ACCESSION: MSBNK-Athens_Univ-AU114701
RECORD_TITLE: Diclofenac; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.09.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 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: c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
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 15307-86-5
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 10.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 376.993
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2

PK$SPLASH: splash10-0udj-0090000000-f5310eb88501c49fae99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  215.0464 C13H10ClN+ 1 215.0496 -14.88
  250.0152 C13H10Cl2N+ 1 250.0185 -13.2
  251.0148 C12H9Cl2N2+ 6 251.0137 4.24
  252.0139 C13H10Cl[37]ClN+ 1 252.0161 -8.73
  278.0098 C14H10Cl2NO+ 1 278.0134 -12.95
  280.0006 C14H10Cl2O2+ 2 280.0052 -16.5
  296.019 C14H12Cl2NO2+ 1 296.024 -16.89
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  215.0464 588 367
  250.0152 1600 999
  251.0148 332 207
  252.0139 876 546
  278.0098 1024 639
  280.0006 648 404
  296.019 1456 909
//