ACCESSION: MSBNK-Eawag-EQ340355
RECORD_TITLE: 5-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 75; 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 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 NEGATIVE
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 10.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 310.0042
MS$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$SPLASH: splash10-00kf-0920000000-2f9d2941b6f1d6f37cba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.9959 C6H3ClN- 2 123.996 -0.73
  164.0504 C12H6N- 1 164.0506 -0.87
  166.0662 C12H8N- 1 166.0662 0.1
  167.0503 C12H7O- 2 167.0502 0.55
  179.0377 C12H5NO- 1 179.0377 0.21
  187.0197 C11H6ClN- 2 187.0194 1.74
  192.0455 C13H6NO- 1 192.0455 0.12
  193.0532 C13H7NO- 1 193.0533 -0.32
  194.0611 C13H8NO- 1 194.0611 -0.4
  215.0144 C12H6ClNO- 1 215.0143 0.37
  228.0221 C13H7ClNO- 1 228.0222 -0.29
  229.03 C13H8ClNO- 1 229.03 0.17
  230.0369 C13H9ClNO- 1 230.0378 -4.11
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  123.9959 91163.6 166
  164.0504 12926.5 23
  166.0662 466331.9 849
  167.0503 352275.9 641
  179.0377 181686.4 330
  187.0197 55332.1 100
  192.0455 548617.6 999
  193.0532 233985.2 426
  194.0611 493173.9 898
  215.0144 192826.1 351
  228.0221 114995.2 209
  229.03 255254.1 464
  230.0369 16377.6 29
//