Mass2Motif: motif_29

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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: Oxygen-rich losses and fragments also occurring in hexose spectra – related to M2M 211 (hexose [glucose] conjugatation) – possibly hydrated-hexose loss?

Short Annotation: Oxygen-rich losses and fragments also occurring in hexose spectra – related to M2M 211 (hexose [glucose] conjugatation) – possibly hydrated-hexose loss?

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 1.0. 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_180.0625 0.629
  • OCC1OC(O)C(O)C(O)C1O (2)
  • O.OCC1OCC(O)C(O)C1O (1)
loss_198.0775 0.244
  • COc1cc(nc(n1)NC(N)=O)OC (1)
  • CC1OC(O)C(O)C(O)C1O.O.O (1)
  • O.O.OCC1OCC(O)C(O)C1O (1)
fragment_69.0325 0.067
  • CCCC=O (1)
fragment_81.0325 0.060

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 6 85.7 83.8 1.9
Organoheterocyclic compound 4 57.1 37.2 19.9
Organooxygen compound 4 57.1 68.7 11.5
Alcohol 4 57.1 21.0 36.2
Oxacycle 4 57.1 30.3 26.9
Oxane 4 57.1 9.2 47.9
Primary alcohol 4 57.1 9.9 47.2
Organic oxygen compound 4 57.1 71.2 14.1
Secondary alcohol 4 57.1 16.9 40.2
Polyol 4 57.1 10.5 46.7
Glycosyl compound 3 42.9 9.8 33.1
Organic oxide 3 42.9 59.3 16.4
Acetal 3 42.9 9.9 33.0
O-glycosyl compound 3 42.9 7.6 35.3
Organic nitrogen compound 3 42.9 55.2 12.3
Organopnictogen compound 3 42.9 53.3 10.4
Organonitrogen compound 3 42.9 54.9 12.1
Hexose monosaccharide 2 28.6 3.8 24.8
Monosaccharide 2 28.6 7.9 20.7
Aromatic heteropolycyclic compound 2 28.6 38.3 9.7
Ether 2 28.6 25.6 3.0
Aliphatic heteromonocyclic compound 2 28.6 2.4 26.1
Hemiacetal 2 28.6 0.4 28.2
Pyrimidine 2 28.6 5.6 23.0
Heteroaromatic compound 2 28.6 40.3 11.8
Azacycle 2 28.6 36.1 7.5
1-hydroxy-2-unsubstituted benzenoid 1 14.3 16.6 2.3
Anthracene 1 14.3 0.3 14.0
Aromatic alcohol 1 14.3 1.7 12.6
Vinylogous acid 1 14.3 9.7 4.6
C-glycosyl compound 1 14.3 0.7 13.6
Aryl ketone 1 14.3 5.0 9.3
1-hydroxy-4-unsubstituted benzenoid 1 14.3 11.7 2.6
Ketone 1 14.3 8.1 6.2
Dialkyl ether 1 14.3 4.6 9.6
Disaccharide 1 14.3 2.7 11.6
Imidazopyrimidine 1 14.3 1.9 12.4
6-aminopurine 1 14.3 1.5 12.8
6-alkylaminopurine 1 14.3 1.9 12.4
Secondary aliphatic/aromatic amine 1 14.3 3.5 10.8
Purine 1 14.3 1.9 12.4
Aminopyrimidine 1 14.3 3.5 10.8
Imidolactam 1 14.3 3.8 10.4
Azole 1 14.3 9.0 5.3
Imidazole 1 14.3 5.4 8.8
Fatty acyl glycoside of mono- or disaccharide 1 14.3 0.8 13.5
Alkyl glycoside 1 14.3 0.8 13.5
Carboxylic acid derivative 1 14.3 21.8 7.5
Pyridine carboxylic acid or derivatives 1 14.3 1.2 13.1
Organic sulfonic acid or derivatives 1 14.3 3.1 11.1
Propargyl-type 1,3-dipolar organic compound 1 14.3 5.6 8.7
Carboxamide group 1 14.3 9.6 4.7
Pyridinecarboxamide 1 14.3 0.1 14.1
Pyridine-2-sulfonamide 1 14.3 0.1 14.2
Aminosulfonyl compound 1 14.3 2.2 12.1
Alkyl aryl ether 1 14.3 21.6 7.3
Nicotinamide 1 14.3 0.1 14.2
Tertiary carboxylic acid amide 1 14.3 5.0 9.3
Organosulfur compound 1 14.3 7.2 7.1
Organosulfonic acid or derivatives 1 14.3 3.1 11.1
Carboximidic acid derivative 1 14.3 2.6 11.7
Aromatic heteromonocyclic compound 1 14.3 14.8 0.5
Sulfonyl 1 14.3 3.8 10.4
Sulfonylurea 1 14.3 0.1 14.1
Organic 1,3-dipolar compound 1 14.3 5.6 8.7
Fatty acyl 1 14.3 4.8 9.5
Aliphatic acyclic compound 1 14.3 5.3 8.9
Gamma amino acid or derivatives 1 14.3 0.4 13.9
Straight chain fatty acid 1 14.3 0.3 14.0
Monocarboxylic acid or derivatives 1 14.3 15.9 1.6
Amine 1 14.3 27.0 12.7
Primary aliphatic amine 1 14.3 7.4 6.9
Amino fatty acid 1 14.3 1.2 13.1
Primary amine 1 14.3 11.4 2.8
Amino acid 1 14.3 6.8 7.5
Carbonyl group 1 14.3 26.6 12.3
Fatty acid 1 14.3 2.4 11.9
Carboxylic acid 1 14.3 12.7 1.6
Oligosaccharide 1 14.3 0.3 14.0

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
ipb_0098.ms 419.1337 419.1337 ipb_0098 0.296 0.873
mpi_0107.ms 343.1235 343.1235 mpi_0107 0.201 0.628
mpi_0079.ms 382.1721 382.1721 mpi_0079 0.101 0.628
eawag_0038.ms 411.1081 411.1081 eawag_0038 0.085 0.244
washington_0400.ms 611.1971 611.1971 washington_0400 0.068 0.244
riken_0530.ms 104.0711 104.0711 riken_0530 0.065 0.067
mpi_0095.ms 851.2639 851.2639 mpi_0095 0.057 0.873

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.