ACCESSION: MSBNK-Athens_Univ-AU116101
RECORD_TITLE: Aceclofenac; 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 1161

CH$NAME: Aceclofenac
CH$NAME: 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₃Cl₂NO₄
CH$EXACT_MASS: 353.0221633
CH$SMILES: c1ccc(c(c1)CC(=O)OCC(=O)O)Nc2c(cccc2Cl)Cl
CH$IUPAC: InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)
CH$LINK: CAS 89796-99-6
CH$LINK: PUBCHEM CID:71771
CH$LINK: INCHIKEY MNIPYSSQXLZQLJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 64809
CH$LINK: COMPTOX DTXSID7045522

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 9.2 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$FOCUSED_ION: BASE_PEAK 297.0753
MS$FOCUSED_ION: PRECURSOR_M/Z 354.0294
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$SPLASH: splash10-0udi-0094000000-f8c3fec999613f33dcf4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  250.0104 C14H4NO4+ 7 250.0135 -12.15
  252.0072 C11H7ClNO4+ 4 252.0058 5.39
  278.0061 C11H12Cl2O4+ 4 278.0107 -16.5
  280.0043 C14H10Cl2O2+ 2 280.0052 -3.21
  354.0290 C16H14Cl2NO4+ 1 354.0294 -1.13
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  250.0104 820 486
  252.0072 368 218
  278.0061 1360 806
  280.0043 728 431
  354.029 1684 999
//