Mass2Motif: motif_68

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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: 17 spectra, 9 molecules, 1 class: 100.0% Terpenoids : Triterpenes

Short Annotation: 17 spectra, 9 molecules, 1 class: 100.0% 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 0.96343578238257. 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_191.1750 0.117
  • CC1CCC2C(CCC2(C)C1)C(C)C (6)
  • CC1CCC2CC(C)(C)CCC2(C)C1 (1)
  • CC1CCC2=C(CCC2(C)C1)C(C)C (1)
  • CC1CCC2C(C)(C)CCCC2(C)C1 (1)
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fragment_217.1950 0.101
  • CCC1C(C)CCC2C(CCC12C)C(C)C (7)
  • CCC1C(C)CCC2CC(C)(C)CCC21C (1)
  • CCC1C(C)CCC2=C(CCC21C)C(C)C (1)
  • CCC1C(C)CCC2C(C)(C)CCCC12C (1)
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fragment_407.3650 0.083
  • CC(C)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3CCC21C (4)
  • CC1(C)CCC2(C)C(CCC3(C)C2CCC2C4(C)CCCC(C)(C)C4CCC23C)C1 (1)
  • CC(C)CCCC(C)C1CCC2(C)C1CCC1C3(C)CCCC(C)(C)C3CCC12C (1)
fragment_149.1350 0.063
  • CCC1C(C)CCC1C(C)C (7)
  • CCC1CC(C)(C)CCC1C (1)
fragment_203.1750 0.060
  • CC(C)C1CCC2(C)C(C)C(C)CCC12 (6)
  • CC1CCC2CC(C)(C)CCC2(C)C1C (1)
  • CC(C)C1CCC2(C)C=1CCC(C)C2C (1)
  • CC1CCC2C(C)(C)CCCC2(C)C1C (1)
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fragment_135.1150 0.040
  • CC(C)C1CCC(C)C1C (4)
  • CC1CCC(C)(C)CC1C (1)
  • CC1CCCC(C)(C)C1C (1)
loss_155.0750 0.036
fragment_562.4450 0.035
fragment_189.1650 0.032
  • CC1CCC2C(CCC2(C)C1)C(C)C (3)
  • CC1CCC2CC(C)(C)CCC2(C)C1 (1)
  • CC1CCC2C(C)(C)CCCC2(C)C1 (1)
fragment_425.3750 0.028
  • CC(C)(O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3CCC21C (4)
  • CC(C)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3C(=O)CC21C (2)
  • CC1(C)CCC2(C)C(CCC3(C)C2CCC2C4(C)CCCC(C)(C)C4CCC23C)C1O (1)
  • CC(C)C1CCC(C)(O1)C1CCC2(C)C1CCC1C3(C)CCCC(C)(C)C3CCC12C (1)
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fragment_161.1350 0.027
  • CC1CCC2CCCC2(C)C1C (2)
  • CC1CCC2=CCCC2(C)C1C (1)
  • CC1(C)CCCC2CCCC21C (1)
fragment_121.0950 0.026
fragment_485.3950 0.026
  • CC(=O)OC(C)(C)C1CCC(C)(O1)C1CCC2(C)C1CCC1C3(C)CCCC(C)(C)C3CCC12C (1)
fragment_109.0850 0.021
loss_17.0050 0.019
loss_36.0250 0.019
  • O.O (1)
fragment_467.3850 0.017
  • CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4(C)CCC(C(C)C)C4CCC23C)C1(C)C (3)
  • CC(=O)OC(C)(C)CCCC(C)C1CCC2(C)C1CCC1C3(C)CCCC(C)(C)C3CCC12C (1)
fragment_121.1050 0.017
  • CC1CCC(C1)C(C)C (6)
  • CC1CCCC(C)(C)C1 (2)
  • CC1CCC(C)(C)CC1 (1)
  • CC1C=C(CC1)C(C)C (1)
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fragment_367.3350 0.014
  • CC1(C)CCCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC3CCC21C (5)
fragment_177.1650 0.013
  • CCC1C(C)CCC2CCCC21C (1)
loss_76.0550 0.012
  • CC(C)O.O (2)
fragment_426.3750 0.010
fragment_527.4150 0.009
  • CC(=O)OC1CC(OC(C)=O)C2(C)C(CCC3(C)C2CCC2C4(C)CCC(C(C)C)C4CCC23C)C1(C)C (3)
loss_95.0550 0.007
fragment_221.1850 0.007
fragment_544.4350 0.007
fragment_163.1450 0.007
  • CC1CCC2CCCC2(C)C1C (1)
fragment_119.0850 0.006
  • CC1CCCC(C)C1C (1)
fragment_191.1850 0.006
  • CC1CCC2C(CCC2(C)C1)C(C)C (2)
loss_58.0450 0.006
fragment_107.0850 0.006
  • CCC1CCCC1C (5)
  • CCC1=CCCC1C (1)
  • C=CC(C)(C)CCC (1)
  • CC1(C)CCCCC1 (1)
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fragment_121.0850 0.005
fragment_147.1150 0.005
  • CC1CCC2CCCC2(C)C1 (2)
  • CC1CCC2=CCCC2(C)C1 (1)
fragment_257.2250 0.005
  • CC(C)C1CCC2(C)C1CCC1(C)C(C)CCCC12 (3)
  • CC(C)C1CCC2(C)C=1CCC1(C)C(C)CCCC21 (1)
fragment_407.3550 0.005
fragment_203.1850 0.005
  • CC(C)C1CCC2(C)C(C)C(C)CCC12 (2)
fragment_201.1650 0.005
  • CCC1CCCC2C(CCC12C)C(C)C (1)
  • CC1CCC2C(C)(C)C=CCC2(C)C1C (1)
loss_18.0150 0.004
  • O (4)
fragment_527.4050 0.004
  • CC(=O)OC1CC(OC(C)=O)C2(C)C(CCC3(C)C2CCC2C4(C)CCC(C(C)C)C4CCC23C)C1(C)C (1)
loss_137.0650 0.004
fragment_385.3450 0.003
  • CC1(C)CCCC2(C)C1C(=O)CC1(C)C2CCC2C3(C)CCCC3CCC21C (1)
fragment_81.0750 0.003
  • CCCC(C)C (6)
  • CCC(C)(C)C (1)
loss_195.1150 0.003
fragment_467.3950 0.002
  • CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4(C)CCC(C(C)C)C4CCC23C)C1(C)C (1)
fragment_277.2150 0.002
  • CCOC(C)(C)C1CCC(C)(O1)C1CCC(C)C1CC (1)
fragment_271.2350 0.002
fragment_271.2450 0.002
  • CC(C)C1CCC2(C)C1CCC1(C)C2CCCC1(C)C (3)
loss_168.1550 0.002
  • CC(=O)C1C(C)CCCC1(C)C (1)
loss_195.1050 0.002
fragment_119.2650 0.002
fragment_365.3250 0.002
  • CC1(C)C=CCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC3CCC21C (1)
fragment_486.3950 0.002
fragment_383.3250 0.002
fragment_149.1150 0.002
loss_59.0250 0.002
loss_114.1050 0.002
  • CC(=O)CC(C)(C)C (1)
fragment_269.2250 0.002
  • CCC1(C)CCCC2C1CCC1C(CCC12C)C(C)C (2)
fragment_311.2750 0.002
  • CCC(C)C1CCC2C3(C)CCC(=C3CCC2(C)C1C)C(C)C (1)
fragment_283.2450 0.001
  • CC1CCCC2(C)C1CCC1C3(C)CCCC3CCC12C (2)
loss_132.1150 0.001
fragment_311.2650 0.001
fragment_329.2750 0.001
loss_172.1450 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 17 100 100 0
Organooxygen compound 17 100 95.7 4.3
Carbonyl group 6 35.3 20 15.3
Alcohol 6 35.3 15.8 19.5
Organoheterocyclic compound 5 29.4 15.0 14.4
Oxacycle 5 29.4 18.7 10.8
Secondary alcohol 3 17.6 7.7 10.0
1-hydroxy-2-unsubstituted benzenoid 1 5.9 3.5 2.4
Phenol 1 5.9 1.2 4.7
Aliphatic homopolycyclic compound 1 5.9 0.8 5.1
Cyclic alcohol 1 5.9 0.3 5.6

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_18_22-hydroxy-6-hopanone 443.3825 442.3752 None 0.859 0.528
LDB_438_"1alpa,3beta-diacetoxy-22-hopanol" 1106.8599 1105.8526 None 0.780 0.478
LDB_159_"1beta,3beta-diacetoxy-22-hopanol" 1106.8599 1105.8526 None 0.775 0.602
LDB_262_"1beta,3beta-diacetoxy-22-hopanol" 562.4471 561.4398 None 0.723 0.579
LDB_83_17(21)-Hopen-6-one 425.3721 424.3648 None 0.685 0.434
LDB_304_"1alpa,3beta-diacetoxy-22-hopanol" 562.4471 561.4398 None 0.675 0.441
LDB_68_12-Desoxydiacetylpyxinol 545.4200 544.4127 None 0.649 0.467
LDB_426_"25-Acetoxy-3b-hydroxy-20(S),24(R)-epoxydammarane" 503.4100 502.4027 None 0.591 0.534
LDB_54_22-Hydoxy-2-hopen-1-one 441.3678 440.3605 None 0.516 0.479
LDB_119_17(21)-Hopen-6-one 425.3783 424.3710 None 0.400 0.349
LDB_52_6a-Acetoxy-17(21)-hopene 469.3964 468.3891 None 0.372 0.371
LDB_74_"25-Acetoxy-3b-hydroxy-20(S),24(R)-epoxydammarane" 503.4000 502.3927 None 0.360 0.499
LDB_169_22-hydroxy-6-hopanone 443.3889 442.3816 None 0.261 0.384
LDB_117_22-Hydoxy-2-hopen-1-one 441.3733 440.3660 None 0.258 0.216
LDB_376_"1alpa,3beta-diacetoxy-22-hopanol" 567.4025 566.3953 None 0.084 0.209
LDB_316_22-hydroxy-6-hopanone 885.7700 884.7627 None 0.074 0.162
LDB_402_"2alpha-acetoxy-3beta,22alpha-stictandiol" 1005.8122 1004.8049 None 0.070 0.106

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.