ACCESSION: MSBNK-Eawag-EQ340304
RECORD_TITLE: 5-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 60; 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 3403

CH$NAME: 5-Hydroxy Diclofenac
CH$NAME: 5-hydroxydiclofenac
CH$NAME: 2-[2-(2,6-dichloroanilino)-5-hydroxyphenyl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₁Cl₂NO₃
CH$EXACT_MASS: 311.01160
CH$SMILES: C1=CC(=C(C(=C1)Cl)NC2=C(C=C(C=C2)O)CC(=O)O)Cl
CH$IUPAC: InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)
CH$LINK: CAS 69002-84-2
CH$LINK: CHEBI 59612
CH$LINK: PUBCHEM CID:3052566
CH$LINK: INCHIKEY VNQURRWYKFZKJZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2314362
CH$LINK: COMPTOX DTXSID00219059

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 10.3 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$SPLASH: splash10-001i-0090000000-427a7b1a3427b0c6678a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  159.9714 C6H4Cl2N+ 2 159.9715 -0.88
  166.0651 C12H8N+ 1 166.0651 -0.21
  167.0729 C12H9N+ 1 167.073 -0.24
  183.0685 C12H9NO+ 1 183.0679 3.36
  194.0601 C13H8NO+ 1 194.06 0.57
  195.0679 C13H9NO+ 1 195.0679 0.33
  196.0758 C13H10NO+ 1 196.0757 0.51
  201.0341 C12H8ClN+ 1 201.034 0.8
  202.0418 C12H9ClN+ 1 202.0418 0.18
  214.042 C13H9ClN+ 1 214.0418 0.68
  224.071 C14H10NO2+ 1 224.0706 1.58
  229.0285 C13H8ClNO+ 1 229.0289 -1.8
  230.0367 C13H9ClNO+ 1 230.0367 0.1
  231.0446 C13H10ClNO+ 1 231.0445 0.2
  236.9923 C12HN2O4+ 1 236.9931 -3.35
  238.0002 C12H2N2O4+ 1 238.0009 -2.97
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  159.9714 317713.8 1
  166.0651 1161186.5 5
  167.0729 943303.1 4
  183.0685 230468.9 1
  194.0601 895567.5 4
  195.0679 4278669.5 19
  196.0758 4348086.5 19
  201.0341 904574.9 4
  202.0418 1589864.1 7
  214.042 3808338.8 17
  224.071 937644 4
  229.0285 518696.2 2
  230.0367 221708448 999
  231.0446 32878152 148
  236.9923 546084.9 2
  238.0002 362803.8 1
//