Mass2Motif: motif_45

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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: Fragments indicative of a glycosylation – i.e. indicative for a sugar conjugation (in beer often related to glucose)

Short Annotation: Fragments indicative of a glycosylation – i.e. indicative for a sugar conjugation (in beer often related to glucose)

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 1.0000000000000004. 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_85.0275 0.725
fragment_68.0275 0.135
fragment_97.0275 0.113
  • CCc(c=O)cO (1)
fragment_127.0375 0.027
  • Cc1ccc(F)cc1F (1)
  • CC(CC=O)CC(=O)O (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Organic oxygen compound 3 100 69.8 30.2
Hydrocarbon derivative 3 100 78.1 21.9
Organooxygen compound 3 100 68.4 31.6
Heteroaromatic compound 3 100 36.8 63.2
Tertiary alcohol 2 66.7 5.5 61.1
Pyrimidine 2 66.7 4.5 62.2
Organic nitrogen compound 2 66.7 60.8 5.8
Alcohol 2 66.7 18.9 47.7
Azacycle 2 66.7 46.4 20.3
Organoheterocyclic compound 2 66.7 38.0 28.6
Organonitrogen compound 2 66.7 60.8 5.9
Benzenoid 2 66.7 45.0 21.7
Organic oxide 2 66.7 62.0 4.7
Alkyl aryl ether 2 66.7 24.7 41.9
Carbonyl group 2 66.7 41.3 25.3
Aromatic heteropolycyclic compound 2 66.7 40.3 26.4
Anisole 2 66.7 13.4 53.3
Ether 2 66.7 30.9 35.7
Carboxylic acid derivative 2 66.7 35.2 31.5
Halobenzene 1 33.3 6.1 27.2
Organohalogen compound 1 33.3 14.1 19.3
Phenylpropane 1 33.3 1.6 31.7
Organofluoride 1 33.3 5.2 28.2
Aryl fluoride 1 33.3 3.2 30.1
Fluorobenzene 1 33.3 2.1 31.2
Azole 1 33.3 8.1 25.3
Aromatic heteromonocyclic compound 1 33.3 14.3 19.1
Aromatic alcohol 1 33.3 1.9 31.5
Aryl halide 1 33.3 10.8 22.6
Halopyrimidine 1 33.3 0.3 33.0
1,2,4-triazole 1 33.3 0.7 32.6
Vinylogous acid 1 33.3 5.4 27.9
Alkylarylthioether 1 33.3 0.7 32.7
Lactam 1 33.3 10.3 23.0
Hydropyrimidine 1 33.3 0.6 32.7
Organosulfur compound 1 33.3 7.6 25.8
Tetrahydroisoquinoline 1 33.3 1.5 31.8
Pyrimidone 1 33.3 2.1 31.3
Phenol ether 1 33.3 13.0 20.4
Tertiary carboxylic acid amide 1 33.3 12.0 21.4
Aryl thioether 1 33.3 1.3 32.0
Sulfenyl compound 1 33.3 2.7 30.6
Carboxamide group 1 33.3 24.1 9.2
Hydroxypyrimidine 1 33.3 0.4 33.0
Thioether 1 33.3 3.2 30.1
Benzopyran 1 33.3 10.7 22.6
Glycosyl compound 1 33.3 2.4 31.0
Secondary alcohol 1 33.3 14.3 19.0
Acetal 1 33.3 4.4 28.9
Carboxylic acid 1 33.3 13.3 20.1
Polyol 1 33.3 4.9 28.5
Fatty acid ester 1 33.3 2.5 30.8
Carboxylic acid ester 1 33.3 13.9 19.4
O-glycosyl compound 1 33.3 1.7 31.7
Coumarin o-glycoside 1 33.3 0.1 33.3
Pyranone 1 33.3 10.1 23.2
Diaryl ether 1 33.3 0.8 32.5
Fatty acyl 1 33.3 5.9 27.4
Oxacycle 1 33.3 27.5 5.8
Monosaccharide 1 33.3 2.8 30.5
Oxane 1 33.3 3.4 30.0
Phenolic glycoside 1 33.3 0.6 32.7
Pyran 1 33.3 10.7 22.6
1-benzopyran 1 33.3 10.7 22.6
Saccharolipid 1 33.3 0.0 33.3
Coumarin-7-o-glycoside 1 33.3 0.0 33.3
Dicarboxylic acid or derivatives 1 33.3 4.2 29.2
Lactone 1 33.3 12.7 20.6

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 spectraPrecursor MassParent massAnnotationProbabilityOverlap Score
CCMSLIB00000005589.ms 350.1223 350.1223 Voriconazole M+H 0.171 0.027
CCMSLIB00000080323.ms 420.1588 420.1588 "MLS001075357-01!2-[2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one" M+H 0.114 0.113
CCMSLIB00000080470.ms 659.1607 659.1607 MLS000876756-01! M+H 0.078 0.027

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.

Result goes here: