MassBank Record: EQ339755



 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ339755
RECORD_TITLE: 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 75; 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.1 min AC$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-0900000000-b6ccaa680b1ad83bdd0d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0035 C3N- 1 50.0036 -2.85 115.0554 C9H7- 1 115.0553 0.58 124.9799 C6H2ClO- 2 124.98 -0.45 140.0507 C10H6N- 1 140.0506 0.84 160.9569 C6H3Cl2O- 1 160.9566 1.47 164.0506 C12H6N- 1 164.0506 0.35 165.0585 C12H7N- 1 165.0584 0.74 166.0662 C12H8N- 1 166.0662 0.1 168.0457 C11H6NO- 1 168.0455 1.15 179.0381 C12H5NO- 1 179.0377 2.33 184.0769 C12H10NO- 1 184.0768 0.39 192.0458 C13H6NO- 1 192.0455 1.84 193.0535 C13H7NO- 1 193.0533 1.08 194.0612 C13H8NO- 1 194.0611 0.43 215.0144 C12H6ClNO- 1 215.0143 0.23 228.0224 C13H7ClNO- 1 228.0222 0.9 229.03 C13H8ClNO- 1 229.03 0.17 230.0384 C13H9ClNO- 1 230.0378 2.46 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 50.0035 24612.6 9 115.0554 146691.3 57 124.9799 22968.5 8 140.0507 240823.4 93 160.9569 75492.7 29 164.0506 161808.4 62 165.0585 20463.3 7 166.0662 2568909.2 999 168.0457 55984.4 21 179.0381 118799.5 46 184.0769 44603.9 17 192.0458 24711.6 9 193.0535 226026 87 194.0612 317998.1 123 215.0144 18765.5 7 228.0224 60369.4 23 229.03 221373.4 86 230.0384 20179.3 7 //