ACCESSION: MSBNK-Eawag-EQ340353
RECORD_TITLE: 5-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 10.4 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$SPLASH: splash10-0159-0390000000-6ddf901701a155c68979
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  166.0662 C12H8N- 1 166.0662 -0.08
  167.0502 C12H7O- 2 167.0502 -0.05
  187.0195 C11H6ClN- 2 187.0194 0.18
  188.0274 C11H7ClN- 2 188.0273 0.69
  192.0452 C13H6NO- 1 192.0455 -1.39
  193.0534 C13H7NO- 1 193.0533 0.35
  194.0611 C13H8NO- 1 194.0611 -0.19
  198.0558 C12H8NO2- 1 198.0561 -1.37
  200.0278 C12H7ClN- 1 200.0273 2.6
  202.0436 C12H9ClN- 1 202.0429 3.51
  215.0145 C12H6ClNO- 1 215.0143 0.6
  228.0224 C13H7ClNO- 1 228.0222 1.16
  229.03 C13H8ClNO- 1 229.03 -0.09
  230.0378 C13H9ClNO- 1 230.0378 -0.02
  230.9518 C11HCl2N2- 1 230.9522 -1.94
  266.0145 C13H10Cl2NO- 1 266.0145 0.14
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  166.0662 633256.5 145
  167.0502 663851.6 152
  187.0195 150652.9 34
  188.0274 15834.4 3
  192.0452 99361.9 22
  193.0534 157625.4 36
  194.0611 2836418.5 653
  198.0558 73447.1 16
  200.0278 19129.5 4
  202.0436 40479.7 9
  215.0145 1591668.5 366
  228.0224 170616.9 39
  229.03 2394798.2 551
  230.0378 4336794 999
  230.9518 22155.1 5
  266.0145 2822978.5 650
//