ACCESSION: MSBNK-Eawag-EQ339756
RECORD_TITLE: 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-014i-0900000000-d83cf910c878ae6f1830
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -2.45
  74.0036 C5N- 1 74.0036 0.24
  89.0034 C6HO- 2 89.0033 1.14
  115.0553 C9H7- 1 115.0553 -0.12
  124.98 C6H2ClO- 2 124.98 0.59
  140.0507 C10H6N- 1 140.0506 0.84
  160.9569 C6H3Cl2O- 1 160.9566 1.47
  164.0507 C12H6N- 1 164.0506 0.78
  165.058 C12H7N- 1 165.0584 -2.23
  166.0663 C12H8N- 1 166.0662 0.52
  179.0376 C12H5NO- 1 179.0377 -0.18
  192.0455 C13H6NO- 1 192.0455 -0.14
  193.0531 C13H7NO- 1 193.0533 -1.15
  194.0606 C13H8NO- 1 194.0611 -2.87
  228.0227 C13H7ClNO- 1 228.0222 2.52
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0035 11270.1 16
  74.0036 15398.9 22
  89.0034 23136.7 33
  115.0553 127819.7 186
  124.98 47439.5 69
  140.0507 194238.1 282
  160.9569 12273.8 17
  164.0507 285082.7 414
  165.058 17223.6 25
  166.0663 686396.6 999
  179.0376 27386.2 39
  192.0455 47187.2 68
  193.0531 69279.5 100
  194.0606 81469.9 118
  228.0227 12273.1 17
//