ACCESSION: MSBNK-Eawag-EQ340356
RECORD_TITLE: 5-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 10.4 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$SPLASH: splash10-0006-0900000000-3affcc1bfc04cbb68848
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0351 C6H4N- 1 90.0349 2.19
  123.9958 C6H3ClN- 2 123.996 -0.89
  140.0503 C10H6N- 1 140.0506 -1.66
  151.0425 C11H5N- 1 151.0427 -1.51
  164.0508 C12H6N- 1 164.0506 1.63
  166.0661 C12H8N- 1 166.0662 -0.98
  167.0499 C12H7O- 1 167.0502 -2.27
  179.0378 C12H5NO- 1 179.0377 0.77
  192.0456 C13H6NO- 1 192.0455 0.85
  193.0532 C13H7NO- 1 193.0533 -0.74
  194.0611 C13H8NO- 1 194.0611 -0.4
  228.0219 C13H7ClNO- 1 228.0222 -1.29
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  90.0351 10087.2 19
  123.9958 96257.4 190
  140.0503 22974.9 45
  151.0425 28477.7 56
  164.0508 47028.9 93
  166.0661 179014.7 354
  167.0499 118943.8 235
  179.0378 101681 201
  192.0456 504322.5 999
  193.0532 229708.8 455
  194.0611 111412.8 220
  228.0219 28634.2 56
//