Mass2Motif: motif_88

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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: 36 spectra, 23 molecules, 6 classes: 56.5% Terpenoids : Triterpenes, 21.7% Paraconic acids, 8.7% Terpenoids : Diterpenes, 4.3% Acids, 4.3% Xanthones and bis-Xanthones, 4.3% Depsides (Didepsides)

Short Annotation: 36 spectra, 23 molecules, 6 classes: 56.5% Terpenoids : Triterpenes, 21.7% Paraconic acids, 8.7% Terpenoids : Diterpenes, 4.3% Acids, 4.3% Xanthones and bis-Xanthones, 4.3% Depsides (Didepsides)

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 0.981511954300713. 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_109.1050 0.228
  • CCC1CCCC1C (10)
  • CCCCCCCC (6)
  • CCCC(C)(C)CC (5)
  • CC1(C)CCCCC1 (3)
  • CCCC(C)CCC (3)
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  • CC=C(CC)C(C)C (2)
  • C=CC(C)(C)CCC (1)
fragment_95.0850 0.178
  • CC1CCCC1C (11)
  • CCCCC(C)C (7)
  • CCCCCCC (6)
  • CCCC(C)CC (3)
  • C=C(CC)C(C)C (2)
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  • C=C(C)C(C)CC (1)
fragment_107.0850 0.120
  • CCC1CCCC1C (7)
  • CC1(C)CCCCC1 (5)
  • CCC1=CCCC1C (1)
  • C=CC(C)(C)CCC (1)
  • C=C1CCCC1CC (1)
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  • CC(C)C1=CCCC1 (1)
  • CCC1CCC=C1C (1)
fragment_121.1050 0.119
  • CC1CCC(C1)C(C)C (6)
  • CC1CCC(C)(C)CC1 (5)
  • CC1CCCC(C)(C)C1 (3)
  • CC1C=C(CC1)C(C)C (2)
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fragment_81.0750 0.048
  • CCCC(C)C (7)
  • CCCCCC (6)
  • CCC(C)(C)C (3)
  • C=C(C)C(C)C (2)
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fragment_149.1350 0.037
  • CCC1C(C)CCC1C(C)C (7)
  • CCC1CC(C)(C)CCC1C (1)
  • C=C1CC2(CC)CCCC1C2 (1)
  • CCC1=C(CCC1C)C(C)C (1)
  • CCC12C=C(C)C(CCC1)C2 (1)
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fragment_203.1750 0.033
  • CC(C)C1CCC2(C)C(C)C(C)CCC12 (5)
  • CC1CCC2CC(C)(C)CCC2(C)C1C (4)
  • CC1CCC2C(C)(C)CCCC2(C)C1C (2)
  • CC(C)C1CCC2(C)C=1CCC(C)C2C (1)
  • C=C1CC23CCCC(C)(C)C2CCC1C3 (1)
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fragment_147.1150 0.023
  • CC1CCC2CCCC2(C)C1 (3)
  • CC1CCCC2CCCC12C (2)
  • CC1CCC2=CCCC2(C)C1 (1)
fragment_217.1950 0.020
  • CCC1C(C)CCC2C(CCC12C)C(C)C (7)
  • CCC1C(C)CCC2CC(C)(C)CCC21C (5)
  • CC1CCCC2(C)C1CCC1CCCC12C (1)
  • CCC1C(C)CCC2=C(CCC21C)C(C)C (1)
  • C=C1CC23CCCC(C)(CC)C2CCC1C3 (1)
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  • CCC1C(C)CCC2C(C)(C)CCCC12C (1)
  • CCC1(C)CCCC23C=C(C)C(CCC12)C3 (1)
fragment_59.0550 0.016
  • CC(C)O (2)
fragment_277.1050 0.016
loss_74.0550 0.016
fragment_298.9250 0.016
loss_18.0150 0.015
  • O (9)
fragment_133.1050 0.011
  • CCC1CCCC1C(C)C (2)
  • CC1(C)CCC(C)(C)CC1 (1)
fragment_69.0750 0.009
  • CCC(C)C (4)
  • CCCCC (3)
fragment_257.1150 0.006
  • ccOC(=O)c1ccccc1CC(=O)CCCCC (1)
loss_96.0450 0.005
  • CC(=O)O.O.O (2)
fragment_423.3650 0.005
  • CC(C)CCCC(C)C1CCC2(C)C1CCC1C3(C)CCC(=O)C(C)(C)C3CCC12C (1)
  • CC(C)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)C(=O)C=CC(C)(C)C3CCC21C (1)
  • CC(C)C1CCC2(C)C=1CCC1(C)C2CCC2C3(C)C(=O)CCC(C)(C)C3CCC21C (1)
  • CC(C)C1CCC(C)(O1)C1CCC2(C)C1CCC1C3(C)CCCC(C)(C)C3CCC12C (1)
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fragment_221.1950 0.005
  • CC1CCC2C(CCC2(C)C1C)C(C)(C)O (1)
loss_80.9750 0.003
fragment_292.0150 0.003
  • Cc1cc(O)cc2oc3cc(O)c(Cl)c(O)c3c(=O)c12 (1)
loss_60.0250 0.003
  • CC(=O)O (3)
fragment_319.1150 0.003
  • cc(O)cC(=O)Oc1cc(CCCCC)c(C(=O)O)c(c1)OC (1)
fragment_172.0450 0.003
fragment_280.9650 0.002
loss_92.0250 0.002
fragment_55.0550 0.002
  • CC(C)C (2)
  • CCCC (2)
loss_36.0250 0.002
  • O.O (3)
fragment_259.0950 0.002
  • COc1ccc(cc1)C(=O)Oc1cccc(c1)OC (1)
fragment_301.1150 0.002
loss_190.1750 0.002
  • CC1CCC2=C(CCC2(C)C1)C(C)C (1)
fragment_275.1250 0.002
  • CCCCCC(=O)Cc1cc(ccc1C(=O)Oc)OC (1)
fragment_291.0050 0.002
loss_81.9750 0.002
fragment_405.3550 0.002
fragment_155.0450 0.002
fragment_162.0250 0.002
loss_109.9750 0.002
fragment_263.0150 0.002
loss_172.9450 0.001
fragment_200.0450 0.001
  • ccc1coc2cc(O)cc(C)c2c1=O (1)
fragment_171.0450 0.001
loss_182.9750 0.001
fragment_190.0150 0.001
loss_154.9750 0.001
fragment_218.0150 0.001
loss_143.9350 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 36 100 100 0
Organooxygen compound 36 100 95.7 4.3
Carbonyl group 16 44.4 20 24.4
Alcohol 8 22.2 15.8 6.4
Aliphatic homopolycyclic compound 4 11.1 0.8 10.3
Secondary alcohol 2 5.6 7.7 2.1
Benzenoid 1 2.8 22.0 19.2
Azacycle 1 2.8 9.1 6.3
Organic nitrogen compound 1 2.8 18.5 15.7
Organopnictogen compound 1 2.8 14.1 11.3
Organonitrogen compound 1 2.8 18.9 16.1
Aromatic heteropolycyclic compound 1 2.8 10.3 7.6
Organoheterocyclic compound 1 2.8 15.0 12.3
Oxacycle 1 2.8 18.7 15.9

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_663_Confluentic acid 539.2047 538.1974 None 1.000 0.030
LDB_629_"2,4-Dichloronorlichexanthone" 372.9882 371.9809 None 0.983 0.067
LDB_169_22-hydroxy-6-hopanone 443.3889 442.3816 None 0.739 0.790
LDB_117_22-Hydoxy-2-hopen-1-one 441.3733 440.3660 None 0.578 0.706
LDB_119_17(21)-Hopen-6-one 425.3783 424.3710 None 0.574 0.681
LDB_116_"25-Acetoxy-20(S),24(R)-epoxy-3-oxodammarane" 501.3944 500.3871 None 0.489 0.747
LDB_321_21-Hopen-3-on 443.3889 442.3816 None 0.450 0.688
LDB_111_"2alpha-acetoxy-3beta,22alpha-stictandiol" 503.4100 502.4027 None 0.385 0.704
LDB_426_"25-Acetoxy-3b-hydroxy-20(S),24(R)-epoxydammarane" 503.4100 502.4027 None 0.343 0.673
LDB_304_"1alpa,3beta-diacetoxy-22-hopanol" 562.4471 561.4398 None 0.283 0.653
LDB_263_21-Hopen-3-on 484.4155 483.4082 None 0.275 0.658
LDB_402_"2alpha-acetoxy-3beta,22alpha-stictandiol" 1005.8122 1004.8049 None 0.263 0.601
LDB_262_"1beta,3beta-diacetoxy-22-hopanol" 562.4471 561.4398 None 0.242 0.656
LDB_394_"2alpha-acetoxy-3beta,22alpha-stictandiol" 520.4366 519.4293 None 0.240 0.703
LDB_166_Kaurane 273.2582 272.2509 None 0.227 0.440
LDB_159_"1beta,3beta-diacetoxy-22-hopanol" 1106.8599 1105.8526 None 0.225 0.639
LDB_438_"1alpa,3beta-diacetoxy-22-hopanol" 1106.8599 1105.8526 None 0.220 0.637
LDB_291_3beta-acetoxy-17(21)-hopen-1-one 500.4104 499.4031 None 0.215 0.617
LDB_217_"2a-Acetoxy-3,22-stictandione" 499.3787 498.3714 None 0.201 0.522
LDB_86_Isokaurane 273.2534 272.2461 None 0.164 0.368
LDB_187_"2a-Acetoxy-3,22-stictandione" 516.4053 515.3980 None 0.133 0.519
LDB_376_"1alpa,3beta-diacetoxy-22-hopanol" 567.4025 566.3953 None 0.110 0.371
LDB_345_Pertusaric acid 367.2484 366.2411 None 0.107 0.284
LDB_404_Bourgeanic acid 387.3110 386.3037 None 0.103 0.333
LDB_123_Muronic acid 367.2484 366.2411 None 0.095 0.272
LDB_361_Muronic acid 750.5156 749.5083 None 0.093 0.478
LDB_308_Bourgeanic acid 404.3376 403.3303 None 0.087 0.324
LDB_171_Dihydropertusaric 386.2906 385.2833 None 0.084 0.246
LDB_150_Isomurolic acid 386.2906 385.2833 None 0.082 0.285
LDB_437_Dihydropertusaric 369.2641 368.2568 None 0.080 0.218
LDB_151_Diacetylpyxinol 1121.8232 1120.8160 None 0.071 0.278
LDB_218_Bourgeanic acid 790.6408 789.6335 None 0.059 0.304
LDB_455_Pertusaric acid 750.5156 749.5083 None 0.058 0.319
LDB_68_12-Desoxydiacetylpyxinol 545.4200 544.4127 None 0.057 0.275
LDB_501_Dihydromuronic acid 369.2641 368.2568 None 0.053 0.369
LDB_403_"1alpa,3beta-diacetoxy-22-hopanol" 608.4291 607.4218 None 0.051 0.474

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.