The following are the full annotation and the short annotation (used for network visualisation) assigned to this Mass2Motif.
Annotation: phthalate substructure
Short Annotation: phthalate 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 0.9999999999999992. 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 | 35 | 92.1 | 78.1 | 14.0 |
| Organic oxide | 33 | 86.8 | 62.0 | 24.8 |
| Organic oxygen compound | 32 | 84.2 | 69.8 | 14.5 |
| Organooxygen compound | 32 | 84.2 | 68.4 | 15.8 |
| Carboxylic acid derivative | 21 | 55.3 | 35.2 | 20.0 |
| Benzoyl | 18 | 47.4 | 7.2 | 40.1 |
| Aromatic homomonocyclic compound | 16 | 42.1 | 9.6 | 32.5 |
| Carboxylic acid ester | 16 | 42.1 | 13.9 | 28.2 |
| Benzenoid | 14 | 36.8 | 45.0 | 8.1 |
| Organoheterocyclic compound | 14 | 36.8 | 38.0 | 1.2 |
| Organic nitrogen compound | 13 | 34.2 | 60.8 | 26.6 |
| Organonitrogen compound | 13 | 34.2 | 60.8 | 26.6 |
| Heteroaromatic compound | 12 | 31.6 | 36.8 | 5.2 |
| Oxacycle | 12 | 31.6 | 27.5 | 4.1 |
| 1-hydroxy-2-unsubstituted benzenoid | 11 | 28.9 | 8.9 | 20.1 |
| Monocyclic benzene moiety | 11 | 28.9 | 26.6 | 2.3 |
| Phenol | 11 | 28.9 | 6.8 | 22.1 |
| Aromatic heteropolycyclic compound | 11 | 28.9 | 40.3 | 11.3 |
| Ether | 11 | 28.9 | 30.9 | 2.0 |
| Monocarboxylic acid or derivatives | 10 | 26.3 | 19.7 | 6.7 |
| Dicarboxylic acid or derivatives | 10 | 26.3 | 4.2 | 22.2 |
| Alkyl aryl ether | 10 | 26.3 | 24.7 | 1.6 |
| 1-hydroxy-4-unsubstituted benzenoid | 9 | 23.7 | 5.3 | 18.4 |
| Ketone | 9 | 23.7 | 11.9 | 11.8 |
| Benzoate ester | 9 | 23.7 | 1.5 | 22.2 |
| Organopnictogen compound | 9 | 23.7 | 46.6 | 22.9 |
| Anisole | 9 | 23.7 | 13.4 | 10.3 |
| Carbonyl group | 8 | 21.1 | 41.3 | 20.3 |
| Phenoxy compound | 8 | 21.1 | 11.4 | 9.7 |
| Carboxylic acid | 7 | 18.4 | 13.3 | 5.1 |
| Vinylogous acid | 7 | 18.4 | 5.4 | 13.0 |
| Aryl ketone | 7 | 18.4 | 4.6 | 13.8 |
| Benzopyran | 7 | 18.4 | 10.7 | 7.7 |
| 1-benzopyran | 7 | 18.4 | 10.7 | 7.7 |
| Pyran | 7 | 18.4 | 10.7 | 7.7 |
| Pyranone | 7 | 18.4 | 10.1 | 8.3 |
| Methoxybenzene | 7 | 18.4 | 7.9 | 10.6 |
| Phenol ether | 7 | 18.4 | 13.0 | 5.5 |
| Secondary alcohol | 6 | 15.8 | 14.3 | 1.5 |
| Alcohol | 6 | 15.8 | 18.9 | 3.2 |
| Aromatic heteromonocyclic compound | 6 | 15.8 | 14.3 | 1.5 |
| Azacycle | 6 | 15.8 | 46.4 | 30.6 |
| Chromone | 6 | 15.8 | 3.1 | 12.7 |
| Carboxamide group | 4 | 10.5 | 24.1 | 13.6 |
| Aryl alkyl ketone | 4 | 10.5 | 3.2 | 7.3 |
| Cyclic ketone | 4 | 10.5 | 5.2 | 5.3 |
| Methoxyphenol | 4 | 10.5 | 1.4 | 9.1 |
| Acryloyl-group | 3 | 7.9 | 0.7 | 7.2 |
| Cinnamic acid or derivatives | 3 | 7.9 | 0.7 | 7.2 |
| Styrene | 3 | 7.9 | 1.8 | 6.1 |
| Alpha,beta-unsaturated ketone | 3 | 7.9 | 0.7 | 7.2 |
| Enone | 3 | 7.9 | 0.7 | 7.2 |
| Benzoic acid or derivatives | 3 | 7.9 | 3.3 | 4.6 |
| Benzoic acid | 3 | 7.9 | 1.3 | 6.6 |
| Secondary carboxylic acid amide | 3 | 7.9 | 15.3 | 7.4 |
| Chromane | 3 | 7.9 | 1.8 | 6.1 |
| Hydroxyflavonoid | 3 | 7.9 | 1.9 | 6.0 |
| 7-hydroxyflavonoid | 3 | 7.9 | 1.4 | 6.5 |
| Flavanone | 3 | 7.9 | 0.5 | 7.4 |
| Carboximidic acid | 3 | 7.9 | 3.9 | 4.0 |
| Carboximidic acid derivative | 3 | 7.9 | 4.9 | 3.0 |
| Organic 1,3-dipolar compound | 3 | 7.9 | 9.9 | 2.0 |
| Propargyl-type 1,3-dipolar organic compound | 3 | 7.9 | 9.9 | 2.0 |
| Methyl ester | 3 | 7.9 | 2.3 | 5.6 |
| Flavone | 3 | 7.9 | 1.3 | 6.6 |
| Cinnamylphenol | 2 | 5.3 | 0.3 | 5.0 |
| Resorcinol | 2 | 5.3 | 0.4 | 4.9 |
| Fatty acyl | 2 | 5.3 | 5.9 | 0.7 |
| 2'-hydroxychalcone | 2 | 5.3 | 0.2 | 5.1 |
| Azole | 2 | 5.3 | 8.1 | 2.8 |
| Benzamide | 2 | 5.3 | 1.8 | 3.5 |
| Thiazole | 2 | 5.3 | 1.7 | 3.6 |
| 4'-hydroxyflavonoid | 2 | 5.3 | 1.2 | 4.1 |
| Tertiary carboxylic acid amide | 2 | 5.3 | 12.0 | 6.7 |
| Lactone | 2 | 5.3 | 12.7 | 7.4 |
| Pyrrole | 2 | 5.3 | 7.6 | 2.3 |
| Indole | 2 | 5.3 | 6.9 | 1.6 |
| Phenol ester | 2 | 5.3 | 0.3 | 4.9 |
| Benzophenone | 2 | 5.3 | 0.5 | 4.7 |
| Aryl-phenylketone | 2 | 5.3 | 0.7 | 4.5 |
| Diphenylmethane | 2 | 5.3 | 2.1 | 3.2 |
| Heterocyclic fatty acid | 2 | 5.3 | 0.4 | 4.9 |
| Unsaturated fatty acid | 2 | 5.3 | 0.3 | 5.0 |
| Long-chain fatty acid | 2 | 5.3 | 0.1 | 5.2 |
| Amino fatty acid | 2 | 5.3 | 0.2 | 5.0 |
| M-hydroxybenzoic acid ester | 2 | 5.3 | 0.2 | 5.1 |
| Polyol | 2 | 5.3 | 4.9 | 0.4 |
| Flavan | 2 | 5.3 | 0.3 | 5.0 |
| Flavanonol | 2 | 5.3 | 0.1 | 5.2 |
| Phenylbenzodioxane | 2 | 5.3 | 0.0 | 5.2 |
| Benzo-1,4-dioxane | 2 | 5.3 | 0.2 | 5.0 |
| 2-phenylbenzo-1,4-dioxane | 2 | 5.3 | 0.0 | 5.2 |
| 3-hydroxyflavonoid | 2 | 5.3 | 0.4 | 4.8 |
| 5-hydroxyflavonoid | 2 | 5.3 | 1.6 | 3.6 |
| Benzodioxane | 2 | 5.3 | 0.2 | 5.1 |
| Primary alcohol | 2 | 5.3 | 5.5 | 0.2 |
| Para-dioxin | 2 | 5.3 | 0.2 | 5.0 |
| Flavonolignan | 2 | 5.3 | 0.0 | 5.2 |
| 7-hydroxysteroid | 1 | 2.6 | 0.1 | 2.5 |
| Hydroxysteroid | 1 | 2.6 | 2.3 | 0.3 |
| 3-hydroxysteroid | 1 | 2.6 | 0.6 | 2.0 |
| Dihydroxy bile acid, alcohol, or derivatives | 1 | 2.6 | 0.1 | 2.6 |
| Cyclic alcohol | 1 | 2.6 | 5.3 | 2.6 |
| Aliphatic homopolycyclic compound | 1 | 2.6 | 3.7 | 1.0 |
| Fatty alcohol | 1 | 2.6 | 0.2 | 2.4 |
| Hydroxycinnamic acid or derivatives | 1 | 2.6 | 0.3 | 2.3 |
| 3-prenylated chalcone | 1 | 2.6 | 0.1 | 2.6 |
| Benzenesulfonamide | 1 | 2.6 | 1.9 | 0.8 |
| Organosulfonic acid amide | 1 | 2.6 | 2.6 | 0.1 |
| Aminosulfonyl compound | 1 | 2.6 | 3.1 | 0.5 |
| Organosulfur compound | 1 | 2.6 | 7.6 | 4.9 |
| Organosulfonic acid or derivatives | 1 | 2.6 | 3.6 | 0.9 |
| Sulfonyl | 1 | 2.6 | 4.0 | 1.3 |
| Benzanilide | 1 | 2.6 | 0.3 | 2.3 |
| Organic sulfonic acid or derivatives | 1 | 2.6 | 3.6 | 0.9 |
| Benzenesulfonyl group | 1 | 2.6 | 2.7 | 0.0 |
| Beta-hydroxy ketone | 1 | 2.6 | 0.1 | 2.5 |
| Butyrophenone | 1 | 2.6 | 0.6 | 2.1 |
| Alkyl-phenylketone | 1 | 2.6 | 1.0 | 1.6 |
| 3'-hydroxyflavonoid | 1 | 2.6 | 0.5 | 2.1 |
| Catechol | 1 | 2.6 | 0.8 | 1.8 |
| 8-prenylated flavanone | 1 | 2.6 | 0.1 | 2.6 |
| Aldehyde | 1 | 2.6 | 1.1 | 1.5 |
| Macrolide | 1 | 2.6 | 1.6 | 1.0 |
| Alpha,beta-unsaturated carboxylic ester | 1 | 2.6 | 2.9 | 0.2 |
| Diterpenoid | 1 | 2.6 | 0.8 | 1.9 |
| Enoate ester | 1 | 2.6 | 2.9 | 0.2 |
| Dialkyl ether | 1 | 2.6 | 7.7 | 5.1 |
| Aliphatic heteropolycyclic compound | 1 | 2.6 | 3.5 | 0.9 |
| Diterpene lactone | 1 | 2.6 | 0.6 | 2.1 |
| Oxirane | 1 | 2.6 | 1.2 | 1.5 |
| Carbazole | 1 | 2.6 | 0.8 | 1.9 |
| Pyridine | 1 | 2.6 | 8.5 | 5.9 |
| Isoquinoline | 1 | 2.6 | 0.4 | 2.3 |
| Nitrothiazole | 1 | 2.6 | 0.0 | 2.6 |
| C-nitro compound | 1 | 2.6 | 1.3 | 1.3 |
| Organic oxoazanium | 1 | 2.6 | 1.3 | 1.3 |
| 2,5-disubstituted 1,3-thiazole | 1 | 2.6 | 0.1 | 2.5 |
| Organic nitro compound | 1 | 2.6 | 1.4 | 1.3 |
| Organic zwitterion | 1 | 2.6 | 1.1 | 1.5 |
| Allyl-type 1,3-dipolar organic compound | 1 | 2.6 | 1.4 | 1.2 |
| Nitroaromatic compound | 1 | 2.6 | 1.1 | 1.6 |
| Acylsalicylamide | 1 | 2.6 | 0.0 | 2.6 |
| 1,3-diketone | 1 | 2.6 | 0.1 | 2.5 |
| Furan | 1 | 2.6 | 2.2 | 0.5 |
| Coumarin | 1 | 2.6 | 5.6 | 2.9 |
| Benzyloxycarbonyl | 1 | 2.6 | 0.2 | 2.4 |
| Alpha-amino acid or derivatives | 1 | 2.6 | 9.6 | 7.0 |
| Phenylacetamide | 1 | 2.6 | 0.8 | 1.9 |
| Dialkylthioether | 1 | 2.6 | 1.9 | 0.7 |
| Hemithioaminal | 1 | 2.6 | 0.6 | 2.0 |
| Meta-thiazine | 1 | 2.6 | 0.3 | 2.3 |
| Azetidine | 1 | 2.6 | 0.7 | 1.9 |
| Cephalosporin 3'-ester | 1 | 2.6 | 0.0 | 2.6 |
| Thioether | 1 | 2.6 | 3.2 | 0.6 |
| N-acyl-alpha amino acid or derivatives | 1 | 2.6 | 6.4 | 3.7 |
| Monohydroxyflavonoid | 1 | 2.6 | 0.0 | 2.6 |
| Substituted pyrrole | 1 | 2.6 | 3.9 | 1.2 |
| M-methoxybenzoic acid or derivatives | 1 | 2.6 | 0.5 | 2.1 |
| Toluene | 1 | 2.6 | 2.3 | 0.3 |
| M-cresol | 1 | 2.6 | 0.3 | 2.4 |
| 4p-methoxyflavonoid-skeleton | 1 | 2.6 | 0.5 | 2.1 |
| Methyl-branched fatty acid | 1 | 2.6 | 0.4 | 2.2 |
| Branched fatty acid | 1 | 2.6 | 0.5 | 2.2 |
| Fatty acid methyl ester | 1 | 2.6 | 0.1 | 2.5 |
| Fatty acid ester | 1 | 2.6 | 2.5 | 0.1 |
| Amine | 1 | 2.6 | 25.0 | 22.4 |
| Amino acid or derivatives | 1 | 2.6 | 10.7 | 8.1 |
| Pyrrolidine | 1 | 2.6 | 5.8 | 3.2 |
| N-alkylpyrrolidine | 1 | 2.6 | 2.2 | 0.4 |
| Tropane alkaloid | 1 | 2.6 | 0.2 | 2.5 |
| Piperidine | 1 | 2.6 | 9.4 | 6.7 |
| Tertiary amine | 1 | 2.6 | 14.6 | 11.9 |
| Tertiary aliphatic amine | 1 | 2.6 | 13.7 | 11.1 |
| Salicylamide | 1 | 2.6 | 0.3 | 2.3 |
| Dicarboximide | 1 | 2.6 | 1.6 | 1.0 |
| Carboxylic acid imide | 1 | 2.6 | 0.6 | 2.1 |
| Salicylic acid or derivatives | 1 | 2.6 | 0.5 | 2.1 |
| Carboxylic acid imide, n-unsubstituted | 1 | 2.6 | 0.2 | 2.5 |
| Isocyanate | 1 | 2.6 | 0.0 | 2.6 |
| Toluene diisocyanate | 1 | 2.6 | 0.0 | 2.6 |
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 |
|---|---|---|---|---|---|
| CCMSLIB00000084832.ms | 393.2999 | 393.2999 | MLS000028461-01!URSODEOXYCHOLIC ACID M+H | 1.000 | 0.347 |
| CCMSLIB00000080477.ms | 409.2010 | 409.2010 | "MLS002472953-01!(E)-1-[2,4-dihydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one" M+H | 0.927 | 0.327 |
| CCMSLIB00000478603.ms | 856.5406 | 856.5406 | Aurilide B M+Na | 0.810 | 0.075 |
| CCMSLIB00000579924.ms | 391.2843 | 391.2843 | Di(2-ethylhexyl)phthalate (DEHP) M+H | 0.791 | 0.322 |
| CCMSLIB00000086068.ms | 391.2843 | 391.2843 | MLS001333174-01!BIS-(2-ETHYLHEXYL) PHTHALATE117-81-7 M+H | 0.773 | 0.349 |
| CCMSLIB00000085201.ms | 400.3421 | 400.3421 | MLS002153285-01!Palmitoyl-DL-carnitine chloride M+H | 0.722 | 0.047 |
| CCMSLIB00000085619.ms | 404.0369 | 404.0369 | MLS002154042-01!Phthalylsulfathiazole85-73-4 M+H | 0.679 | 0.362 |
| CCMSLIB00000079412.ms | 271.1329 | 271.1329 | MLS002472952-01!3-hydroxy-1-(4-hydroxyphenyl)-5-phenylpentan-1-one M+H | 0.526 | 0.032 |
| CCMSLIB00000079493.ms | 341.1384 | 341.1384 | "MLS000876983-01!2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one" M+H | 0.501 | 0.358 |
| CCMSLIB00000579910.ms | 279.1591 | 279.1591 | Dibutyl phthalate M+H | 0.500 | 0.320 |
| CCMSLIB00000579482.ms | 166.0499 | 166.0499 | 0911_Phthalamic acid M+H | 0.500 | 0.322 |
| CCMSLIB00000579773.ms | 223.0965 | 223.0965 | Mono-isobutyl phthalate M+H | 0.476 | 0.320 |
| CCMSLIB00000424878.ms | 850.5311 | 850.5311 | Tolytoxin M+H | 0.474 | 0.056 |
| CCMSLIB00000080289.ms | 277.1335 | 277.1335 | MLS000736760-01! M+H | 0.421 | 0.058 |
| CCMSLIB00000006355.ms | 308.0336 | 308.0336 | Nitazoxanide M+H | 0.402 | 0.024 |
| CCMSLIB00000579692.ms | 223.0965 | 223.0965 | Diethyl phthalate M+H | 0.387 | 0.320 |
| CCMSLIB00000078679.ms | 319.1176 | 319.1176 | "NCGC00160272-01!5-(3-Furan-2-yl-acryloyl)-2,2-dimethyl-4,6-dioxo-cyclohexanecarboxylic acid methyl ester" M+H | 0.381 | 0.022 |
| CCMSLIB00000579868.ms | 331.1904 | 331.1904 | Dicyclohexyl phthalate M+H | 0.378 | 0.320 |
| CCMSLIB00000079922.ms | 207.0652 | 207.0652 | MLS002472928-01! M+H | 0.320 | 0.385 |
| CCMSLIB00000079867.ms | 315.1227 | 315.1227 | "MLS001049027-01!(E)-1-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one" M+H | 0.268 | 0.026 |
| CCMSLIB00000080495.ms | 247.0965 | 247.0965 | MLS002415725-01! M+H | 0.258 | 0.342 |
| CCMSLIB00000579440.ms | 154.0499 | 154.0499 | 2565_5-Aminosalicyls?_ure (Mesalazine) M+H | 0.232 | 0.016 |
| CCMSLIB00000579909.ms | 313.1434 | 313.1434 | Phthals?_urebenzbutylester M+H | 0.221 | 0.320 |
| CCMSLIB00000085563.ms | 245.0808 | 245.0808 | MLS002154056-01!Dioxybenzone131-53-3 M+H | 0.167 | 0.034 |
| CCMSLIB00000079798.ms | 391.0958 | 391.0958 | MLS002666834-01! M+H | 0.157 | 0.325 |
| CCMSLIB00000478058.ms | 322.1649 | 322.1649 | Himeic acid B_120101 M+H | 0.085 | 0.351 |
| CCMSLIB00000079859.ms | 239.0703 | 239.0703 | MLS001049036-01!2-(4-hydroxyphenyl)chromen-4-one M+H | 0.080 | 0.022 |
| CCMSLIB00000579662.ms | 132.0808 | 132.0808 | 2-Methylindol M+H | 0.075 | 0.016 |
| CCMSLIB00000079577.ms | 333.0969 | 333.0969 | "MLS000877019-01!methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate" M+H | 0.072 | 0.335 |
| CCMSLIB00000084923.ms | 483.1286 | 483.1286 | MLS000028529-01!SILYBIN22888-70-6 M+H | 0.071 | 0.362 |
| CCMSLIB00000080246.ms | 253.0859 | 253.0859 | MLS000863607-01! M+H | 0.066 | 0.038 |
| CCMSLIB00000080397.ms | 223.0754 | 223.0754 | MLS002177804-01! M+H | 0.064 | 0.022 |
| CCMSLIB00000478060.ms | 436.1966 | 436.1966 | Himeic acid A_120102 M+H | 0.063 | 0.322 |
| CCMSLIB00000478064.ms | 336.1805 | 336.1805 | (E)-methyl 11-(5-carbamoyl-4-oxo-4H-pyran-2-yl)undec-10-enoate_120105 M+H | 0.061 | 0.326 |
| CCMSLIB00000085107.ms | 483.1286 | 483.1286 | MLS001304057-01!Silymarin22888-70-6 M+H | 0.060 | 0.368 |
| CCMSLIB00000080047.ms | 262.1438 | 262.1438 | MLS002695240-01! M+H | 0.058 | 0.022 |
| CCMSLIB00000079823.ms | 356.1129 | 356.1129 | MLS001146630-01![4-[(E)-3-[(2-hydroxybenzoyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate M+H | 0.054 | 0.022 |
| CCMSLIB00000579628.ms | 175.0502 | 175.0502 | "0376_2,4-Toluene diisocyanate" M+H | 0.052 | 0.016 |
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.