Mass2Motif: motif_12

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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: 28 spectra, 17 molecules, 7 classes: 29.4% Cleavage Products of Depsides and Depsidones, 23.5% Depsidones, 11.8% Quinones, 11.8% Dibenzofuranes, 11.8% Paraconic acids, 5.9% Pulvinic Acid Derivatives, 5.9% Xanthones and bis-Xanthones

Short Annotation: 28 spectra, 17 molecules, 7 classes: 29.4% Cleavage Products of Depsides and Depsidones, 23.5% Depsidones, 11.8% Quinones, 11.8% Dibenzofuranes, 11.8% Paraconic acids, 5.9% Pulvinic Acid Derivatives, 5.9% Xanthones and bis-Xanthones

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 0.9296243338731728. 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
loss_59.0150 0.710
  • C.O=CO (10)
  • COC=O (4)
  • C=O.CO (3)
fragment_278.2750 0.052
loss_86.9550 0.029
loss_87.9250 0.016
fragment_277.3150 0.016
fragment_589.1850 0.013
loss_87.7250 0.010
fragment_277.5050 0.010
fragment_432.1150 0.009
fragment_753.4550 0.006
fragment_169.1650 0.006
fragment_319.0350 0.005
fragment_458.0950 0.005
loss_196.0750 0.005
fragment_344.0250 0.004
fragment_545.2050 0.003
fragment_207.2150 0.003
fragment_731.4750 0.003
fragment_754.4650 0.002
loss_158.0150 0.002
fragment_339.0050 0.002
fragment_571.1750 0.002
fragment_420.1450 0.002
  • CC(C)CC(NC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1)C(=O)O (1)
fragment_558.8750 0.002
fragment_198.4550 0.002
fragment_444.9750 0.002
fragment_79.4150 0.002
fragment_415.0850 0.002
fragment_492.4050 0.002
fragment_565.0950 0.002
fragment_64.7950 0.002
fragment_96.5450 0.001
fragment_465.1650 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 28 100 100 0
Organooxygen compound 28 100 91.8 8.2
Organic nitrogen compound 15 53.6 31.7 21.8
Organonitrogen compound 14 50 30.9 19.1
Organopnictogen compound 10 35.7 24.8 11.0
Benzenoid 9 32.1 27.2 4.9
Azacycle 6 21.4 14.0 7.5
Carbonyl group 4 14.3 20.5 6.2
Alcohol 4 14.3 12.0 2.3
Aromatic heteropolycyclic compound 3 10.7 15.4 4.7
Organoheterocyclic compound 3 10.7 14.6 3.9
Carboxamide group 2 7.1 1.5 5.7
Heteroaromatic compound 2 7.1 5.3 1.9
Aromatic homomonocyclic compound 1 3.6 0.1 3.4
Oxacycle 1 3.6 13.8 10.3

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_172_Norepanorin 879.2531 880.2604 None 0.614 0.058
LDB_589_allo-Pertusaric acid 365.2328 366.2401 None 0.520 0.158
LDB_161_Didymic acid 369.1702 370.1775 None 0.412 0.710
LDB_348_Rhizonic acid 195.0657 196.0730 None 0.311 0.710
LDB_311_Isoevernic acid 181.0501 182.0574 None 0.249 0.710
LDB_153_Parietinic acid 313.0348 314.0421 None 0.242 0.710
LDB_327_5-Chlorodivaricatinic acid 243.0424 244.0497 None 0.217 0.634
LDB_329_Dechlorodiploicin 386.9594 387.9667 None 0.192 0.710
LDB_580_Rhizonic acid 195.0657 196.0730 None 0.191 0.710
LDB_793_Isoevernic acid 181.0491 182.0564 None 0.189 0.710
LDB_740_Rhizonic acid 195.0689 196.0762 None 0.178 0.710
LDB_355_Pertusaric acid 365.2328 366.2401 None 0.176 0.071
LDB_553_Parietinic acid 313.0348 314.0421 None 0.158 0.710
LDB_636_Schizopeltic acid 357.0953 358.1026 None 0.151 0.710
LDB_610_Didymic acid 369.1672 370.1745 None 0.135 0.710
LDB_302_4-O-methylolivetolcarboxylic acid 237.1127 238.1200 None 0.118 0.710
LDB_565_5-Chlorodivaricatinic acid 243.0424 244.0497 None 0.113 0.556
LDB_462_Schizopeltic acid 357.0974 358.1047 None 0.102 0.710
LDB_483_Argopsin 395.0089 396.0162 None 0.092 0.710
LDB_478_Physodalic acid 415.0665 416.0738 None 0.084 0.694
LDB_689_Divaricatinic acid 209.0816 210.0889 None 0.083 0.710
LDB_426_Methoxyhaemoventosine 333.0610 334.0683 None 0.081 0.710
LDB_786_Secalonic acid F 637.1606 638.1679 None 0.075 0.710
LDB_32_Gangaleoidin 411.0038 412.0111 None 0.069 0.564
LDB_36_Argopsin 395.0089 396.0162 None 0.066 0.710
LDB_256_Schizopeltic acid 357.0974 358.1047 None 0.064 0.710
LDB_480_Didymic acid 369.1702 370.1775 None 0.057 0.710
LDB_626_Physodalic acid 415.0567 416.0639 None 0.054 0.710

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.