Mass2Motif: motif_89

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: 5 spectra, 4 molecules, 3 classes: 50.0% Quinones, 25.0% N-Containing Compounds, 25.0% Paraconic acids

Short Annotation: 5 spectra, 4 molecules, 3 classes: 50.0% Quinones, 25.0% N-Containing Compounds, 25.0% Paraconic acids

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 0.9632846147742088. 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_267.1050 0.043
loss_19.0450 0.041
fragment_537.0750 0.041
fragment_152.0650 0.041
loss_103.0050 0.041
loss_83.0350 0.041
fragment_347.2250 0.041
loss_37.0550 0.030
fragment_519.0750 0.030
fragment_411.2350 0.030
loss_19.0150 0.030
loss_47.0350 0.023
fragment_509.0850 0.023
  • Cc1cc(O)c2C(=O)c3c(O)cc(O)c(-c4ccc(O)c5C(=O)c6c(O)cccc6C(=O)c45)c3C(=O)c2c1 (1)
loss_71.0350 0.023
fragment_485.0850 0.023
  • ccc1cC(=O)c2c(C1=O)c(O)cc(O)c2-c1c(O)cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c21 (1)
fragment_365.2350 0.022
loss_65.0250 0.022
loss_73.9950 0.020
fragment_181.0650 0.020
fragment_153.0750 0.018
loss_65.0550 0.017
fragment_491.0750 0.017
  • Cc1ccc2C(=O)c3ccc(O)c(c3C(=O)c2c1)-c1c(O)cc(O)c2C(=O)c3c(O)cccc3C(=O)c21 (1)
fragment_209.0650 0.017
  • O=C1c2ccccc2C(=O)c2ccccc21 (1)
fragment_355.1450 0.016
loss_156.0950 0.016
fragment_257.0450 0.015
loss_103.0250 0.014
fragment_453.0950 0.014
  • Cc1ccc2C(=O)c3c(O)cc(O)c(-cc4cC(=O)c5c(O)cc(C)cc5C4=O)c3C(=O)c2c1 (1)
loss_93.0450 0.012
fragment_463.0750 0.012
fragment_227.0750 0.011
  • Cc1cc(O)cc(c1)C(=O)c1cccc(O)c1 (1)
loss_101.9950 0.011
loss_117.0450 0.011
fragment_439.0850 0.011
  • cc1cC(=O)c2c(O)ccc(c2C1=O)-c1c(O)ccc2C(=O)c3c(O)cc(C)cc3C(=O)c21 (1)
loss_141.0350 0.010
fragment_415.0850 0.010
fragment_283.0650 0.009
fragment_249.0950 0.008
fragment_91.9750 0.006
loss_120.0250 0.006
fragment_284.1350 0.006
fragment_383.2450 0.006
loss_47.0150 0.006
loss_127.0050 0.006
fragment_135.0450 0.006
fragment_151.0550 0.005
loss_104.0150 0.005
fragment_121.0350 0.005
loss_109.0150 0.005
fragment_321.2450 0.005
  • C=C1CC(CCCCCCCCCCCCCC(C)=O)OC1=O (1)
loss_134.0350 0.005
fragment_363.1750 0.004
loss_148.0550 0.004
loss_125.0450 0.004
fragment_305.2150 0.004
  • C=C1C(=O)OC(CCCCCCCCCCCCC)C1C=O (1)
fragment_128.0650 0.004
fragment_89.4250 0.004
fragment_375.2250 0.004
loss_55.0350 0.004
loss_175.0250 0.003
fragment_255.2350 0.003
  • CC(=O)CCCCCCCCCCCCCCO (1)
fragment_123.0450 0.002
fragment_315.1950 0.002
  • C=C(C=O)C(C=O)CCCCCCCCCCCCCCC=O (1)
loss_115.0650 0.002
loss_178.0250 0.001
fragment_237.0550 0.001
  • Cc1ccc2C(=O)c3c(O)cccc3C(=O)c2c1 (1)
loss_164.0150 0.001
  • O.O=Cc1cccc(O)c1C=O (1)
fragment_91.0550 0.001
  • Cc1ccccc1 (1)
fragment_79.0550 0.001
fragment_109.0950 0.001
fragment_119.0850 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 5 100 100 0
Organooxygen compound 5 100 95.7 4.3
Carbonyl group 1 20 20 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_664_Skyrin 556.1244 555.1171 None 1.000 0.387
LDB_252_Roccanin 511.2321 510.2248 None 1.000 0.108
LDB_684_Pertusaric acid 430.2569 429.2496 None 0.982 0.241
LDB_673_Chrysophanol 255.0657 254.0584 None 0.845 0.219
LDB_203_Roccanin 999.4745 998.4672 None 0.075 0.078

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.