357.0610 358.0683 None 0.235 0.825
LDB_339_Isorangiformic acid 367.2484 368.2557 None 0.234 0.748
LDB_720_allo-Pertusaric acid 365.2257 366.2329 None 0.221 0.737
LDB_316_Emodic acid 299.0192 300.0265 None 0.213 0.763
LDB_673_Hypoprotocetraric acid 343.0795 344.0867 None 0.207 0.743
LDB_347_Dihydropertusaric 367.2484 368.2557 None 0.193 0.748
LDB_755_Porphyrilic acid 313.0299 314.0372 None 0.192 0.742
LDB_682_Dihydropertusaric 367.2396 368.2469 None 0.179 0.823
LDB_463_Nornotatic acid 329.0661 330.0734 None 0.176 0.819
LDB_160_Virensic acid 357.0610 358.0683 None 0.162 0.749
LDB_718_Virensic acid 357.0578 358.0651 None 0.160 0.741
LDB_176_Muronic acid 365.2328 366.2401 None 0.156 0.740
LDB_310_Variolaric acid 313.0348 314.0421 None 0.154 0.752
LDB_790_Dihydromuronic acid 367.2463 368.2536 None 0.154 0.737
LDB_612_Variolaric acid 313.0324 314.0397 None 0.148 0.742
LDB_309_Porphyrilic acid 313.0348 314.0421 None 0.147 0.749
LDB_489_Variolaric acid 313.0348 314.0421 None 0.146 0.759
LDB_801_Emodic acid 299.0118 300.0191 None 0.145 0.744
LDB_351_allo-Protolichesterinic acid 669.4342 670.4415 None 0.127 0.750
LDB_373_Endocrocin 313.0348 314.0421 None 0.113 0.747
LDB_589_allo-Pertusaric acid 365.2328 366.2401 None 0.110 0.749
LDB_816_Physodic acid 469.1810 470.1882 None 0.107 0.729
LDB_409_Porphyrilic acid 313.0348 314.0421 None 0.100 0.749
LDB_112_Endocrocin 313.0348 314.0421 None 0.096 0.748
LDB_684_Endocrocin 313.0333 314.0406 None 0.095 0.749
LDB_344_Physodic acid 469.1862 470.1935 None 0.092 0.749
LDB_559_Stictic acid 385.0560 386.0633 None 0.083 0.749
LDB_125_Lobaric acid 455.1706 456.1779 None 0.080 0.749
LDB_191_Notatic acid 343.0818 344.0891 None 0.078 0.749
LDB_432_Orsellinic acid 167.0344 168.0417 None 0.077 0.748
LDB_762_Colensoic acid 441.1869 442.1942 None 0.074 0.638
LDB_107_3-Methoxycolensoic acid 471.2019 472.2092 None 0.072 0.748
LDB_452_Chlorovirensic acid 391.0221 392.0294 None 0.070 0.744
LDB_727_Nornotatic acid 329.0643 330.0716 None 0.066 0.748
LDB_538_3-Methoxycolensoic acid 471.2019 472.2092 None 0.064 0.748
LDB_174_Isomurolic acid 367.2484 368.2557 None 0.061 0.748
LDB_445_Protolichesterinic acid 323.2222 324.2295 None 0.057 0.748
LDB_527_Physodic acid 469.1862 470.1935 None 0.056 0.748
LDB_691_Lividic acid 499.1910 500.1983 None 0.054 0.748
LDB_216_Pannaric acid 315.0505 316.0578 None 0.053 0.335
LDB_229_3-Hydroxycolensoic acid 457.1862 458.1935 None 0.052 0.748
LDB_436_3-Hydroxycolensoic acid 457.1862 458.1935 None 0.052 0.748

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.