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<!DOCTYPE html> <html lang="en"> <head> <title>Diclofenac Mass Spectrum</title> <meta charset="UTF-8"> <meta name="viewport" content="width=device-width,initial-scale=1.0"> <meta name="description" content="This MassBank Record with Accession MSBNK-Athens_Univ-AU114704 contains the MS2 mass spectrum of 'Diclofenac' with the InChIKey 'DCOPUUMXTXDBNB-UHFFFAOYSA-N'."> <meta name="keywords" content="MSBNK-Athens_Univ-AU114704, Diclofenac Mass Spectrum, DCOPUUMXTXDBNB-UHFFFAOYSA-N, mass spectrum, MassBank record, mass spectrometry, mass spectral library"> <meta name="author" content="Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens"> <meta name="copyright" content="MassBank Consortium"/> <link rel="icon" href="favicon.ico" type="image/x-icon"> <link rel="stylesheet" type="text/css" href="css/w3.css"> <link rel="stylesheet" type="text/css" href="css/w3-theme-grey.css"> <link rel="stylesheet" type="text/css" href="css/massbank.css"> <link rel="preconnect" href="https://fonts.gstatic.com"> <link rel="stylesheet" href="https://fonts.googleapis.com/css2?family=Mulish:ital,wght@0,400;0,600;1,400;1,600"> <script src="js/jquery-3.7.1.min.js"></script> <script src="js/svg4everybody-2.1.9.min.js"></script> <script>svg4everybody();</script> <script src="https://www.ufz.de/stats/piwik.js"></script>  <link rel="stylesheet" type="text/css" href="css/st.css">  <script src="js/d3.v3.min.js"></script>  <script src="js/st.js"></script>  <script src="js/massbank_specktackle.js"></script> <script type="application/ld+json"> [ { "@context": "https://schema.org", "@type": "Dataset", "http://purl.org/dc/terms/conformsTo": { "@type": "CreativeWork", "@id": "https://bioschemas.org/profiles/Dataset/1.0-RELEASE" }, "@id": "https://massbank.eu/MassBank/RecordDisplay?id\u003dMSBNK-Athens_Univ-AU114704#Dataset", "description": "This MassBank record with Accession MSBNK-Athens_Univ-AU114704 contains the MS2 mass spectrum of Diclofenac with the InChIkey DCOPUUMXTXDBNB-UHFFFAOYSA-N.", "identifier": "MSBNK-Athens_Univ-AU114704", "name": "Diclofenac; LC-ESI-QTOF; MS2; CE: 40 eV; R\u003d35000; [M+H]+", "keywords": [ { "@type": "DefinedTerm", "name": "Mass spectrometry data", "url": "http://edamontology.org/data_2536", "termCode": "data_2536", "inDefinedTermSet": { "@type": "DefinedTermSet", "name": "Bioinformatics operations, data types, formats, identifiers and topics", "url": "http://edamontology.org" } } ], "license": "https://creativecommons.org/licenses/by-sa/4.0", "url": "https://massbank.eu/MassBank/RecordDisplay?id\u003dMSBNK-Athens_Univ-AU114704", "datePublished": "2015-09-23", "citation": "", "measurementTechnique": [ { "@type": "DefinedTerm", "name": "liquid chromatography-mass spectrometry", "url": "http://purl.obolibrary.org/obo/CHMO_0000524", "termCode": "CHMO_0000524", "inDefinedTermSet": { "@type": "DefinedTermSet", "name": "Chemical Methods Ontology", "url": "http://purl.obolibrary.org/obo/chmo.owl" } } ], "includedinDataCatalog": { "@type": "DataCatalog", "name": "MassBank", "url": "https://massbank.eu" } }, { "@context": "https://schema.org", "@type": "ChemicalSubstance", "http://purl.org/dc/terms/conformsTo": { "@type": "CreativeWork", "@id": "https://bioschemas.org/profiles/ChemicalSubstance/0.4-RELEASE" }, "@id": "https://massbank.eu/MassBank/RecordDisplay?id\u003dMSBNK-Athens_Univ-AU114704#ChemicalSubstance", "identifier": "MSBNK-Athens_Univ-AU114704", "name": "Diclofenac", "url": "https://massbank.eu/MassBank/RecordDisplay?id\u003dMSBNK-Athens_Univ-AU114704", "chemicalComposition": "C14H11Cl2NO2", "alternateName": [ "Diclofenac", "2-[2-(2,6-dichloroanilino)phenyl]acetic acid" ], "hasBioChemEntityPart": [ { "@context": "https://schema.org", "@type": "MolecularEntity", "http://purl.org/dc/terms/conformsTo": { "@type": "CreativeWork", "@id": "https://bioschemas.org/profiles/MolecularEntity/0.5-RELEASE" }, "@id": "https://massbank.eu/MassBank/RecordDisplay?id\u003dMSBNK-Athens_Univ-AU114704#DCOPUUMXTXDBNB-UHFFFAOYSA-N", "identifier": "MSBNK-Athens_Univ-AU114704", "name": "Diclofenac", "url": "https://massbank.eu/MassBank/RecordDisplay?id\u003dMSBNK-Athens_Univ-AU114704", "inChI": "InChI\u003d1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)", "smiles": "c1ccc(c(c1)CC(\u003dO)O)Nc2c(cccc2Cl)Cl", "molecularFormula": "C14H11Cl2NO2", "monoisotopicMolecularWeight": 295.0166840, "inChIKey": "DCOPUUMXTXDBNB-UHFFFAOYSA-N" } ] } ] </script> </head> <body class="w3-theme-gradient"> <div id="analyticsconsent" class="w3-container w3-round w3-grey w3-padding" style="display:none;position:fixed;bottom:0"> <div class="w3-container w3-text-dark-grey"> <p>This website uses technical necessary cookies (e.g. session ID) and in addition the Matomo web analytics tool. 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style="height:200px; width:600px; max-width:100%; background-color:white"></div> </div> <div class="w3-third w3-text-grey w3-small"> Chemical Structure<br> <?xml version="1.0" encoding="UTF-8" standalone="no"?><svg xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink" height="200px" preserveAspectRatio="xMinYMin meet" version="1.2" viewBox="0 0 179.22 153.68" width="100%"> <desc>Generated by the Chemistry Development Kit (http://github.com/cdk)</desc> <g fill="#FF0D0D" stroke="#000000" stroke-linecap="round" stroke-linejoin="round" stroke-width="1.08"> <rect fill="#FFFFFF" height="154.0" stroke="none" width="180.0" x=".0" y=".0"/> <g class="mol" id="mol1"> <g class="bond" id="mol1bnd1"> <line x1="128.86" x2="106.54" y1="17.4" y2="4.74"/> <line x1="124.74" x2="106.58" y1="19.87" y2="9.56"/> </g> <line class="bond" id="mol1bnd2" x1="128.86" x2="129.49" y1="17.4" y2="43.49"/> <g class="bond" id="mol1bnd3"> <line x1="106.74" x2="129.49" y1="56.25" y2="43.49"/> <line x1="106.75" x2="125.25" y1="51.45" y2="41.08"/> </g> <line class="bond" id="mol1bnd4" x1="106.74" x2="84.42" y1="56.25" y2="43.58"/> <g class="bond" id="mol1bnd5"> <line x1="84.32" x2="84.42" y1="17.83" y2="43.58"/> <line x1="88.5" x2="88.58" y1="20.21" y2="41.15"/> </g> <line class="bond" id="mol1bnd6" x1="106.54" x2="84.32" y1="4.74" y2="17.83"/> <line class="bond" id="mol1bnd7" x1="84.42" x2="61.89" y1="43.58" y2="56.76"/> <line class="bond" id="mol1bnd8" x1="61.89" x2="39.21" y1="56.76" y2="43.85"/> <g class="bond" id="mol1bnd9"> <line x1="37.13" x2="37.01" y1="45.06" y2="24.84"/> <line x1="41.31" x2="41.19" y1="45.04" y2="24.81"/> </g> <line class="bond" id="mol1bnd10" x1="39.21" x2="22.74" y1="43.85" y2="53.49"/> <line class="bond" id="mol1bnd11" x1="106.74" x2="106.69" y1="56.25" y2="75.45"/> <line class="bond" id="mol1bnd12" x1="112.12" x2="129.24" y1="85.51" y2="95.45"/> <g class="bond" id="mol1bnd13"> <line x1="151.9" x2="129.24" y1="82.46" y2="95.45"/> <line x1="151.88" x2="133.41" y1="87.28" y2="97.88"/> </g> <line class="bond" id="mol1bnd14" x1="151.9" x2="174.48" y1="82.46" y2="95.56"/> <g class="bond" id="mol1bnd15"> <line x1="174.42" x2="174.48" y1="121.66" y2="95.56"/> <line x1="170.25" x2="170.3" y1="119.24" y2="97.96"/> </g> <line class="bond" id="mol1bnd16" x1="174.42" x2="151.77" y1="121.66" y2="134.66"/> <g class="bond" id="mol1bnd17"> <line x1="129.18" x2="151.77" y1="121.55" y2="134.66"/> <line x1="133.36" x2="151.78" y1="119.15" y2="129.84"/> </g> <line class="bond" id="mol1bnd18" x1="129.24" x2="129.18" y1="95.45" y2="121.55"/> <line class="bond" id="mol1bnd19" x1="129.18" x2="109.01" y1="121.55" y2="133.14"/> <line class="bond" id="mol1bnd20" x1="151.9" x2="151.94" y1="82.46" y2="63.43"/> <path class="atom" d="M39.07 13.87q-1.41 .0 -2.23 1.05q-.81 1.03 -.81 2.83q.0 1.8 .81 2.84q.83 1.03 2.23 1.03q1.39 .0 2.2 -1.03q.83 -1.05 .83 -2.84q.0 -1.8 -.83 -2.83q-.81 -1.05 -2.2 -1.05zM39.07 12.82q1.98 .0 3.17 1.34q1.2 1.34 1.2 3.58q.0 2.25 -1.2 3.59q-1.19 1.33 -3.17 1.33q-2.0 .0 -3.2 -1.33q-1.19 -1.34 -1.19 -3.59q.0 -2.23 1.19 -3.58q1.2 -1.34 3.2 -1.34z" id="mol1atm9" stroke="none"/> <g class="atom" id="mol1atm10"> <path d="M16.69 53.15q-1.41 .0 -2.23 1.05q-.81 1.03 -.81 2.83q.0 1.8 .81 2.84q.83 1.03 2.23 1.03q1.39 .0 2.2 -1.03q.83 -1.05 .83 -2.84q.0 -1.8 -.83 -2.83q-.81 -1.05 -2.2 -1.05zM16.69 52.1q1.98 .0 3.17 1.34q1.2 1.34 1.2 3.58q.0 2.25 -1.2 3.59q-1.19 1.33 -3.17 1.33q-2.0 .0 -3.2 -1.33q-1.19 -1.34 -1.19 -3.59q.0 -2.23 1.19 -3.58q1.2 -1.34 3.2 -1.34z" stroke="none"/> <path d="M4.0 52.28h1.28v3.89h4.66v-3.89h1.28v9.48h-1.28v-4.52h-4.66v4.52h-1.28v-9.48z" stroke="none"/> </g> <g class="atom" id="mol1atm11"> <path d="M103.09 77.6h1.72l4.2 7.94v-7.94h1.25v9.48h-1.73l-4.2 -7.92v7.92h-1.23v-9.48z" fill="#3050F8" stroke="none"/> <path d="M94.79 77.6h1.28v3.89h4.66v-3.89h1.28v9.48h-1.28v-4.52h-4.66v4.52h-1.28v-9.48z" fill="#3050F8" stroke="none"/> </g> <path class="atom" d="M104.04 130.74v1.36q-.66 -.61 -1.39 -.91q-.72 -.3 -1.55 -.3q-1.62 .0 -2.5 1.0q-.86 .98 -.86 2.86q.0 1.88 .86 2.88q.88 .98 2.5 .98q.83 .0 1.55 -.3q.73 -.3 1.39 -.89v1.33q-.67 .47 -1.42 .7q-.75 .22 -1.59 .22q-2.16 .0 -3.39 -1.31q-1.23 -1.33 -1.23 -3.61q.0 -2.28 1.23 -3.59q1.23 -1.33 3.39 -1.33q.84 .0 1.59 .23q.77 .22 1.42 .67zM105.96 129.62h1.17v9.88h-1.17v-9.88z" fill="#1FF01F" id="mol1atm18" stroke="none"/> <path class="atom" d="M155.78 52.34v1.36q-.66 -.61 -1.39 -.91q-.72 -.3 -1.55 -.3q-1.62 .0 -2.5 1.0q-.86 .98 -.86 2.86q.0 1.88 .86 2.88q.88 .98 2.5 .98q.83 .0 1.55 -.3q.73 -.3 1.39 -.89v1.33q-.67 .47 -1.42 .7q-.75 .22 -1.59 .22q-2.16 .0 -3.39 -1.31q-1.23 -1.33 -1.23 -3.61q.0 -2.28 1.23 -3.59q1.23 -1.33 3.39 -1.33q.84 .0 1.59 .23q.77 .22 1.42 .67zM157.7 51.22h1.17v9.88h-1.17v-9.88z" fill="#1FF01F" id="mol1atm19" stroke="none"/> </g> </g> </svg> </div> </div> <div class="w3-row"> <div class="w3-twothird w3-text-grey w3-small"> <a href="https://metabolomics-usi.gnps2.org/spectrum/?usi=mzspec:MASSBANK::accession:MSBNK-Athens_Univ-AU114704" target="_blank">metabolomics-usi visualisation</a> </div> </div> </div> <div class="w3-padding"> <hr> <b>ACCESSION:</b> MSBNK-Athens_Univ-AU114704<br> <b>RECORD_TITLE:</b> Diclofenac; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+<br> <b>DATE:</b> 2015.09.23<br> <b>AUTHORS:</b> Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens<br> <b>LICENSE:</b> <a href="https://creativecommons.org/licenses/by-sa/4.0/" target="_blank">CC BY-SA</a><br> <b>COPYRIGHT:</b> Copyright (C) 2015 Department of Chemistry, University of Athens<br> <b>COMMENT:</b> CONFIDENCE standard compound<br> <b>COMMENT:</b> INTERNAL_ID 1147<br> <hr> <b>CH$NAME:</b> Diclofenac<br> <b>CH$NAME:</b> 2-[2-(2,6-dichloroanilino)phenyl]acetic acid<br> <b>CH$COMPOUND_CLASS:</b> N/A; Environmental Standard<br> <b>CH$FORMULA:</b> <a href="http://www.chemspider.com/Search.aspx?q=C14H11Cl2NO2" target="_blank">C<sub>14</sub>H<sub>11</sub>Cl<sub>2</sub>NO<sub>2</sub></a><br> <b>CH$EXACT_MASS:</b> 295.0166840<br> <b>CH$SMILES:</b> c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl<br> <b>CH$IUPAC:</b> InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)<br> <b>CH$LINK:</b> CAS <a href="https://www.google.com/search?q="15307-86-5"" target="_blank">15307-86-5</a><br> <b>CH$LINK:</b> KEGG <a href="https://www.genome.jp/dbget-bin/www_bget?cpd:C01690" target="_blank">C01690</a><br> <b>CH$LINK:</b> PUBCHEM <a href="https://pubchem.ncbi.nlm.nih.gov/compound/3033" target="_blank">CID:3033</a><br> <b>CH$LINK:</b> INCHIKEY <a href="https://www.google.com/search?q="DCOPUUMXTXDBNB-UHFFFAOYSA-N"" target="_blank">DCOPUUMXTXDBNB-UHFFFAOYSA-N</a><br> <b>CH$LINK:</b> CHEMSPIDER <a href="https://www.chemspider.com/2925" target="_blank">2925</a><br> <b>CH$LINK:</b> COMPTOX <a href="https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID6022923" target="_blank">DTXSID6022923</a><br> <hr> <b>AC$INSTRUMENT:</b> Bruker maXis Impact<br> <b>AC$INSTRUMENT_TYPE:</b> LC-ESI-QTOF<br> <b>AC$MASS_SPECTROMETRY:</b> MS_TYPE MS2<br> <b>AC$MASS_SPECTROMETRY:</b> ION_MODE POSITIVE<br> <b>AC$MASS_SPECTROMETRY:</b> IONIZATION ESI<br> <b>AC$MASS_SPECTROMETRY:</b> FRAGMENTATION_MODE CID<br> <b>AC$MASS_SPECTROMETRY:</b> COLLISION_ENERGY 40 eV<br> <b>AC$MASS_SPECTROMETRY:</b> RESOLUTION 35000<br> <b>AC$CHROMATOGRAPHY:</b> COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo<br> <b>AC$CHROMATOGRAPHY:</b> FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min<br> <b>AC$CHROMATOGRAPHY:</b> FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min<br> <b>AC$CHROMATOGRAPHY:</b> RETENTION_TIME 10.2 min<br> <b>AC$CHROMATOGRAPHY:</b> SOLVENT A water with 0.01% formic acid and 5mM ammonium formate<br> <b>AC$CHROMATOGRAPHY:</b> SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate<br> <hr> <b>MS$FOCUSED_ION:</b> BASE_PEAK 376.992<br> <b>MS$FOCUSED_ION:</b> PRECURSOR_M/Z 296.024<br> <b>MS$FOCUSED_ION:</b> PRECURSOR_TYPE [M+H]+<br> <b>MS$DATA_PROCESSING:</b> RECALIBRATE identity on assigned fragments and MS1<br> <b>MS$DATA_PROCESSING:</b> REANALYZE Peaks with additional N2/O included<br> <b>MS$DATA_PROCESSING:</b> WHOLE RMassBank 2.0.2<br> <hr> <b>PK$SPLASH:</b> <a href="http://www.google.com/search?q=splash10-03di-0090000000-258397c7de133a923918" target="_blank">splash10-03di-0090000000-258397c7de133a923918</a><br> <b>PK$ANNOTATION:</b> m/z tentative_formula formula_count mass error(ppm)<br>   180.0704 C12H8N2+ 4 180.0682 12.22<br>   214.0339 C11H12Cl2+ 2 214.0311 13.27<br>   215.0379 C12H8ClN2+ 5 215.0371 3.77<br>   216.0322 C11H12Cl[37]Cl+ 1 216.0287 16.21<br> <b>PK$NUM_PEAK:</b> 4<br> <b>PK$PEAK:</b> m/z int. rel.int.<br>   180.0704 380 59<br>   214.0339 6336 999<br>   215.0379 1244 196<br>   216.0322 1476 232<br> // </div> <br>   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