Mass2Motif: motif_49

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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: 38 spectra, 16 molecules, 3 classes: 75.0% Paraconic acids, 18.8% Acids, 6.2% Terpenoids : Triterpenes

Short Annotation: 38 spectra, 16 molecules, 3 classes: 75.0% Paraconic acids, 18.8% Acids, 6.2% Terpenoids : Triterpenes

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 0.9896434184630417. 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_95.0850 0.248
  • CCCCCCC (34)
  • CC1CCCC1C (1)
fragment_81.0750 0.215
  • CCCCCC (31)
  • CCCC(C)C (1)
fragment_67.0550 0.148
  • CCCCC (30)
fragment_109.1050 0.104
  • CCCCCCCC (25)
  • CCC1CCCC1C (1)
fragment_69.0750 0.059
  • CCCCC (18)
fragment_83.0850 0.049
  • CCCCCC (20)
fragment_123.1150 0.020
  • CCCCCCCCC (7)
  • CC1CCCC(C)(C)C1 (1)
fragment_121.0650 0.016
  • C=C1COC(CCC)C1 (6)
  • CCCC1C=C(C)CO1 (2)
fragment_221.2250 0.014
  • CCCCCCCCCCCCCCCC (5)
fragment_93.0750 0.012
loss_148.0350 0.008
  • C=C(CC(=O)O)C(=O)O.O (1)
  • CC(CC(=O)O)C(=O)O.O (1)
loss_80.0450 0.008
fragment_304.2350 0.008
fragment_350.2450 0.007
loss_34.0350 0.007
fragment_122.0650 0.006
loss_52.0450 0.006
fragment_332.2250 0.006
fragment_137.1350 0.005
  • CCCCCCCCCC (2)
fragment_151.1450 0.005
  • CCCCCCCCCCC (2)
fragment_165.1650 0.004
  • CCCCCCCCCCCC (2)
fragment_256.2350 0.003
loss_128.0450 0.003
loss_54.0350 0.003
  • O.O.O (3)
fragment_315.2350 0.003
  • C=C(C=O)C(C=O)CCCCCCCCCCCCCCCC (3)
  • CC(C=O)=C(C=O)CCCCCCCCCCCCCC(C)C (1)
loss_18.0150 0.002
  • O (13)
fragment_217.1250 0.002
  • C=C(C=O)C(C=O)CCCCCCCCC (2)
fragment_259.2450 0.002
  • C=CCCCCCCCCCCCCCCCCC (1)
fragment_286.2250 0.002
loss_98.0550 0.002
fragment_333.2450 0.002
  • CC(=O)CCCCCCCCCCCCCCC(C=O)C(C)C=O (3)
  • C=C1C(=O)OC(CCCCCCCCCCCCCCC)C1C=O (3)
  • CC1C(=O)OC(CCCCCCCCCCCCC(C)C)C=1C=O (1)
loss_110.0250 0.002
  • O.O=CO.O=CO (1)
loss_152.1450 0.002
  • CCCCCC(C)O.O.O (1)
fragment_314.2150 0.002
loss_70.0550 0.002
loss_108.0350 0.002
fragment_276.2450 0.002
loss_120.1150 0.002
  • CCCCC(C)O.O (1)
fragment_249.1450 0.002
  • C=C1C(=O)OC(CCCCCCCCC)C1C=O (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 38 100 100 0
Organooxygen compound 38 100 95.7 4.3
Carbonyl group 22 57.9 20 37.9
Alcohol 16 42.1 15.8 26.3
Aliphatic homopolycyclic compound 4 10.5 0.8 9.7
Oxacycle 3 7.9 18.7 10.8
Secondary alcohol 3 7.9 7.7 0.2
Heteroaromatic compound 2 5.3 5.4 0.1
Carboxylic acid ester 2 5.3 3.5 1.8
Oxane 2 5.3 2.7 2.6
Alpha 2 5.3 0.5 4.7
Polyol 2 5.3 3.0 2.3
Azacycle 1 2.6 9.1 6.5
Organic nitrogen compound 1 2.6 18.5 15.9
Organopnictogen compound 1 2.6 14.1 11.5
Organonitrogen compound 1 2.6 18.9 16.3
Organoheterocyclic compound 1 2.6 15.0 12.4

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_342_Murolic acid 369.2641 368.2568 None 0.898 0.895
LDB_225_Muronic acid 384.2750 383.2677 None 0.847 0.700
LDB_440_Dihydromuronic acid 369.2641 368.2568 None 0.526 0.776
LDB_437_Dihydropertusaric 369.2641 368.2568 None 0.374 0.722
LDB_439_Murolic acid 386.2906 385.2833 None 0.329 0.852
LDB_398_Isomuronic acid 367.2484 366.2411 None 0.326 0.661
LDB_231_Dihydromuronic acid 386.2906 385.2833 None 0.310 0.776
LDB_310_Nephrosteranic acid 299.2222 298.2149 None 0.276 0.687
LDB_457_Neodihydroprotolichesterinic acid 327.2535 326.2462 None 0.275 0.596
LDB_171_Dihydropertusaric 386.2906 385.2833 None 0.273 0.628
LDB_412_allo-Protolichesterinic acid 325.2379 324.2306 None 0.273 0.631
LDB_428_Nephromopsic acid 327.2535 326.2462 None 0.234 0.603
LDB_208_Nephrosteranic acid 340.2488 339.2415 None 0.234 0.694
LDB_446_Murolic acid 401.2903 400.2830 None 0.229 0.679
LDB_123_Muronic acid 367.2484 366.2411 None 0.216 0.529
LDB_150_Isomurolic acid 386.2906 385.2833 None 0.215 0.699
LDB_345_Pertusaric acid 367.2484 366.2411 None 0.214 0.518
LDB_228_Nephromopsic acid 359.2797 358.2724 None 0.211 0.551
LDB_318_Acaranoic acid 299.2222 298.2149 None 0.207 0.548
LDB_160_Roccellaric acid 327.2535 326.2462 None 0.187 0.446
LDB_202_allo-Protolichesterinic acid 366.2644 365.2571 None 0.185 0.618
LDB_105_Nephromopsic acid 368.2801 367.2728 None 0.176 0.533
LDB_269_Neodihydroprotolichesterinic acid 368.2801 367.2728 None 0.176 0.534
LDB_264_Isomuronic acid 384.2750 383.2677 None 0.161 0.710
LDB_400_Nephrosteranic acid 316.2488 315.2415 None 0.154 0.642
LDB_109_Isomurolic acid 369.2641 368.2568 None 0.147 0.520
LDB_146_Neodihydroprotolichesterinic acid 344.2801 343.2728 None 0.137 0.499
LDB_245_22-hydroxy-7-hopanone 443.3889 442.3816 None 0.137 0.564
LDB_214_Muronic acid 399.2747 398.2674 None 0.136 0.577
LDB_259_allo-Protolichesterinic acid 342.2644 341.2571 None 0.130 0.600
LDB_414_Roccellaric acid 368.2801 367.2728 None 0.130 0.399
LDB_129_Roccellaric acid 344.2801 343.2728 None 0.113 0.442
LDB_494_Isomurolic acid 369.2641 368.2568 None 0.106 0.597
LDB_444_Isorangiformic acid 387.2747 386.2674 None 0.098 0.397
LDB_361_Muronic acid 750.5156 749.5083 None 0.062 0.336
LDB_364_Rangiformic acid 404.3012 403.2939 None 0.061 0.327
LDB_455_Pertusaric acid 750.5156 749.5083 None 0.060 0.353
LDB_632_Dihydropertusaric 369.2641 368.2568 None 0.055 0.430

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.