ACCESSION: MSBNK-Eawag-EQ340305
RECORD_TITLE: 5-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-001i-0190000000-6b715c9ee2e3ba478829
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.9606 C5H3Cl2+ 1 132.9606 -0.09
  139.0541 C11H7+ 1 139.0542 -0.62
  140.0493 C10H6N+ 1 140.0495 -1.18
  166.0652 C12H8N+ 1 166.0651 0.51
  167.073 C12H9N+ 1 167.073 0.3
  168.0811 C12H10N+ 1 168.0808 1.93
  183.068 C12H9NO+ 1 183.0679 1.01
  193.0514 C13H7NO+ 1 193.0522 -4.27
  194.0602 C13H8NO+ 1 194.06 0.72
  195.068 C13H9NO+ 1 195.0679 0.49
  196.0758 C13H10NO+ 1 196.0757 0.36
  201.034 C12H8ClN+ 1 201.034 0.21
  202.0419 C12H9ClN+ 1 202.0418 0.23
  212.0265 C13H7ClN+ 1 212.0262 1.87
  214.0419 C13H9ClN+ 1 214.0418 0.59
  224.0711 C14H10NO2+ 1 224.0706 2.16
  229.0285 C13H8ClNO+ 1 229.0289 -1.5
  230.0367 C13H9ClNO+ 1 230.0367 0.05
  231.0447 C13H10ClNO+ 1 231.0445 0.77
  236.9925 C12HN2O4+ 2 236.9931 -2.5
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  132.9606 442042.6 2
  139.0541 576978.9 2
  140.0493 293201.5 1
  166.0652 2651101.2 12
  167.073 6020469.5 27
  168.0811 296872.8 1
  183.068 540285.6 2
  193.0514 276178.2 1
  194.0602 2936158.5 13
  195.068 12090534 54
  196.0758 6540652.5 29
  201.034 1561644.9 7
  202.0419 4867392.5 22
  212.0265 276926.6 1
  214.0419 4374558 19
  224.0711 941620.4 4
  229.0285 520977.1 2
  230.0367 220590336 999
  231.0447 2365218.5 10
  236.9925 430953.1 1
//