ACCESSION: MSBNK-Eawag-EQ339753
RECORD_TITLE: 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
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 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 310.0043
MS$FOCUSED_ION: PRECURSOR_M/Z 310.0043
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$SPLASH: splash10-0159-0980000000-6a8b77e985a0c629688e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.0511 C11H6N- 1 152.0506 3.47
  160.9567 C6H3Cl2O- 1 160.9566 0.23
  166.0663 C12H8N- 1 166.0662 0.52
  167.0504 C12H7O- 2 167.0502 1.21
  168.0455 C11H6NO- 1 168.0455 -0.1
  170.0612 C11H8NO- 1 170.0611 0.37
  176.0502 C13H6N- 1 176.0506 -1.95
  179.0376 C12H5NO- 1 179.0377 -0.52
  184.0768 C12H10NO- 1 184.0768 0.29
  186.0562 C11H8NO2- 1 186.0561 0.85
  193.0535 C13H7NO- 1 193.0533 0.82
  194.0612 C13H8NO- 1 194.0611 0.27
  215.0145 C12H6ClNO- 1 215.0143 0.79
  228.0225 C13H7ClNO- 1 228.0222 1.42
  229.0301 C13H8ClNO- 1 229.03 0.39
  230.0379 C13H9ClNO- 1 230.0378 0.33
  238.0512 C14H8NO3- 1 238.051 0.98
  266.0146 C13H10Cl2NO- 1 266.0145 0.25
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  152.0511 52292.6 9
  160.9567 78270.5 13
  166.0663 5778415 999
  167.0504 15220.9 2
  168.0455 96732.7 16
  170.0612 76610.5 13
  176.0502 20710.6 3
  179.0376 57283.2 9
  184.0768 663237.8 114
  186.0562 24513.3 4
  193.0535 228818.4 39
  194.0612 3983284 688
  215.0145 851211.2 147
  228.0225 150057.9 25
  229.0301 2931407.8 506
  230.0379 4620586.5 798
  238.0512 15954.3 2
  266.0146 2317307 400
//