Mass2Motif: motif_23

Return to experiment 200421_LDB_POS_04

Mass2Motif Annotation

The following are the full annotation and the short annotation (used for network visualisation) assigned to this Mass2Motif.

Annotation: 6 spectra, 4 molecules, 3 classes: 50.0% Chromanes and Chromones, 25.0% Terpenoids : Triterpenes, 25.0% Depsides (Didepsides)

Short Annotation: 6 spectra, 4 molecules, 3 classes: 50.0% Chromanes and Chromones, 25.0% Terpenoids : Triterpenes, 25.0% 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 0.9722041611219495. 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_167.0350 0.072
  • Cc1c(O)cc(O)c(c=O)c1o (2)
loss_40.0350 0.070
  • ccC (2)
fragment_467.1450 0.057
loss_46.0050 0.033
  • C.O.O (1)
fragment_151.3150 0.029
fragment_85.0250 0.029
loss_122.0350 0.029
loss_56.0350 0.029
fragment_151.0250 0.029
loss_124.0550 0.026
fragment_83.0150 0.026
fragment_165.1250 0.018
fragment_68.9950 0.018
loss_138.0650 0.018
fragment_123.1250 0.018
loss_101.9950 0.017
fragment_105.0750 0.017
loss_102.0150 0.017
fragment_105.0550 0.017
fragment_161.0550 0.017
  • Cc1cccc2c(=O)ccoc12 (1)
fragment_161.0650 0.017
loss_140.0450 0.016
  • Cc1c(O)cc(O)cc1o (1)
fragment_67.0150 0.016
  • Cccc=O (1)
loss_67.9950 0.015
fragment_139.0750 0.015
fragment_109.1950 0.014
loss_68.0250 0.013
  • Cccc=O (1)
fragment_139.0350 0.013
  • Cc1c(O)cc(O)cc1o (1)
fragment_137.1150 0.013
fragment_67.0550 0.011
loss_140.0150 0.011
fragment_135.0950 0.011
loss_152.9050 0.011
fragment_54.1650 0.011
fragment_191.2350 0.008
fragment_263.0650 0.007
loss_104.0250 0.007
fragment_103.0450 0.007
loss_192.1850 0.007
  • CC1CCC2=C(CCC2(C)C1)C(C)C (1)
fragment_233.1850 0.007
  • CCC1C(C)CCC2C(C)(C)C(=O)CCC12C (1)
fragment_219.2850 0.006
loss_73.9950 0.006
fragment_133.0750 0.006
fragment_133.0350 0.005
fragment_164.0550 0.005
loss_43.0050 0.005
loss_74.0350 0.005
loss_86.0350 0.005
  • Cc(o)cc=O (1)
fragment_121.0250 0.005
  • Cc1c(O)cccc1O (1)
loss_110.1050 0.004
fragment_315.2650 0.004
loss_166.1750 0.003
fragment_301.2050 0.003
fragment_259.1950 0.003
loss_124.1650 0.003
fragment_289.2450 0.003
loss_136.1250 0.003
fragment_91.9650 0.003
fragment_369.3050 0.003
loss_56.0650 0.003
fragment_141.0550 0.003
  • Cc1c(O)cc(O)cc1o (1)
loss_66.0150 0.003
  • Cccc=O (1)
loss_96.0950 0.003
fragment_329.2750 0.003
loss_164.1350 0.002
fragment_261.2350 0.002
fragment_97.0550 0.002
fragment_99.2950 0.002
fragment_137.6850 0.002
fragment_382.9950 0.002
loss_102.1650 0.002
fragment_343.3750 0.002
loss_82.0050 0.002
loss_94.6450 0.002
fragment_390.5150 0.002
fragment_167.1650 0.002
fragment_263.7550 0.002
fragment_355.2950 0.002
  • CC1(C)CCCC2(C)C1CCC1C3(C)CCC(=O)C(C)(C)C3CCC12C (1)
loss_70.0750 0.002
  • CCC(C)C (1)
fragment_563.4450 0.002
loss_32.3650 0.002
fragment_452.7950 0.002
fragment_177.0050 0.002
fragment_143.0550 0.002
fragment_231.8350 0.002
fragment_255.2350 0.002
fragment_243.5150 0.002
loss_104.9050 0.002
fragment_380.2550 0.002
fragment_112.1150 0.002
fragment_56.0150 0.002
fragment_320.0450 0.002
loss_165.1150 0.002
loss_139.7750 0.002
fragment_345.3850 0.002
loss_83.9450 0.002
fragment_401.2150 0.002
loss_135.7150 0.001
fragment_349.4450 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 6 100 100 0
Organooxygen compound 5 83.3 95.7 12.4
Alcohol 1 16.7 15.8 0.8
Secondary alcohol 1 16.7 7.7 9.0
1-hydroxy-4-unsubstituted benzenoid 1 16.7 1.7 14.9
Benzenoid 1 16.7 22.0 5.3
Carbonyl group 1 16.7 20 3.3
Organoheterocyclic compound 1 16.7 15.0 1.6
Oxacycle 1 16.7 18.7 2.0

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_247_Isoeugenitol 207.0657 206.0584 None 1.000 0.509
LDB_79_17(21)-Hopen-3-one 425.3707 424.3634 None 1.000 0.181
LDB_66_Isoeugenitol 207.0670 206.0598 None 1.000 0.261
LDB_69_Eugenitol 207.0673 206.0600 None 1.000 0.305
LDB_445_Merochlorophaeic acid 485.1578 484.1505 None 0.591 0.115
LDB_565_Merochlorophaeic acid 485.1578 484.1505 None 0.483 0.064

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.