ACCESSION: MSBNK-Athens_Univ-AU116102
RECORD_TITLE: Aceclofenac; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 297.0747
MS$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$SPLASH: splash10-0gb9-0090000000-4e970fdc8b34b418dfb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  214.0344 C11H12Cl2+ 8 214.0311 15.76
  215.0426 C11H13Cl2+ 6 215.0389 17.32
  216.0468 C11H14Cl2+ 5 216.0467 0.62
  217.0398 C11H13Cl[37]Cl+ 1 217.0365 15.46
  250.0104 C14H4NO4+ 7 250.0135 -12.52
  251.0122 C15H6ClNO+ 5 251.0132 -4.25
  252.0035 C9H10Cl[37]ClNO3+ 1 252.0008 10.71
  278.0049 C16H5ClNO2+ 4 278.0003 16.42
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  214.0344 340 119
  215.0426 2852 999
  216.0468 468 163
  217.0398 616 215
  250.0104 2400 840
  251.0122 388 135
  252.0035 984 344
  278.0049 372 130
//