The following are the full annotation and the short annotation (used for network visualisation) assigned to this Mass2Motif.
Annotation: 4-keto-chlorobenzene substructure
Short Annotation: 4-keto-chlorobenzene substructure
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 1.0000000000000009. 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.
Term name | Count in motif | Percentage in motif | Percentage in experiment | Absolute difference |
---|---|---|---|---|
Hydrocarbon derivative | 32 | 82.1 | 78.1 | 3.9 |
Organic oxygen compound | 30 | 76.9 | 69.8 | 7.2 |
Organooxygen compound | 30 | 76.9 | 68.4 | 8.6 |
Organic oxide | 27 | 69.2 | 62.0 | 7.2 |
Organic nitrogen compound | 25 | 64.1 | 60.8 | 3.3 |
Organonitrogen compound | 25 | 64.1 | 60.8 | 3.3 |
Organopnictogen compound | 23 | 59.0 | 46.6 | 12.4 |
Azacycle | 21 | 53.8 | 46.4 | 7.5 |
Carboxylic acid derivative | 20 | 51.3 | 35.2 | 16.1 |
Organohalogen compound | 18 | 46.2 | 14.1 | 32.1 |
Carbonyl group | 18 | 46.2 | 41.3 | 4.8 |
Benzoyl | 17 | 43.6 | 7.2 | 36.3 |
Aryl halide | 17 | 43.6 | 10.8 | 32.8 |
Heteroaromatic compound | 17 | 43.6 | 36.8 | 6.8 |
Aryl chloride | 16 | 41.0 | 7.2 | 33.8 |
Chlorobenzene | 16 | 41.0 | 4.2 | 36.8 |
Organochloride | 16 | 41.0 | 8.7 | 32.3 |
Ether | 16 | 41.0 | 30.9 | 10.1 |
Halobenzene | 15 | 38.5 | 6.1 | 32.3 |
Alkyl aryl ether | 15 | 38.5 | 24.7 | 13.7 |
Aromatic heteropolycyclic compound | 15 | 38.5 | 40.3 | 1.8 |
Benzenoid | 14 | 35.9 | 45.0 | 9.1 |
Monocyclic benzene moiety | 14 | 35.9 | 26.6 | 9.3 |
Monocarboxylic acid or derivatives | 13 | 33.3 | 19.7 | 13.7 |
4-halobenzoic acid or derivatives | 11 | 28.2 | 0.4 | 27.8 |
Organoheterocyclic compound | 11 | 28.2 | 38.0 | 9.8 |
Carboxylic acid | 10 | 25.6 | 13.3 | 12.4 |
Benzoic acid or derivatives | 10 | 25.6 | 3.3 | 22.4 |
Halobenzoic acid or derivatives | 10 | 25.6 | 0.6 | 25.0 |
Anisole | 9 | 23.1 | 13.4 | 9.7 |
Aromatic heteromonocyclic compound | 9 | 23.1 | 14.3 | 8.8 |
Phenoxy compound | 8 | 20.5 | 11.4 | 9.2 |
Phenol ether | 8 | 20.5 | 13.0 | 7.5 |
Aromatic homomonocyclic compound | 8 | 20.5 | 9.6 | 10.9 |
Ketone | 7 | 17.9 | 11.9 | 6.1 |
3-alkylindole | 6 | 15.4 | 4.9 | 10.5 |
Benzoylindole | 6 | 15.4 | 0.2 | 15.2 |
Substituted pyrrole | 6 | 15.4 | 3.9 | 11.5 |
Pyrrole | 6 | 15.4 | 7.6 | 7.8 |
Indole-3-acetic acid derivative | 6 | 15.4 | 0.1 | 15.3 |
Indole | 6 | 15.4 | 6.9 | 8.5 |
Indolecarboxylic acid derivative | 6 | 15.4 | 0.5 | 14.9 |
Carboxylic acid ester | 6 | 15.4 | 13.9 | 1.5 |
Carboxamide group | 6 | 15.4 | 24.1 | 8.7 |
Phenoxyacetate | 6 | 15.4 | 0.3 | 15.1 |
Oxacycle | 6 | 15.4 | 27.5 | 12.1 |
Indolyl carboxylic acid derivative | 5 | 12.8 | 0.6 | 12.2 |
Azole | 5 | 12.8 | 8.1 | 4.7 |
Secondary carboxylic acid amide | 5 | 12.8 | 15.3 | 2.4 |
Aryl ketone | 5 | 12.8 | 4.6 | 8.2 |
Imidazole | 4 | 10.3 | 4.0 | 6.2 |
N-substituted imidazole | 4 | 10.3 | 3.2 | 7.1 |
Pyrimidine | 4 | 10.3 | 4.5 | 5.8 |
Benzamide | 4 | 10.3 | 1.8 | 8.5 |
Vinylogous amide | 4 | 10.3 | 4.9 | 5.4 |
Lactam | 4 | 10.3 | 10.3 | 0.1 |
Benzophenone | 4 | 10.3 | 0.5 | 9.7 |
Aryl-phenylketone | 4 | 10.3 | 0.7 | 9.5 |
Diphenylmethane | 4 | 10.3 | 2.1 | 8.2 |
Amine | 4 | 10.3 | 25.0 | 14.8 |
Pyridine | 3 | 7.7 | 8.5 | 0.8 |
Alkaloid or derivatives | 3 | 7.7 | 1.1 | 6.5 |
Pyrimidone | 3 | 7.7 | 2.1 | 5.6 |
Urea | 3 | 7.7 | 2.8 | 4.9 |
6-oxopurine | 3 | 7.7 | 0.5 | 7.2 |
Purinone | 3 | 7.7 | 0.4 | 7.3 |
Xanthine | 3 | 7.7 | 0.4 | 7.3 |
Secondary alcohol | 3 | 7.7 | 14.3 | 6.6 |
Pyranone | 3 | 7.7 | 10.1 | 2.4 |
Alcohol | 3 | 7.7 | 18.9 | 11.3 |
Pyran | 3 | 7.7 | 10.7 | 3.0 |
Tertiary amine | 3 | 7.7 | 14.6 | 6.9 |
Tertiary aliphatic amine | 3 | 7.7 | 13.7 | 6.0 |
Dicarboxylic acid or derivatives | 2 | 5.1 | 4.2 | 1.0 |
Organofluoride | 2 | 5.1 | 5.2 | 0.1 |
Toluene | 2 | 5.1 | 2.3 | 2.8 |
Benzopyran | 2 | 5.1 | 10.7 | 5.6 |
Methoxybenzene | 2 | 5.1 | 7.9 | 2.7 |
1-benzopyran | 2 | 5.1 | 10.7 | 5.6 |
Organic 1,3-dipolar compound | 2 | 5.1 | 9.9 | 4.8 |
Propargyl-type 1,3-dipolar organic compound | 2 | 5.1 | 9.9 | 4.8 |
Organosulfur compound | 2 | 5.1 | 7.6 | 2.4 |
Piperidine | 2 | 5.1 | 9.4 | 4.2 |
Benzofuran | 2 | 5.1 | 1.8 | 3.3 |
Aralkylamine | 2 | 5.1 | 10.5 | 5.4 |
Cyclohexanol | 2 | 5.1 | 0.3 | 4.8 |
Phenylpiperidine | 2 | 5.1 | 0.8 | 4.4 |
Cyclic alcohol | 2 | 5.1 | 5.3 | 0.1 |
1,2-aminoalcohol | 2 | 5.1 | 3.3 | 1.8 |
Cyclohexylamine | 2 | 5.1 | 0.2 | 5.0 |
Pyrazolidinone | 2 | 5.1 | 0.1 | 5.0 |
Pyrazolidine | 2 | 5.1 | 0.1 | 5.0 |
Carboxylic acid hydrazide | 2 | 5.1 | 0.4 | 4.7 |
1,3-dicarbonyl compound | 2 | 5.1 | 0.5 | 4.7 |
Alkyl halide | 1 | 2.6 | 3.3 | 0.7 |
Trifluoromethylbenzene | 1 | 2.6 | 0.8 | 1.7 |
Alkyl fluoride | 1 | 2.6 | 2.1 | 0.4 |
Toluamide | 1 | 2.6 | 0.1 | 2.5 |
Aminobenzoic acid or derivatives | 1 | 2.6 | 0.6 | 2.0 |
P-toluamide | 1 | 2.6 | 0.0 | 2.5 |
Pyridinylpyrimidine | 1 | 2.6 | 0.1 | 2.4 |
Aminopyrimidine | 1 | 2.6 | 2.3 | 0.3 |
Aniline or substituted anilines | 1 | 2.6 | 3.6 | 1.0 |
Benzanilide | 1 | 2.6 | 0.3 | 2.3 |
1-phenylimidazole | 1 | 2.6 | 0.1 | 2.5 |
1-hydroxy-2-unsubstituted benzenoid | 1 | 2.6 | 8.9 | 6.3 |
Flavonoid-3-o-glycoside | 1 | 2.6 | 0.2 | 2.4 |
Vinylogous acid | 1 | 2.6 | 5.4 | 2.8 |
Glycosyl compound | 1 | 2.6 | 2.4 | 0.2 |
Acetal | 1 | 2.6 | 4.4 | 1.9 |
Chromone | 1 | 2.6 | 3.1 | 0.6 |
Flavone | 1 | 2.6 | 1.3 | 1.3 |
Polyol | 1 | 2.6 | 4.9 | 2.3 |
4p-methoxyflavonoid-skeleton | 1 | 2.6 | 0.5 | 2.1 |
O-glycosyl compound | 1 | 2.6 | 1.7 | 0.9 |
8-prenylated flavone | 1 | 2.6 | 0.0 | 2.5 |
Monosaccharide | 1 | 2.6 | 2.8 | 0.2 |
5-hydroxyflavonoid | 1 | 2.6 | 1.6 | 0.9 |
Hydroxyflavonoid | 1 | 2.6 | 1.9 | 0.7 |
Oxane | 1 | 2.6 | 3.4 | 0.8 |
Phenolic glycoside | 1 | 2.6 | 0.6 | 1.9 |
Flavonoid-7-o-glycoside | 1 | 2.6 | 0.1 | 2.4 |
Primary alcohol | 1 | 2.6 | 5.5 | 2.9 |
Benzenesulfonamide | 1 | 2.6 | 1.9 | 0.7 |
Aminosulfonyl compound | 1 | 2.6 | 3.1 | 0.6 |
Sulfonylurea | 1 | 2.6 | 0.7 | 1.8 |
Organosulfonic acid or derivatives | 1 | 2.6 | 3.6 | 1.0 |
Carboximidic acid derivative | 1 | 2.6 | 4.9 | 2.3 |
Tosyl compound | 1 | 2.6 | 0.3 | 2.2 |
Sulfonyl | 1 | 2.6 | 4.0 | 1.4 |
Organic sulfonic acid or derivatives | 1 | 2.6 | 3.6 | 1.0 |
Benzenesulfonyl group | 1 | 2.6 | 2.7 | 0.1 |
Organic salt | 1 | 2.6 | 0.7 | 1.8 |
Aryl fluoride | 1 | 2.6 | 3.2 | 0.7 |
Fluorobenzene | 1 | 2.6 | 2.1 | 0.4 |
Organosilicon compound | 1 | 2.6 | 0.0 | 2.5 |
Alkylsilane | 1 | 2.6 | 0.0 | 2.5 |
Alkylarylsilane | 1 | 2.6 | 0.0 | 2.5 |
1,2,4-triazole | 1 | 2.6 | 0.7 | 1.9 |
Organic metalloid salt | 1 | 2.6 | 0.0 | 2.5 |
Oxazoline | 1 | 2.6 | 0.2 | 2.4 |
Acetylide | 1 | 2.6 | 0.6 | 2.0 |
Amino acid or derivatives | 1 | 2.6 | 10.7 | 8.1 |
Oxazinane | 1 | 2.6 | 0.8 | 1.7 |
Morpholine | 1 | 2.6 | 0.8 | 1.7 |
Dialkyl ether | 1 | 2.6 | 7.7 | 5.1 |
Aurone | 1 | 2.6 | 0.3 | 2.3 |
Piperidinecarboxylic acid | 1 | 2.6 | 1.2 | 1.4 |
N-acyl-piperidine | 1 | 2.6 | 3.4 | 0.9 |
Tertiary carboxylic acid amide | 1 | 2.6 | 12.0 | 9.4 |
Coumaran | 1 | 2.6 | 1.0 | 1.6 |
4-phenylpyridine | 1 | 2.6 | 0.0 | 2.5 |
Benzoate ester | 1 | 2.6 | 1.5 | 1.1 |
Pyridinone | 1 | 2.6 | 2.6 | 0.1 |
Cytisine | 1 | 2.6 | 2.0 | 0.6 |
Thiourea | 1 | 2.6 | 0.5 | 2.1 |
Furanochromone | 1 | 2.6 | 0.0 | 2.5 |
Vinylogous ester | 1 | 2.6 | 1.7 | 0.8 |
Furan | 1 | 2.6 | 2.2 | 0.4 |
Alpha-amino acid or derivatives | 1 | 2.6 | 9.6 | 7.0 |
Hydroxyquinoline | 1 | 2.6 | 0.2 | 2.4 |
Hippuric acid | 1 | 2.6 | 0.2 | 2.3 |
N-acyl-alpha-amino acid | 1 | 2.6 | 4.4 | 1.8 |
Quinolone | 1 | 2.6 | 0.3 | 2.3 |
Quinoline | 1 | 2.6 | 0.9 | 1.6 |
Hydroxypyridine | 1 | 2.6 | 0.2 | 2.3 |
N-acyl-alpha amino acid or derivatives | 1 | 2.6 | 6.4 | 3.8 |
Coumarin | 1 | 2.6 | 5.6 | 3.0 |
Cyclic ketone | 1 | 2.6 | 5.2 | 2.6 |
Enamine | 1 | 2.6 | 0.6 | 2.0 |
Secondary amine | 1 | 2.6 | 5.3 | 2.7 |
Aldehyde | 1 | 2.6 | 1.1 | 1.5 |
Lactone | 1 | 2.6 | 12.7 | 10.1 |
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.
The following table lists all fragmentation spectra that are explained by this Mass2Motif at the threshold specified in the experiment option.
Fragmentation spectra | Precursor Mass | Parent mass | Annotation | Probability | Overlap Score |
---|---|---|---|---|---|
CCMSLIB00000004235.ms | 358.0841 | 358.0841 | Indomethacin M+H | 1.000 | 0.255 |
CCMSLIB00000084962.ms | 358.0841 | 358.0841 | MLS001074194-01!53-86-1 M+H | 1.000 | 0.261 |
CCMSLIB00000079137.ms | 279.1452 | 279.1452 | "3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione" [M+H] | 0.963 | 0.263 |
CCMSLIB00000078256.ms | 358.0841 | 358.0841 | "Indomethacin (Indocid, Indocin)" [M+H] | 0.927 | 0.269 |
CCMSLIB00000001550.ms | 545.1496 | 545.1496 | Scytonemin M+H | 0.913 | 0.055 |
CCMSLIB00000085717.ms | 279.1452 | 279.1452 | MLS001201764-01! M+H | 0.900 | 0.241 |
CCMSLIB00000579891.ms | 358.0841 | 358.0841 | 2328_Indometacin M+H | 0.900 | 0.250 |
CCMSLIB00000579629.ms | 279.1452 | 279.1452 | Pentoxifylline M+H | 0.889 | 0.279 |
CCMSLIB00000078527.ms | 416.0895 | 416.0895 | Acemetacin (Emflex) [M+H] | 0.795 | 0.256 |
CCMSLIB00000078007.ms | 530.1911 | 530.1911 | Nilotinib (AMN-107) [M+H] | 0.792 | 0.032 |
CCMSLIB00000078958.ms | 279.1452 | 279.1452 | LOMIFYLLINE [M+H] | 0.763 | 0.242 |
CCMSLIB00000084955.ms | 362.1154 | 362.1154 | MLS001148205-01!41859-67-0 M+H | 0.693 | 0.251 |
CCMSLIB00000072126.ms | 1151.4575 | 1151.4575 | Hormaomycin 1 M+Na | 0.656 | 0.026 |
CCMSLIB00000579861.ms | 362.1154 | 362.1154 | 0009_Bezafibrate M+H | 0.616 | 0.248 |
CCMSLIB00000078936.ms | 677.2440 | 677.2440 | ICARIIN [M+H] | 0.568 | 0.041 |
CCMSLIB00000077024.ms | 271.1111 | 271.1111 | 64-77-7 [M+H] | 0.532 | 0.042 |
CCMSLIB00000579887.ms | 316.1076 | 316.1076 | 0064_Flusilazole M+H | 0.530 | 0.007 |
CCMSLIB00000085302.ms | 361.1201 | 361.1201 | MLS001148191-01!49562-28-9 M+H | 0.477 | 0.248 |
CCMSLIB00000076988.ms | 302.1751 | 302.1751 | Duvadilan [M+H] | 0.435 | 0.076 |
CCMSLIB00000224035.ms | 210.0680 | 210.0680 | 2-(2-chlorophenyl)-4,4-dimethyl-4,5-dihydrooxazole M+H | 0.401 | 0.250 |
CCMSLIB00000579860.ms | 361.1201 | 361.1201 | Fenofibrate M+H | 0.311 | 0.229 |
CCMSLIB00000085915.ms | 219.0877 | 219.0877 | "MLS000862190-01!3,7-Dimethyl-1-propargylxanthine" M+H | 0.296 | 0.020 |
CCMSLIB00000085718.ms | 269.1051 | 269.1051 | MLS001240195-01!4-Chloro-N-(2-morpholin-4-yl-ethyl)-benzamide M+H | 0.263 | 0.248 |
CCMSLIB00000080137.ms | 498.1759 | 498.1759 | "MLS001157994-01!1-[2-[[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylic acid" M+H | 0.235 | 0.050 |
CCMSLIB00000005076.ms | 361.1201 | 361.1201 | Fenofibrate M+H | 0.223 | 0.242 |
CCMSLIB00000079180.ms | 358.0841 | 358.0841 | Indomethacin [M+H] | 0.218 | 0.039 |
CCMSLIB00000579536.ms | 195.0877 | 195.0877 | 0190_Caffeine M+H | 0.209 | 0.020 |
CCMSLIB00000079973.ms | 156.0808 | 156.0808 | MLS002206281-01!4-phenylpyridine M+H | 0.205 | 0.005 |
CCMSLIB00000080495.ms | 247.0965 | 247.0965 | MLS002415725-01! M+H | 0.183 | 0.122 |
CCMSLIB00000085398.ms | 260.2009 | 260.2009 | MLS001201728-01!2-(4-Phenyl-piperidin-1-yl)-cyclohexanol M+H | 0.164 | 0.158 |
CCMSLIB00000084863.ms | 260.2009 | 260.2009 | MLS001163935-01!(+/-)-Vesamicol hydrochloride M+H | 0.158 | 0.150 |
CCMSLIB00000079991.ms | 388.0881 | 388.0881 | MLS001076850-01! M+H | 0.093 | 0.236 |
CCMSLIB00000579819.ms | 309.1598 | 309.1598 | Phenylbutazone M+H | 0.089 | 0.121 |
CCMSLIB00000081683.ms | 487.1575 | 487.1575 | Enhydrin M+Na | 0.085 | 0.122 |
CCMSLIB00000078295.ms | 361.1201 | 361.1201 | "Fenofibrate (Tricor, Trilipix)" [M+H] | 0.076 | 0.236 |
CCMSLIB00000084893.ms | 261.0757 | 261.0757 | MLS001076533-01!KHELLIN M+H | 0.071 | 0.122 |
CCMSLIB00000078401.ms | 371.0793 | 371.0793 | Rebamipide [M+H] | 0.068 | 0.236 |
CCMSLIB00000078818.ms | 310.1438 | 310.1438 | "NCGC00160201-01!6-[1-(6,6-Dimethyl-3-oxo-bicyclo[3.1.0]hex-2-ylidene)-ethylamino]-chromen-2-one" M+H | 0.068 | 0.123 |
CCMSLIB00000078226.ms | 309.1598 | 309.1598 | "Phenylbutazone (Butazolidin, Butatron)" [M+H] | 0.066 | 0.121 |
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.