MassBank Record: EQ339752



 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ339752
RECORD_TITLE: 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.26
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (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-0090000000-f6075707e7d10cfdc0f2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 166.0662 C12H8N- 1 166.0662 0.1 184.077 C12H10NO- 1 184.0768 0.94 194.0611 C13H8NO- 1 194.0611 -0.04 215.0147 C12H6ClNO- 1 215.0143 1.58 228.023 C13H7ClNO- 1 228.0222 3.84 229.03 C13H8ClNO- 1 229.03 -0.18 230.0379 C13H9ClNO- 1 230.0378 0.24 238.0509 C14H8NO3- 1 238.051 -0.28 266.0146 C13H10Cl2NO- 1 266.0145 0.48 310.0046 C14H10Cl2NO3- 1 310.0043 0.86 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 166.0662 1269939.2 29 184.077 126951.4 2 194.0611 3972196 92 215.0147 380230.1 8 228.023 105511.6 2 229.03 854222.1 19 230.0379 8198284.5 190 238.0509 66890.3 1 266.0146 43086720 999 310.0046 76207.1 1 //