Mass2Motif: motif_51

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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? [ClassyFire - Relevant terms - Substituents: O-glycosyl compound, Hexose monosaccharide, Polyol]

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 0.9999999999999999. 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 0.832
  • OCC1OC(O)C(O)C(O)C1O (2)
  • Cn1c(=O)c2ncnc2n(C)c1=O (1)
  • NC(Cc1cccc(O)c1)C(=O)O (1)
  • Cn1cnc2c1c(=O)nc(=O)n2C (1)
  • CC(=O)O.CC(=O)O.CC(=O)O (1)
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fragment_69.0325 0.089
  • CC=CC=O (1)
  • cccc=O (1)
fragment_81.0325 0.079

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 5 55.6 78.1 22.6
Organopnictogen compound 3 33.3 46.6 13.3
Secondary alcohol 3 33.3 14.3 19.0
Acetal 3 33.3 4.4 28.9
Polyol 3 33.3 4.9 28.5
O-glycosyl compound 3 33.3 1.7 31.7
Organic oxide 3 33.3 62.0 28.7
Organic nitrogen compound 3 33.3 60.8 27.5
Alcohol 3 33.3 18.9 14.4
Oxacycle 3 33.3 27.5 5.8
Oxane 3 33.3 3.4 30.0
Primary alcohol 3 33.3 5.5 27.8
Organoheterocyclic compound 3 33.3 38.0 4.7
Aromatic heteropolycyclic compound 3 33.3 40.3 7.0
Organonitrogen compound 3 33.3 60.8 27.4
Benzenoid 2 22.2 45.0 22.8
Vinylogous amide 2 22.2 4.9 17.4
Hexose monosaccharide 2 22.2 0.7 21.5
Ketone 2 22.2 11.9 10.4
Monosaccharide 2 22.2 2.8 19.4
Phenolic glycoside 2 22.2 0.6 21.6
Heteroaromatic compound 2 22.2 36.8 14.6
Organic oxygen compound 2 22.2 69.8 47.5
Carbonyl group 2 22.2 41.3 19.1
Organooxygen compound 2 22.2 68.4 46.1
Amine 1 11.1 25.0 13.9
Aryl alkyl ketone 1 11.1 3.2 7.9
Primary aromatic amine 1 11.1 3.3 7.8
Furan 1 11.1 2.2 8.9
Phenoxy compound 1 11.1 11.4 0.2
Aryl ketone 1 11.1 4.6 6.5
Monocyclic benzene moiety 1 11.1 26.6 15.5
Phenol ether 1 11.1 13.0 1.9
Benzofuran 1 11.1 1.8 9.3
Primary amine 1 11.1 6.3 4.8
Aldehyde 1 11.1 1.1 10.0
Tertiary carboxylic acid amide 1 11.1 12.0 0.8
Toluene 1 11.1 2.3 8.8
Anilide 1 11.1 1.6 9.5
Aromatic homomonocyclic compound 1 11.1 9.6 1.5
Carboxamide group 1 11.1 24.1 13.0
Carboxylic acid derivative 1 11.1 35.2 24.1
Aliphatic heteromonocyclic compound 1 11.1 2.2 8.9
Tetrahydrofuran 1 11.1 0.8 10.3
C-glycosyl compound 1 11.1 0.3 10.8
Disaccharide 1 11.1 0.4 10.7
Ketal 1 11.1 0.9 10.2
Benzopyran 1 11.1 10.7 0.4
Naphthopyran 1 11.1 0.1 11.0
Chromane 1 11.1 1.8 9.3
2-naphthol 1 11.1 0.2 10.9
Alkyl aryl ether 1 11.1 24.7 13.6
Pyran 1 11.1 10.7 0.4
1-benzopyran 1 11.1 10.7 0.4
Ether 1 11.1 30.9 19.8
2,2-dimethyl-1-benzopyran 1 11.1 1.5 9.6
Naphthalene 1 11.1 1.9 9.2
Imidazole 1 11.1 4.0 7.1
Lactam 1 11.1 10.3 0.8
N-substituted imidazole 1 11.1 3.2 7.9
Alkaloid or derivatives 1 11.1 1.1 10.0
Azole 1 11.1 8.1 3.0
Pyrimidone 1 11.1 2.1 9.0
Pyrimidine 1 11.1 4.5 6.6
Urea 1 11.1 2.8 8.3
6-oxopurine 1 11.1 0.5 10.6
Purinone 1 11.1 0.4 10.7
Azacycle 1 11.1 46.4 35.3
Xanthine 1 11.1 0.4 10.7

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
CCMSLIB00000075011.ms 898.3400 898.3400 Mureidomycin C M+H 0.156 0.832
CCMSLIB00000080258.ms 430.1496 430.1496 MLS000563049-01! M+H 0.151 0.832
CCMSLIB00000579829.ms 204.1383 204.1383 0462_Crotamiton M+H 0.150 0.089
CCMSLIB00000081802.ms 365.1054 365.1054 sucrose M+Na 0.118 0.832
CCMSLIB00000078859.ms 439.1599 439.1599 Glaucolide B M+H 0.105 0.832
CCMSLIB00000579629.ms 279.1452 279.1452 Pentoxifylline M+H 0.091 0.832
CCMSLIB00000081257.ms 407.1700 407.1700 (2R,3R,4S,6R)-2-((5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromen-6-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol M+H 0.064 0.832
CCMSLIB00000078958.ms 279.1452 279.1452 LOMIFYLLINE [M+H] 0.060 0.832
CCMSLIB00000001645.ms 445.1129 445.1129 Enterocin M+H 0.052 0.089

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: