Mass2Motif: motif_98

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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: 21 spectra, 8 molecules, 2 classes: 50.0% Paraconic acids, 50.0% Chromanes and Chromones

Short Annotation: 21 spectra, 8 molecules, 2 classes: 50.0% Paraconic acids, 50.0% Chromanes and Chromones

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 0.9664952030976643. 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_207.0650 0.143
  • Cc1cc(=O)c2c(O)cc(O)c(C)c2o1 (4)
  • Cc1cc(=O)c2c(O)c(C)c(O)cc2o1 (2)
fragment_349.2350 0.097
  • C=C1C(=O)OC(CCCCCCCCCCCCCC(C)=O)C1C=O (9)
  • CC(=O)CCCCCCCCCCCCCC1OC(=O)C(C)=C1C=O (3)
fragment_303.2350 0.087
  • C=C(C=O)CCCCCCCCCCCCCCCC(C)=O (8)
  • CC(=O)CCCCCCCCCCCCCCC=C(C)C=O (3)
fragment_121.0650 0.062
  • C=C1COC(CCC)C1 (5)
  • CCCC1C=C(C)CO1 (2)
loss_64.0150 0.059
  • O.O=CO (7)
fragment_331.2250 0.051
  • C=C(C=O)C(C=O)CCCCCCCCCCCCCCC(C)=O (8)
  • CC(=O)CCCCCCCCCCCCCCC(C=O)=C(C)C=O (2)
fragment_367.2450 0.040
  • C=C1C(=O)OC(CCCCCCCCCCCCCC(C)=O)C1C(=O)O (4)
  • CC(=O)CCCCCCCCCCCCCC1OC(=O)C(C)=C1C(=O)O (1)
loss_36.0250 0.034
  • O.O (6)
fragment_93.0750 0.030
fragment_95.0850 0.023
  • CCCCCCC (11)
fragment_321.2450 0.022
  • C=C1CC(CCCCCCCCCCCCCC(C)=O)OC1=O (7)
  • CC(=O)CCCCCCCCCCCCCC1C=C(C)C(=O)O1 (1)
loss_114.0350 0.020
  • C=C(C=O)CC(=O)O (1)
fragment_253.2150 0.020
  • CC(=O)CCCCCCCCCCCCCCO (1)
fragment_271.2250 0.017
  • CC=C(C(=O)O)C(O)CCCCCCCCCCC (2)
  • CCCCCCCCCCCCCC(O)CC(=O)O (1)
fragment_255.2350 0.017
  • CC(=O)CCCCCCCCCCCCCCO (6)
fragment_81.0750 0.016
  • CCCCCC (10)
loss_96.0250 0.016
loss_46.0050 0.015
  • O=CO (5)
fragment_109.0250 0.015
  • CC1OCCCC1O (4)
  • Cc1cc(=O)cco1 (3)
  • CCCCOC(C)=O (1)
fragment_275.2350 0.014
  • C=CCCCCCCCCCCCCCCCC(C)=O (6)
  • CC=CCCCCCCCCCCCCCCC(C)=O (1)
fragment_121.0750 0.014
loss_92.0150 0.011
  • O=CO.O=CO (4)
loss_96.0450 0.010
fragment_127.0350 0.010
  • CC1OCCC(O)C1O (4)
  • CCOCCOC(C)=O (3)
  • CCC(O)COC(C)=O (1)
fragment_285.2250 0.008
fragment_91.0550 0.008
fragment_169.0450 0.008
  • CC(=O)OCCCCOC(C)=O (3)
  • CC(=O)OCC1CC(O)CCO1 (1)
loss_112.0150 0.007
  • C=C(C=O)CC(=O)O (3)
fragment_363.2550 0.007
fragment_163.0750 0.006
  • C=C1COC(CCCC)C1C=O (4)
fragment_135.1150 0.006
fragment_313.2150 0.005
fragment_79.0550 0.005
loss_36.0150 0.004
fragment_149.0650 0.004
  • C=C1C(=O)OC(CCC)C1C (2)
loss_68.0450 0.003
fragment_381.2650 0.003
fragment_331.1050 0.003
  • CC(=O)OCC1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O (3)
fragment_291.1050 0.003
  • ccOC1OC(COC(C)=O)C(O)C(O)C1OC(C)=O (1)
fragment_127.0150 0.003
  • cc(=O)c1cccc(C)c1 (1)
fragment_229.0750 0.003
  • CC(=O)OCC1OCC(CC1O)OC(C)=O (4)
fragment_255.2250 0.002
fragment_145.0950 0.002
fragment_247.0850 0.002
  • CC(=O)OCC1OCC(OC(C)=O)C(O)C1O (2)
fragment_109.0950 0.002
loss_132.0550 0.002
loss_124.0350 0.002
fragment_275.2250 0.002
loss_114.0550 0.002
fragment_207.1950 0.002
fragment_187.0650 0.002
  • CC(=O)OCC1OCCC(O)C1O (3)
  • CC(=O)OC1COC(CO)C(O)C1 (1)
fragment_207.2150 0.002
fragment_231.1450 0.002
loss_136.1050 0.002
fragment_163.0950 0.002
fragment_81.0350 0.001
  • CCCOCC (3)
fragment_235.1950 0.001
fragment_271.0850 0.001
  • CC(=O)OCC1OCCC(OC(C)=O)C1OC(C)=O (2)
loss_192.1150 0.001
  • C=CC=O.CCCCCCCC(C)=O (1)
fragment_175.1350 0.001
  • CCCCCCC(O)CC(=O)O (1)
fragment_207.1850 0.001
fragment_97.0250 0.001
  • CCCOC(C)=O (4)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 21 100 100 0
Organooxygen compound 19 90.5 95.7 5.2
Oxacycle 5 23.8 18.7 5.2
Alcohol 5 23.8 15.8 8.0
Aliphatic homopolycyclic compound 2 9.5 0.8 8.7
Carbonyl group 1 4.8 20 15.2
Secondary alcohol 1 4.8 7.7 2.9

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_567_Acetylloboridin 537.1608 536.1536 None 1.000 0.184
LDB_365_Acetylloboridin 537.1608 536.1536 None 1.000 0.183
LDB_73_Acetyllobodirin 537.1605 536.1532 None 1.000 0.180
LDB_653_Roccellin 497.1036 496.0963 None 1.000 0.176
LDB_84_Lobodirin 495.1531 494.1458 None 1.000 0.150
LDB_736_Lobodirin 495.1503 494.1430 None 1.000 0.176
LDB_91_Roccellin 453.1432 452.1359 None 1.000 0.177
LDB_461_Roccellin 453.1397 452.1324 None 1.000 0.185
LDB_469_Roccellin 453.1397 452.1324 None 0.973 0.179
LDB_455_Pertusaric acid 750.5156 749.5083 None 0.882 0.459
LDB_558_allo-Pertusaric acid 367.2484 366.2411 None 0.873 0.575
LDB_733_Muronic acid 367.2484 366.2411 None 0.860 0.589
LDB_536_Pertusaric acid 367.2484 366.2411 None 0.854 0.578
LDB_361_Muronic acid 750.5156 749.5083 None 0.845 0.425
LDB_471_Isomuronic acid 367.2484 366.2411 None 0.822 0.515
LDB_214_Muronic acid 399.2747 398.2674 None 0.691 0.501
LDB_345_Pertusaric acid 367.2484 366.2411 None 0.561 0.481
LDB_123_Muronic acid 367.2484 366.2411 None 0.550 0.474
LDB_398_Isomuronic acid 367.2484 366.2411 None 0.546 0.466
LDB_264_Isomuronic acid 384.2750 383.2677 None 0.233 0.360
LDB_698_Muronic acid 384.2750 383.2677 None 0.067 0.195

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.