Mass2Motif: motif_2

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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: Benzenesulfonylamide related fragments and losses [ClassyFire - Relevant terms - Substituents: Aminobenzenesulfonamide, Benzenesulfonyl group - Taxa: Aminobenzenesulfonamides, Benzenesulfonamides]

Short Annotation: Benzenesulfonylamide related fragments and losses

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 1.0000000000000002. 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_108.0425 0.215
  • cccccC(N)=O (1)
  • COc1ccccn1 (1)
  • ccc(c)NC(C)=O (1)
  • ccc(cc)C(N)=O (1)
  • ccc(cc)NC=O (1)
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  • Cc1ccc(C=O)[nH]1 (1)
  • CN(C)S(c)=O (1)
  • Nc1ccc(O)cc1 (1)
fragment_156.0125 0.150
  • Nc1ccc(cc1)[SH](=O)=O (31)
  • NS(=O)(=O)c1ccccc1 (2)
loss_155.0025 0.076
  • Nc1ccc(cc1)[SH](=O)=O (18)
fragment_92.0475 0.030
  • Nc1ccccc1 (17)
loss_112.0625 0.030
  • Cc1noc(N)c1C (4)
loss_65.9775 0.023
loss_160.0325 0.023
  • S.c1ccc2ccccc2c1 (1)
fragment_113.0725 0.022
  • Cc1noc(N)c1C (4)
fragment_244.1125 0.020
fragment_281.0725 0.020
  • COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 (2)
loss_93.0575 0.016
  • Nc1ccccc1 (12)
loss_157.0175 0.016
  • Nc1ccc(cc1)[SH](=O)=O (5)
loss_141.0225 0.016
  • COc1ccccn1.S (1)
fragment_268.0725 0.016
loss_173.0225 0.015
  • Cc1ccnc(n1)N[SH](=O)=O (1)
fragment_174.0325 0.014
loss_186.1275 0.014
fragment_130.0425 0.012
  • CCc1nnc(N)s1 (1)
loss_155.0675 0.011
  • COc1cc(N)nc(n1)OC (2)
loss_142.0225 0.011
loss_157.0275 0.010
loss_183.0325 0.010
  • ccS(=O)(=O)c1ccc(N)cc1 (1)
fragment_394.1375 0.010
loss_148.0875 0.010
  • Oc1ccc2CCCCc2c1 (1)
fragment_181.0425 0.010
  • COc1cccc(n1)N(C)C=S (1)
loss_177.0075 0.010
fragment_184.0875 0.009
loss_125.0575 0.009
  • COc1cnc(N)nc1 (3)
fragment_154.0625 0.009
  • COc1cc(N)nc(n1)OC (1)
fragment_126.0675 0.009
  • COc1cnc(N)nc1 (3)
fragment_156.0775 0.008
  • COc1cc(N)nc(n1)OC (3)
  • COc1ncnc(N)c1OC (1)
loss_94.0525 0.008
  • Nc1ccccn1 (2)
loss_171.0325 0.007
fragment_329.1375 0.007
loss_170.0275 0.007
  • C.Nc1ccc(cc1)[SH](=O)=O (3)
fragment_140.0425 0.007
  • COc1ncnc(N)c1O (1)
fragment_93.0575 0.006
  • Nc1ccccc1 (7)
loss_156.0125 0.004
  • Nc1ccc(cc1)[SH](=O)=O (3)
fragment_215.0925 0.004
fragment_157.0125 0.004
  • Nc1ccc(cc1)[SH](=O)=O (2)
fragment_172.0775 0.004
loss_108.9975 0.004
loss_93.0275 0.004
loss_164.0725 0.004
loss_109.0175 0.003
  • CN(C)[SH](=O)=O (1)
fragment_141.0525 0.003
  • COc1nc(N)cc(O)n1 (1)
  • COc1ncnc(N)c1O (1)
loss_154.0025 0.003
fragment_158.0075 0.003
loss_83.0025 0.003
fragment_109.0475 0.003
  • ccc(cc)NC=O (1)
  • ccc(c)NC(C)=O (1)
loss_81.0025 0.002
loss_129.0375 0.002
  • CCc1nnc(N)s1 (1)
fragment_167.0625 0.002
fragment_109.0525 0.002
loss_64.9775 0.002
loss_198.0525 0.002
loss_66.9825 0.002
loss_138.0225 0.002
fragment_183.0825 0.002
loss_192.9975 0.002
  • CCc1nnc(N[SH](=O)=O)s1 (1)
loss_176.0275 0.002
  • Cc1noc(N[SH](=O)=O)c1C (1)
fragment_245.1025 0.002
fragment_126.0525 0.002
  • Cc1ccc([nH]1)C(=O)O (1)
loss_198.0225 0.002
  • CC(=O)Nc1ccc(cc1)[SH](=O)=O (1)
fragment_185.0975 0.002
fragment_92.0525 0.002
  • Nc1ccccc1 (3)
fragment_395.1425 0.002
loss_158.0125 0.002
loss_109.0675 0.002
fragment_157.0775 0.002
fragment_199.0975 0.002
fragment_157.0075 0.002
  • O=[SH](=O)Nc1ccccn1 (1)
fragment_311.0825 0.001
  • COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 (2)
fragment_230.0775 0.001
fragment_172.0175 0.001
  • Cc1ccnc(n1)N[SH](=O)=O (1)
fragment_212.0725 0.001
loss_99.0125 0.001
  • COccOC.O (1)
fragment_188.0125 0.001
  • COc1cnc(nc1)N[SH](=O)=O (3)
loss_189.0175 0.001
fragment_218.0225 0.001
  • COc1cc(nc(n1)OC)N[SH](=O)=O (2)
loss_111.0625 0.001
  • Cc1noc(N)c1C (1)
loss_170.0375 0.001
fragment_110.0625 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Organic nitrogen compound 37 84.1 60.8 23.2
Hydrocarbon derivative 37 84.1 78.1 6.0
Organonitrogen compound 37 84.1 60.8 23.3
Organopnictogen compound 36 81.8 46.6 35.2
Organic oxygen compound 36 81.8 69.8 12.1
Organic oxide 31 70.5 62.0 8.5
Amine 30 68.2 25.0 43.1
Organosulfur compound 30 68.2 7.6 60.6
Aniline or substituted anilines 28 63.6 3.6 60.1
Sulfonyl 28 63.6 4.0 59.7
Benzenesulfonyl group 28 63.6 2.7 61.0
Primary aromatic amine 27 61.4 3.3 58.1
Primary amine 27 61.4 6.3 55.0
Aminosulfonyl compound 25 56.8 3.1 53.7
Organosulfonic acid or derivatives 25 56.8 3.6 53.2
Azacycle 25 56.8 46.4 10.4
Organoheterocyclic compound 25 56.8 38.0 18.8
Organic sulfonic acid or derivatives 25 56.8 3.6 53.2
Organooxygen compound 25 56.8 68.4 11.6
Heteroaromatic compound 25 56.8 36.8 20.0
Organosulfonic acid amide 24 54.5 2.6 52.0
Aminobenzenesulfonamide 22 50 0.6 49.4
Aromatic heteromonocyclic compound 22 50 14.3 35.7
Imidolactam 12 27.3 3.8 23.5
Azole 11 25 8.1 16.9
Pyrimidine 10 22.7 4.5 18.3
Ether 9 20.5 30.9 10.5
Aromatic homomonocyclic compound 9 20.5 9.6 10.9
Alkyl aryl ether 8 18.2 24.7 6.5
Oxacycle 7 15.9 27.5 11.6
Carboxylic acid derivative 6 13.6 35.2 21.6
Carbonyl group 5 11.4 41.3 30.0
Isoxazole 5 11.4 0.5 10.8
Aromatic heteropolycyclic compound 4 9.1 40.3 31.2
Secondary carboxylic acid amide 4 9.1 15.3 6.2
Carboxamide group 4 9.1 24.1 15.0
Monocyclic benzene moiety 4 9.1 26.6 17.5
Benzenoid 3 6.8 45.0 38.2
Amino acid or derivatives 3 6.8 10.7 3.9
Secondary amine 3 6.8 5.3 1.5
Pyridine 3 6.8 8.5 1.7
Sulfone 3 6.8 0.5 6.3
Benzoyl 3 6.8 7.2 0.4
Benzoic acid or derivatives 3 6.8 3.3 3.5
Thiazole 3 6.8 1.7 5.1
1-hydroxy-2-unsubstituted benzenoid 3 6.8 8.9 2.1
Monocarboxylic acid or derivatives 3 6.8 19.7 12.8
Phenol 3 6.8 6.8 0.0
Benzenesulfonamide 3 6.8 1.9 5.0
Vinylogous amide 2 4.5 4.9 0.3
Secondary aliphatic amine 2 4.5 4.4 0.2
Carboxylic acid ester 2 4.5 13.9 9.4
Enamine 2 4.5 0.6 4.0
Thiadiazole 2 4.5 0.1 4.4
N-arylamide 2 4.5 1.7 2.8
Thiocarbamic acid derivative 2 4.5 0.1 4.4
Thiocarbamic acid ester 2 4.5 0.0 4.5
Organic 1,3-dipolar compound 2 4.5 9.9 5.4
Propargyl-type 1,3-dipolar organic compound 2 4.5 9.9 5.4
Carboximidic acid derivative 2 4.5 4.9 0.4
Vinylogous acid 2 4.5 5.4 0.8
Secondary alcohol 2 4.5 14.3 9.8
Acetal 2 4.5 4.4 0.1
Alcohol 2 4.5 18.9 14.4
Benzamide 2 4.5 1.8 2.8
Aminophenol 2 4.5 0.2 4.4
Aromatic homopolycyclic compound 2 4.5 2.3 2.2
Carboxylic acid 2 4.5 13.3 8.7
Furazan 1 2.3 0.1 2.2
Benzoxadiazole 1 2.3 0.1 2.2
Alpha,beta-unsaturated carboxylic ester 1 2.3 2.9 0.6
Oxadiazole 1 2.3 0.2 2.1
Hydropyridine 1 2.3 0.6 1.6
Dihydropyridine 1 2.3 0.5 1.8
Enoate ester 1 2.3 2.9 0.6
Dihydropyridinecarboxylic acid derivative 1 2.3 0.6 1.7
Methyl ester 1 2.3 2.3 0.1
Dicarboxylic acid or derivatives 1 2.3 4.2 1.9
Acetamide 1 2.3 0.6 1.7
N-acetylarylamine 1 2.3 0.1 2.1
Acetanilide 1 2.3 0.1 2.1
Tetralin 1 2.3 1.5 0.8
Isourea 1 2.3 1.1 1.2
Benzopyran 1 2.3 10.7 8.5
Glycosyl compound 1 2.3 2.4 0.1
Aryl chloride 1 2.3 7.2 4.9
Organohalogen compound 1 2.3 14.1 11.8
Hexose monosaccharide 1 2.3 0.7 1.5
Substituted pyrrole 1 2.3 3.9 1.6
Hydroxycoumarin 1 2.3 0.1 2.2
O-glycosyl compound 1 2.3 1.7 0.6
Pyrrole 1 2.3 7.6 5.3
Coumarin o-glycoside 1 2.3 0.1 2.2
Pyrrole-2-carboxylic acid or derivatives 1 2.3 0.2 2.0
Pyranone 1 2.3 10.1 7.8
4-hydroxycoumarin 1 2.3 0.1 2.2
Monosaccharide 1 2.3 2.8 0.5
Oxane 1 2.3 3.4 1.1
Organochloride 1 2.3 8.7 6.4
Phenolic glycoside 1 2.3 0.6 1.6
Pyran 1 2.3 10.7 8.4
Dialkyl ether 1 2.3 7.7 5.4
1-benzopyran 1 2.3 10.7 8.4
Aryl halide 1 2.3 10.8 8.5
Coumarin-7-o-glycoside 1 2.3 0.0 2.2
Lactone 1 2.3 12.7 10.4
1-hydroxy-4-unsubstituted benzenoid 1 2.3 5.3 3.0
O-aminophenol 1 2.3 0.0 2.2
Toluene 1 2.3 2.3 0.1
Naphthalene 1 2.3 1.9 0.3
Benzoic acid 1 2.3 1.3 1.0
Benzanilide 1 2.3 0.3 2.0
P-benzoquinone 1 2.3 0.2 2.1
Aralkylamine 1 2.3 10.5 8.2
Ketone 1 2.3 11.9 9.6
Phenethylamine 1 2.3 0.5 1.8
Quinone 1 2.3 0.5 1.8
Enol 1 2.3 0.9 1.4
Prenylbenzoquinone 1 2.3 0.1 2.2
Cyclic ketone 1 2.3 5.2 2.9
Phenylbutylamine 1 2.3 0.8 1.5
Carbamic acid ester 1 2.3 1.7 0.6
Furofuran 1 2.3 0.1 2.2
Oxolane 1 2.3 2.2 0.1
Amphetamine or derivatives 1 2.3 2.8 0.5
Anilide 1 2.3 1.6 0.6
P-aminophenol 1 2.3 0.1 2.2
Carboximidic acid 1 2.3 3.9 1.6

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
CCMSLIB00000085731.ms 268.0750 268.0750 MLS000037737-01!Sulfisoxazole127-69-5 M+H 0.983 0.551
CCMSLIB00000004607.ms 268.0750 268.0750 Sulfisoxazole M+H 0.959 0.516
CCMSLIB00000579624.ms 311.0809 311.0809 2560_Sulfadimethoxine M+H 0.950 0.535
CCMSLIB00000078229.ms 394.1373 394.1373 Isradipine (Dynacirc) [M+Na] 0.942 0.012
CCMSLIB00000078209.ms 281.0703 281.0703 Sulfameter (Bayrena) [M+H] 0.924 0.324
CCMSLIB00000004313.ms 281.0703 281.0703 Sulfameter M+H 0.862 0.528
CCMSLIB00000078345.ms 268.0750 268.0750 Sulfisoxazole [M+H] 0.848 0.521
CCMSLIB00000084874.ms 250.0645 250.0645 MLS000069725-01!SULFAPYRIDINE M+H 0.838 0.558
CCMSLIB00000077033.ms 268.0750 268.0750 Sulfisoxazole [M+H] 0.829 0.521
CCMSLIB00000084763.ms 311.0809 311.0809 MLS001148602-01! M+H 0.679 0.363
CCMSLIB00000085876.ms 285.0474 285.0474 "MLS001204918-01!4-Amino-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzenesulfonamide" M+H 0.677 0.491
CCMSLIB00000076972.ms 249.0692 249.0692 80-08-0 [M+H] 0.625 0.397
CCMSLIB00000579532.ms 201.0692 201.0692 "0069_4-Amino-N,N-dimethylbenzenesulfonamide" M+H 0.588 0.399
CCMSLIB00000084761.ms 281.0703 281.0703 MLS000069640-01!SULFAMETER M+H 0.554 0.354
CCMSLIB00000085845.ms 277.0641 277.0641 MLS000069716-01!SULFABENZAMIDE M+H 0.500 0.398
CCMSLIB00000084790.ms 291.0798 291.0798 MLS000090052-01!N-{4-[(4-aminophenyl)sulfonyl]phenyl}acetamide M+H 0.491 0.209
CCMSLIB00000078378.ms 329.1318 329.1318 Liranaftate [M+H] 0.485 0.253
CCMSLIB00000086149.ms 271.0318 271.0318 MLS000028603-01!SULFAMETHIZOLE M+H 0.467 0.475
CCMSLIB00000084746.ms 249.0692 249.0692 MLS001055349-01!80-08-0 M+H 0.448 0.241
CCMSLIB00000078208.ms 250.0645 250.0645 Sulfapyridine (Dagenan) [M+H] 0.424 0.406
CCMSLIB00000004903.ms 251.0597 251.0597 Sulfadiazine M+H 0.418 0.365
CCMSLIB00000579541.ms 165.1022 165.1022 0342_Fenuron M+H 0.407 0.016
CCMSLIB00000085245.ms 311.0809 311.0809 MLS002154150-01!Sulfadoxin2447-57-6 M+H 0.379 0.431
CCMSLIB00000078578.ms 256.0209 256.0209 Sulfathiazole [M+H] 0.360 0.369
CCMSLIB00000579546.ms 254.0594 254.0594 0176_Sulfamethoxazole M+H 0.360 0.501
CCMSLIB00000005388.ms 254.0594 254.0594 Sulfamethoxazole M+H 0.359 0.389
CCMSLIB00000080438.ms 697.2159 697.2159 MLS000756558-01! M+H 0.311 0.217
CCMSLIB00000085957.ms 265.0754 265.0754 MLS001201765-01!4-Amino-N-(4-methyl-pyrimidin-2-yl)-benzenesulfonamide M+H 0.310 0.294
CCMSLIB00000579538.ms 279.0910 279.0910 0358_Sulfamethazine M+H 0.287 0.511
CCMSLIB00000078344.ms 254.0594 254.0594 Sulfamethoxazole [M+H] 0.281 0.389
CCMSLIB00000078360.ms 311.0809 311.0809 Sulphadimethoxine [M+H] 0.232 0.451
CCMSLIB00000078582.ms 279.0910 279.0910 Sulfamethazine [M+H] 0.225 0.458
CCMSLIB00000579447.ms 110.0600 110.0600 2-Aminophenol M+H 0.183 0.030
CCMSLIB00000579859.ms 170.0964 170.0964 Diphenylamin M+H 0.181 0.036
CCMSLIB00000078410.ms 308.1104 308.1104 Tolnaftate [M+H] 0.175 0.023
CCMSLIB00000085619.ms 404.0369 404.0369 MLS002154042-01!Phthalylsulfathiazole85-73-4 M+H 0.145 0.365
CCMSLIB00000085489.ms 254.0594 254.0594 MLS001055354-01! M+H 0.101 0.236
CCMSLIB00000078220.ms 506.2319 506.2319 Amprenavir (Agenerase) [M+H] 0.099 0.150
CCMSLIB00000424971.ms 448.2846 448.2846 Smenospongidine M+H 0.080 0.079
CCMSLIB00000078211.ms 548.2425 548.2425 Darunavir Ethanolate (Prezista) [M+H] 0.080 0.150
CCMSLIB00000085288.ms 354.0213 354.0213 MLS001240217-01!3-[4-(Thiazol-2-ylsulfamoyl)-phenylcarbamoyl]-acrylic acid M+H 0.078 0.398
CCMSLIB00000579440.ms 154.0499 154.0499 2565_5-Aminosalicyls?_ure (Mesalazine) M+H 0.068 0.215
CCMSLIB00000579456.ms 110.0600 110.0600 4-Aminophenol M+H 0.056 0.030
CCMSLIB00000579608.ms 296.0700 296.0700 0515_Diphenhydramine M+H 0.053 0.221

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: