MassBank Record: EQ339704



 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ339704
RECORD_TITLE: 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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$LINK: PUBCHEM 116545 CH$LINK: INCHIKEY KGVXVPRLBMWZLG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 104192
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (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$CHROMATOGRAPHY: RETENTION_TIME 10.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 312.0187 MS$FOCUSED_ION: PRECURSOR_M/Z 312.0189 MS$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: splash10-001i-0090000000-b3ed2e7bca59fc876fda PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 166.065 C12H8N+ 1 166.0651 -0.76 167.0729 C12H9N+ 1 167.073 -0.36 175.9664 C6H4Cl2NO+ 2 175.9664 -0.43 195.0678 C13H9NO+ 1 195.0679 -0.28 196.0757 C13H10NO+ 1 196.0757 0.2 201.0341 C12H8ClN+ 1 201.034 0.61 202.0419 C12H9ClN+ 1 202.0418 0.38 214.042 C13H9ClN+ 1 214.0418 1.15 224.071 C14H10NO2+ 1 224.0706 1.76 229.0285 C13H8ClNO+ 1 229.0289 -1.63 230.0367 C13H9ClNO+ 1 230.0367 -0.08 231.0445 C13H10ClNO+ 1 231.0445 -0.01 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 166.065 690597.9 4 167.0729 719930.5 4 175.9664 201142.7 1 195.0678 1463532.2 8 196.0757 3290451.5 20 201.0341 382836.8 2 202.0419 270551 1 214.042 732813.6 4 224.071 607523.6 3 229.0285 251238.1 1 230.0367 163844352 999 231.0445 16774574 102 //