MassBank Record: AU114706

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Diclofenac; LC-ESI-QTOF; MS2; CE: Ramp 21.5-32.2 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU114706
RECORD_TITLE: Diclofenac; LC-ESI-QTOF; MS2; CE: Ramp 21.5-32.2 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1147

CH$NAME: Diclofenac CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H11Cl2NO2 CH$EXACT_MASS: 295.0166840 CH$SMILES: OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 79183-19-0 CH$LINK: CHEBI 47381 CH$LINK: KEGG C01690 CH$LINK: PUBCHEM CID:3033 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2925 CH$LINK: COMPTOX DTXSID6022923
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.3-29.0 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: 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 AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 10.508 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 515.2445 MS$FOCUSED_ION: PRECURSOR_M/Z 296.024 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-014i-0090000000-beaf7d6d04e0fd59b605 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 180.0795 C13H10N+ 1 180.0808 -7.02 214.0414 C13H9ClN+ 1 214.0418 -1.74 215.0489 C13H10ClN+ 1 215.0496 -3.2 216.0396 C13H9[37]ClN+ 1 216.0394 1.07 216.0502 C12[13]CH10ClN+ 1 216.0535 -15.29 217.0461 C13H10[37]ClN+ 1 217.0472 -5.3 218.0494 C13H11ClO+ 1 218.0493 0.45 242.0376 C14H9ClNO+ 1 242.0367 3.78 250.0181 C13H10Cl2N+ 1 250.0185 -1.34 251.0204 C12[13]CH10Cl2N+ 1 251.0224 -7.86 252.0149 C13H10Cl[37]ClN+ 1 252.0161 -4.71 253.0159 C13H11Cl2O+ 1 253.0181 -9.01 278.0158 C14H10Cl2NO+ 1 278.0134 8.54 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 180.0795 1372 18 214.0414 50272 681 215.0489 73728 999 216.0396 10404 140 216.0502 9460 128 217.0461 15648 212 218.0494 1900 25 242.0376 784 10 250.0181 8440 114 251.0204 1660 22 252.0149 5684 77 253.0159 416 5 278.0158 492 6 //