Mass2Motif: motif_52

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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: Fragment indicative for aromatic compounds related to methylbenzene substructure (C7H7 fragment)

Short Annotation: Fragment indicative for aromatic compounds related to methylbenzene substructure (C7H7 fragment)

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
fragment_91.0525 1.000
  • Cc1ccccc1 (34)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 31 91.2 78.1 13.0
Organic nitrogen compound 28 82.4 60.8 21.5
Organopnictogen compound 27 79.4 46.6 32.8
Organonitrogen compound 27 79.4 60.8 18.6
Organic oxygen compound 21 61.8 69.8 8.0
Organooxygen compound 18 52.9 68.4 15.4
Organic oxide 16 47.1 62.0 14.9
Aromatic homomonocyclic compound 16 47.1 9.6 37.5
Monocyclic benzene moiety 15 44.1 26.6 17.5
Azacycle 14 41.2 46.4 5.2
Amine 13 38.2 25.0 13.2
Aromatic heteromonocyclic compound 11 32.4 14.3 18.1
Benzenoid 11 32.4 45.0 12.6
Tertiary amine 10 29.4 14.6 14.8
Carboxylic acid derivative 9 26.5 35.2 8.7
Aralkylamine 9 26.5 10.5 16.0
Heteroaromatic compound 8 23.5 36.8 13.3
Benzylamine 8 23.5 1.0 22.6
Tertiary aliphatic amine 8 23.5 13.7 9.8
Carbonyl group 7 20.6 41.3 20.7
Organoheterocyclic compound 6 17.6 38.0 20.4
Carboxamide group 6 17.6 24.1 6.5
Imidolactam 5 14.7 3.8 10.9
Propargyl-type 1,3-dipolar organic compound 5 14.7 9.9 4.8
Benzoyl 4 11.8 7.2 4.5
Carboxylic acid ester 4 11.8 13.9 2.2
Organosulfur compound 4 11.8 7.6 4.2
Phenylmethylamine 4 11.8 0.8 11.0
Ether 4 11.8 30.9 19.2
Tertiary carboxylic acid amide 4 11.8 12.0 0.2
Organic 1,3-dipolar compound 4 11.8 9.9 1.8
Dialkylarylamine 4 11.8 3.4 8.3
Benzyloxycarbonyl 3 8.8 0.2 8.6
Azole 3 8.8 8.1 0.7
Aromatic heteropolycyclic compound 3 8.8 40.3 31.5
Phenylbenzamine 3 8.8 0.1 8.8
Tertiary aliphatic/aromatic amine 3 8.8 2.2 6.6
Aniline or substituted anilines 3 8.8 3.6 5.3
Carboximidamide 3 8.8 2.0 6.8
N-substituted imidazole 3 8.8 3.2 5.6
Benzenesulfonamide 3 8.8 1.9 7.0
Organosulfonic acid amide 3 8.8 2.6 6.3
Aminosulfonyl compound 3 8.8 3.1 5.7
Organosulfonic acid or derivatives 3 8.8 3.6 5.3
Sulfonyl 3 8.8 4.0 4.9
Organic sulfonic acid or derivatives 3 8.8 3.6 5.3
Benzenesulfonyl group 3 8.8 2.7 6.2
Organohalogen compound 3 8.8 14.1 5.2
Organochloride 3 8.8 8.7 0.1
Benzoate ester 2 5.9 1.5 4.4
Dicarboxylic acid or derivatives 2 5.9 4.2 1.7
Pyrimidine 2 5.9 4.5 1.4
Aminopyrimidine 2 5.9 2.3 3.6
Imidazole 2 5.9 4.0 1.8
Primary aromatic amine 2 5.9 3.3 2.6
Alkyl aryl ether 2 5.9 24.7 18.8
Primary amine 2 5.9 6.3 0.4
Pyrrolidine 2 5.9 5.8 0.1
N-alkylpyrrolidine 2 5.9 2.2 3.6
Carboxylic acid amidine 2 5.9 0.9 5.0
Amidine 2 5.9 1.0 4.9
2-imidazoline 2 5.9 0.7 5.1
N-benzylpiperidine 2 5.9 0.3 5.6
Benzamide 2 5.9 1.8 4.1
Amino acid or derivatives 2 5.9 10.7 4.8
Monocarboxylic acid or derivatives 2 5.9 19.7 13.8
Toluene 2 5.9 2.3 3.5
Alkyl halide 2 5.9 3.3 2.6
Alkyl chloride 2 5.9 1.2 4.6
Dialkyl ether 2 5.9 7.7 1.8
Carboxylic acid 1 2.9 13.3 10.3
Benzoic acid 1 2.9 1.3 1.6
Isoxazole 1 2.9 0.5 2.4
Oxacycle 1 2.9 27.5 24.6
Carboxylic acid hydrazide 1 2.9 0.4 2.5
Thiocarbamic acid derivative 1 2.9 0.1 2.8
Carbonic acid derivative 1 2.9 2.6 0.4
Sulfenyl compound 1 2.9 2.7 0.2
Quinazolinamine 1 2.9 0.4 2.6
Secondary aliphatic/aromatic amine 1 2.9 1.4 1.6
Hypoxanthine 1 2.9 0.1 2.8
Lactam 1 2.9 10.3 7.4
Pyrrolidone 1 2.9 1.1 1.9
2-pyrrolidone 1 2.9 1.0 1.9
Tetralin 1 2.9 1.5 1.5
Phenylpropylamine 1 2.9 0.1 2.9
N,n-dialkyl-m-toluamide 1 2.9 0.0 2.9
Benzoic acid or derivatives 1 2.9 3.3 0.3
P-toluenesulfonamide 1 2.9 0.3 2.6
Phenylpropane 1 2.9 1.6 1.3
Fatty acid ester 1 2.9 2.5 0.4
Fatty acyl 1 2.9 5.9 3.0
Aminopyridine 1 2.9 0.7 2.2
Pyridine 1 2.9 8.5 5.6
1-hydroxy-2-unsubstituted benzenoid 1 2.9 8.9 5.9
Vinylogous acid 1 2.9 5.4 2.4
Secondary alcohol 1 2.9 14.3 11.4
Salicylamide 1 2.9 0.3 2.6
Secondary aliphatic amine 1 2.9 4.4 1.4
Alcohol 1 2.9 18.9 16.0
Aromatic alcohol 1 2.9 1.9 1.1
Phenol 1 2.9 6.8 3.9
Primary carboxylic acid amide 1 2.9 1.3 1.6
Secondary amine 1 2.9 5.3 2.3
1,2-aminoalcohol 1 2.9 3.3 0.4
Phenylacetamide 1 2.9 0.8 2.2
Xylene 1 2.9 0.8 2.1
Alpha-amino acid ester 1 2.9 1.5 1.4
M-xylene 1 2.9 0.7 2.2
Alanine or derivatives 1 2.9 1.3 1.6
Anilide 1 2.9 1.6 1.3
Methyl ester 1 2.9 2.3 0.6
Acetylide 1 2.9 0.6 2.3
Hydropyrimidine 1 2.9 0.6 2.4
2,5-dihydropyrimidine 1 2.9 0.1 2.9
Cyclic carboximidic acid 1 2.9 1.8 1.2
N,n-disubstituted p-toluenesulfonamide 1 2.9 0.0 2.9
Carbamic acid ester 1 2.9 1.7 1.3
Ketone 1 2.9 11.9 8.9
Alpha-chloroketone 1 2.9 0.2 2.8
Alpha-haloketone 1 2.9 0.2 2.8
Amphetamine or derivatives 1 2.9 2.8 0.2
Dibenzocycloheptene 1 2.9 0.1 2.8
Aromatic homopolycyclic compound 1 2.9 2.3 0.6
Phenoxy compound 1 2.9 11.4 8.4
Aryl phosphotriester 1 2.9 0.0 2.9
Chloroacetamide 1 2.9 0.1 2.8
Organic oxoazanium 1 2.9 1.3 1.6
Organic zwitterion 1 2.9 1.1 1.8
Secondary carboxylic acid amide 1 2.9 15.3 12.3
Nitroaromatic compound 1 2.9 1.1 1.9
Aryl chloride 1 2.9 7.2 4.3
Aminopyrazine 1 2.9 0.1 2.8
Imine 1 2.9 1.6 1.3
Aryl halide 1 2.9 10.8 7.8

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
CCMSLIB00000579909.ms 313.1434 313.1434 Phthals?_urebenzbutylester M+H 0.558 1.000
CCMSLIB00000579797.ms 257.0808 257.0808 Monobenzyl phthalate M+H 0.500 1.000
CCMSLIB00000085274.ms 232.1081 232.1081 MLS002154005-01!Isocarboxazid59-63-2 M+H 0.460 1.000
CCMSLIB00000085062.ms 188.1434 188.1434 MLS002153281-01! M+H 0.428 1.000
CCMSLIB00000579907.ms 252.1417 252.1417 0138_Prosulfocarb M+H 0.393 1.000
CCMSLIB00000086172.ms 236.1182 236.1182 MLS000701321-01!N-benzyl-N-(4-quinazolinyl)amine M+H 0.383 1.000
CCMSLIB00000579746.ms 288.1747 288.1747 Tribenzylamin M+H 0.338 1.000
CCMSLIB00000084960.ms 242.1036 242.1036 MLS000859930-01!O6-Benzylguanine M+H 0.314 1.000
CCMSLIB00000085098.ms 176.1070 176.1070 MLS001074862-01!1-Benzyl-2-pyrrolidinone M+H 0.245 1.000
CCMSLIB00000085250.ms 266.1652 266.1652 MLS002153486-01! M+H 0.245 1.000
CCMSLIB00000085837.ms 292.2060 292.2060 "MLS002153397-01!L-687,384 hydrochloride" M+H 0.243 1.000
CCMSLIB00000085118.ms 266.1652 266.1652 MLS001148180-01!ANTAZOLINE PHOSPHATE M+H 0.216 1.000
CCMSLIB00000085725.ms 159.0917 159.0917 MLS000069473-01! M+H 0.170 1.000
CCMSLIB00000085875.ms 282.2216 282.2216 MLS001148462-01!alverine M+H 0.155 1.000
CCMSLIB00000084915.ms 277.1699 277.1699 MLS002222228-01!6153-33-9 M+H 0.149 1.000
CCMSLIB00000085028.ms 173.1073 173.1073 MLS001074953-01!1-Benzyl-2-methylimidazole M+H 0.147 0.997
CCMSLIB00000086136.ms 192.1383 192.1383 "MLS001333179-01!N,N-Diethyl-3-methylbenzamide134-62-3" M+H 0.145 1.000
CCMSLIB00000579529.ms 172.0427 172.0427 0315_p-Toluenesulfonamide M+H 0.141 1.000
CCMSLIB00000085044.ms 264.1958 264.1958 MLS001148168-01!BUTETHAMATE CITRATE M+H 0.140 1.000
CCMSLIB00000085595.ms 340.2383 340.2383 MLS002153442-01!U-101958 maleate salt M+H 0.123 1.000
CCMSLIB00000579598.ms 329.1860 329.1860 Labetalol M+H 0.119 1.000
CCMSLIB00000579896.ms 326.1751 326.1751 2329_Benalaxyl M+H 0.115 1.000
CCMSLIB00000085375.ms 160.1121 160.1121 MLS001076511-01!PARGYLINE HYDROCHLORIDE306-07-0 M+H 0.112 0.996
CCMSLIB00000579648.ms 200.0740 200.0740 N-Ethyl-o-toluenesulfonamide M+H 0.112 1.000
CCMSLIB00000579568.ms 219.1128 219.1128 0276_Primidone M+H 0.111 1.000
CCMSLIB00000085369.ms 256.1366 256.1366 "MLS001240218-01!4-Methyl-N,N-dipropyl-benzenesulfonamide" M+H 0.086 0.997
CCMSLIB00000085913.ms 332.1048 332.1048 MLS002153274-01!Z-L-Phe chloromethyl ketone26049-94-5 M+H 0.085 1.000
CCMSLIB00000579660.ms 278.1903 278.1903 0534_Amitriptyline M+H 0.075 1.000
CCMSLIB00000579866.ms 369.1250 369.1250 Tricresylphosphate M+H 0.075 1.000
CCMSLIB00000579877.ms 296.1412 296.1412 0144_Pethoxamid M+H 0.072 1.000
CCMSLIB00000085200.ms 261.0982 261.0982 MLS001332409-01!N-Benzyl-2-nitro-1H-imidazole-1-acetamide22994-85-0 M+H 0.065 1.000
CCMSLIB00000085352.ms 301.1183 301.1183 MLS000859983-01!5-Nitro-2-(3-phenylpropylamino)benzoic acid M+H 0.059 1.000
CCMSLIB00000084859.ms 320.1021 320.1021 MLS000860024-01!Benzamil hydrochloride M+H 0.052 1.000
CCMSLIB00000085242.ms 367.2744 367.2744 MLS001333222-01! M+H 0.051 1.000

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.

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