ACCESSION: MSBNK-Eawag-EQ339703
RECORD_TITLE: 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3397

CH$NAME: 4`-Hydroxy Diclofenac
CH$NAME: 4`-hydroxydiclofenac
CH$NAME: 2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₁Cl₂NO₃
CH$EXACT_MASS: 311.01160
CH$SMILES: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl
CH$IUPAC: InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)
CH$LINK: CAS 64118-84-9
CH$LINK: CHEBI 59613
CH$LINK: PUBCHEM CID:116545
CH$LINK: INCHIKEY KGVXVPRLBMWZLG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 104192
CH$LINK: COMPTOX DTXSID40214326

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 312.0187
MS$FOCUSED_ION: PRECURSOR_M/Z 312.0189
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-001i-0090000000-118c10ddba962a902170
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  166.0651 C12H8N+ 1 166.0651 -0.03
  167.0723 C12H9N+ 1 167.073 -3.83
  195.0677 C13H9NO+ 1 195.0679 -0.64
  196.0758 C13H10NO+ 1 196.0757 0.51
  201.0341 C12H8ClN+ 1 201.034 0.51
  214.0422 C13H9ClN+ 1 214.0418 1.67
  224.071 C14H10NO2+ 1 224.0706 1.85
  228.0214 C13H7ClNO+ 1 228.0211 1.41
  230.0368 C13H9ClNO+ 1 230.0367 0.23
  231.0445 C13H10ClNO+ 1 231.0445 -0.06
  266.0133 C13H10Cl2NO+ 1 266.0134 -0.25
  277.0502 C14H12ClNO3+ 1 277.05 0.79
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  166.0651 113829.8 1
  167.0723 129258.5 1
  195.0677 333513.6 3
  196.0758 1563291 16
  201.0341 198500 2
  214.0422 259802.9 2
  224.071 301006.2 3
  228.0214 165972.1 1
  230.0368 92127392 966
  231.0445 95216736 999
  266.0133 2547843.5 26
  277.0502 127289.7 1
//