Mass2Motif: motif_11

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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: Alkyl aromatic substructure – indicative for aromatic ring with 2-carbon alkyl chain attached i.e. phenylethene fragment from ethylbenzene as a result of the fragmentation process.

Short Annotation: Alkyl aromatic substructure – indicative for aromatic ring with 2-carbon alkyl chain attached i.e. phenylethene fragment from ethylbenzene as a result of the fragmentation process.

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_105.0675 0.838
  • CCc1ccccc1 (12)
  • Cc1ccc(C)cc1 (2)
  • CCC1=CCCCC1 (1)
  • CC1CCCC1(C)C (1)
  • Cc1cccc(C)c1 (1)
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  • C=CC(C)=CC(C)C (1)
  • CC1CCCC(C)C1 (1)
  • CCC=CC=C(C)C (1)
fragment_79.0525 0.120
  • c1ccccc1 (2)
  • C1=CCCCC1 (1)
  • C=CC=C(C)C (1)
fragment_53.0375 0.042

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 15 65.2 78.1 12.9
Organic nitrogen compound 11 47.8 60.8 13.0
Organonitrogen compound 11 47.8 60.8 12.9
Organic oxygen compound 11 47.8 69.8 21.9
Organooxygen compound 11 47.8 68.4 20.5
Organopnictogen compound 10 43.5 46.6 3.1
Organic oxide 10 43.5 62.0 18.5
Benzenoid 9 39.1 45.0 5.9
Carbonyl group 8 34.8 41.3 6.5
Monocyclic benzene moiety 8 34.8 26.6 8.1
Carboxylic acid derivative 7 30.4 35.2 4.8
Carboxamide group 6 26.1 24.1 2.0
Aromatic homomonocyclic compound 5 21.7 9.6 12.1
Secondary carboxylic acid amide 5 21.7 15.3 6.5
Organoheterocyclic compound 5 21.7 38.0 16.3
1-hydroxy-2-unsubstituted benzenoid 5 21.7 8.9 12.9
Amine 4 17.4 25.0 7.7
Azacycle 4 17.4 46.4 29.0
Oxacycle 4 17.4 27.5 10.1
1-hydroxy-4-unsubstituted benzenoid 4 17.4 5.3 12.1
Phenol 4 17.4 6.8 10.6
Ketone 4 17.4 11.9 5.5
Monocarboxylic acid or derivatives 3 13.0 19.7 6.6
Tertiary carboxylic acid amide 3 13.0 12.0 1.1
Aromatic heteromonocyclic compound 3 13.0 14.3 1.2
N-acyl-alpha amino acid or derivatives 3 13.0 6.4 6.7
Vinylogous acid 3 13.0 5.4 7.7
Aryl alkyl ketone 3 13.0 3.2 9.8
Aryl ketone 3 13.0 4.6 8.5
Alkyl aryl ether 3 13.0 24.7 11.7
Ether 3 13.0 30.9 17.9
Aromatic heteropolycyclic compound 3 13.0 40.3 27.3
Secondary aliphatic amine 2 8.7 4.4 4.3
Diphenylmethane 2 8.7 2.1 6.6
Secondary amine 2 8.7 5.3 3.4
Amino acid or derivatives 2 8.7 10.7 2.0
Carboxylic acid ester 2 8.7 13.9 5.2
Fatty acyl 2 8.7 5.9 2.8
Tertiary amine 2 8.7 14.6 5.9
Tertiary aliphatic amine 2 8.7 13.7 5.0
N-substituted-alpha-amino acid 2 8.7 1.3 7.4
Alpha-amino acid or derivatives 2 8.7 9.6 0.9
Pyrrolidine carboxylic acid or derivatives 2 8.7 2.1 6.6
N-acyl-piperidine 2 8.7 3.4 5.3
Pyrrolidine 2 8.7 5.8 2.9
Piperidinecarboxamide 2 8.7 2.0 6.7
Pyrrolidine-2-carboxamide 2 8.7 0.7 8.0
Toluene 2 8.7 2.3 6.4
Piperidine 2 8.7 9.4 0.7
Hybrid peptide 2 8.7 1.0 7.7
Alpha-amino acid amide 2 8.7 4.1 4.6
Secondary alcohol 2 8.7 14.3 5.6
Alcohol 2 8.7 18.9 10.2
Oxolane 2 8.7 2.2 6.5
Aliphatic heteropolycyclic compound 2 8.7 3.5 5.2
Methoxybenzene 2 8.7 7.9 0.8
Benzoyl 2 8.7 7.2 1.5
Phenoxy compound 2 8.7 11.4 2.7
Phenol ether 2 8.7 13.0 4.3
Phenylketone 2 8.7 0.2 8.5
Alkyl-phenylketone 2 8.7 1.0 7.7
Anisole 2 8.7 13.4 4.7
Heteroaromatic compound 2 8.7 36.8 28.1
Lactone 2 8.7 12.7 4.0
Aldehyde 2 8.7 1.1 7.6
Aralkylamine 1 4.3 10.5 6.1
Fatty acid ester 1 4.3 2.5 1.8
Carbamic acid ester 1 4.3 1.7 2.7
Carbonic acid derivative 1 4.3 2.6 1.8
Pyrrolidine carboxylic acid 1 4.3 1.4 2.9
Alanine or derivatives 1 4.3 1.3 3.0
Carboximidic acid 1 4.3 3.9 0.4
Acetal 1 4.3 4.4 0.1
Sesquiterpenoid 1 4.3 0.4 4.0
Carboximidic acid derivative 1 4.3 4.9 0.6
Meta-dioxane 1 4.3 0.2 4.1
Oxepane 1 4.3 0.3 4.0
Ketal 1 4.3 0.9 3.5
Cinnamic acid amide 1 4.3 0.1 4.2
Catechol 1 4.3 0.8 3.6
Nitrile 1 4.3 1.0 3.4
Hydroxycinnamic acid or derivatives 1 4.3 0.3 4.0
Carbonitrile 1 4.3 1.0 3.4
Cyanide 1 4.3 0.1 4.2
Phenylpropane 1 4.3 1.6 2.7
Resorcinol 1 4.3 0.4 4.0
Stilbene 1 4.3 0.4 3.9
Alpha-methyldeoxybenzoin flavonoid 1 4.3 0.0 4.3
N-acyl-amine 1 4.3 2.3 2.1
Fatty amide 1 4.3 3.0 1.3
Valine or derivatives 1 4.3 1.3 3.0
Halobenzene 1 4.3 6.1 1.8
Organohalogen compound 1 4.3 14.1 9.7
Organofluoride 1 4.3 5.2 0.8
1-phenylazetidine 1 4.3 0.1 4.3
Aryl fluoride 1 4.3 3.2 1.1
Fluorobenzene 1 4.3 2.1 2.2
Aromatic alcohol 1 4.3 1.9 2.5
2-phenylazetidine 1 4.3 0.1 4.3
Azetidine 1 4.3 0.7 3.6
Aryl halide 1 4.3 10.8 6.4
Monobactam 1 4.3 0.2 4.2
Benzopyran 1 4.3 10.7 6.4
Carboxylic acid 1 4.3 13.3 8.9
Coumarin 1 4.3 5.6 1.2
N-acyl-alpha-amino acid 1 4.3 4.4 0.0
Pyranone 1 4.3 10.1 5.7
3-phenylpropanoic-acid 1 4.3 1.4 2.9
Pyran 1 4.3 10.7 6.3
1-benzopyran 1 4.3 10.7 6.4
Phenylalanine or derivatives 1 4.3 1.6 2.7
Amphetamine or derivatives 1 4.3 2.8 1.6
Chromone 1 4.3 3.1 1.2
2,2-dimethyl-1-benzopyran 1 4.3 1.5 2.8
Dibenzocycloheptene 1 4.3 0.1 4.2
Aromatic homopolycyclic compound 1 4.3 2.3 2.0
Triazole 1 4.3 0.2 4.1
Azole 1 4.3 8.1 3.7
1,2,3-triazole 1 4.3 0.1 4.2
Benzotriazole 1 4.3 0.1 4.3
Primary aliphatic amine 1 4.3 2.8 1.5
Aliphatic homopolycyclic compound 1 4.3 3.7 0.7
Cinnamylphenol 1 4.3 0.3 4.1
Polyol 1 4.3 4.9 0.5
Butyrophenone 1 4.3 0.6 3.8
Benzenetriol 1 4.3 0.1 4.2
Phloroglucinol derivative 1 4.3 0.0 4.3
Acylphloroglucinol derivative 1 4.3 0.0 4.3
2'-hydroxy-dihydrochalcone 1 4.3 0.0 4.3
Cyclohexenone 1 4.3 2.3 2.0
Gamma butyrolactone 1 4.3 1.0 3.3
Spironolactone 1 4.3 0.1 4.3
Cyclic ketone 1 4.3 5.2 0.9

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
CCMSLIB00000085041.ms 316.2060 316.2060 MLS001076126-01! M+H 0.458 0.838
CCMSLIB00000579496.ms 122.0600 122.0600 Benzamid M+H 0.163 0.120
CCMSLIB00000579493.ms 122.0964 122.0964 "2,6-Xylidine" M+H 0.140 0.838
CCMSLIB00000085048.ms 354.2428 354.2428 MLS000859910-01! M+H 0.090 0.838
CCMSLIB00000080364.ms 501.3071 501.3071 MLS001142815-01!tert-butyl (2S)-2-[4-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate M+H 0.087 0.838
CCMSLIB00000001641.ms 396.2744 396.2744 Saliniketal A M+H 0.083 0.954
CCMSLIB00000085205.ms 309.1234 309.1234 MLS002172487-01!Tyrphostin AG 698 M+H 0.081 0.838
CCMSLIB00000078774.ms 273.1121 273.1121 NCGC00160149-01!(R)-ANGOLENSIN M+H 0.080 0.838
CCMSLIB00000080382.ms 429.2860 429.2860 MLS001141084-01!N-[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]-1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carboxamide M+H 0.079 0.838
CCMSLIB00000006301.ms 410.1562 410.1562 Ezetimibe M+H 0.069 0.838
CCMSLIB00000080369.ms 424.1755 424.1755 MLS001141321-01!(2S)-2-[[2-(4-butyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid M+H 0.067 0.838
CCMSLIB00000079764.ms 400.1755 400.1755 "MLS001032303-01!2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]-N-[2-(4-methoxyphenyl)ethyl]acetamide" M+H 0.066 0.838
CCMSLIB00000084998.ms 210.1125 210.1125 MLS002153439-01!alpha-Methyl-DL-tyrosine methyl ester hydrochloride7361-31-1 M+H 0.066 0.838
CCMSLIB00000579660.ms 278.1903 278.1903 0534_Amitriptyline M+H 0.065 0.838
CCMSLIB00000085814.ms 302.1751 302.1751 MLS001148084-01!Duvadilan M+H 0.065 0.838
CCMSLIB00000001615.ms 323.2581 323.2581 Pacificanone A M+H 0.064 0.838
CCMSLIB00000579579.ms 134.0713 134.0713 0291_5-Methyl-1H-benzotriazole M+H 0.063 0.120
CCMSLIB00000085108.ms 180.1747 180.1747 MLS001332605-01!Memantine hydrochloride41100-52-1 M+H 0.061 0.838
CCMSLIB00000005246.ms 207.1380 207.1380 IbuprofenLysine M+H 0.059 0.838
CCMSLIB00000579751.ms 311.2006 311.2006 Gestoden M+H 0.058 0.950
CCMSLIB00000079537.ms 259.0965 259.0965 "MLS000863605-01!3-phenyl-1-(2,4,6-trihydroxyphenyl)propan-1-one" M+H 0.056 0.838
CCMSLIB00000006244.ms 330.2064 330.2064 Trilostane M+H 0.054 0.838
CCMSLIB00000005508.ms 367.2268 367.2268 Drospirenone M+H 0.050 0.838

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: