MassBank Record: EQ339754



 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: EQ339754
RECORD_TITLE: 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 60; 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.1 min AC$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-0920000000-79eb4df0e476648a8c96 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0554 C9H7- 1 115.0553 0.66 124.9799 C6H2ClO- 2 124.98 -0.61 140.0507 C10H6N- 1 140.0506 0.62 152.0507 C11H6N- 1 152.0506 0.64 160.9567 C6H3Cl2O- 1 160.9566 0.41 164.0507 C12H6N- 1 164.0506 0.78 166.0663 C12H8N- 1 166.0662 0.52 167.0505 C12H7O- 2 167.0502 1.33 168.0455 C11H6NO- 1 168.0455 0.08 170.0613 C11H8NO- 1 170.0611 0.9 176.0509 C13H6N- 1 176.0506 1.97 179.0378 C12H5NO- 1 179.0377 0.55 184.0769 C12H10NO- 1 184.0768 0.56 186.0561 C11H8NO2- 1 186.0561 0.31 192.0455 C13H6NO- 1 192.0455 0.27 193.0533 C13H7NO- 1 193.0533 0.19 194.0612 C13H8NO- 1 194.0611 0.12 215.0145 C12H6ClNO- 1 215.0143 0.6 228.0221 C13H7ClNO- 1 228.0222 -0.5 229.03 C13H8ClNO- 1 229.03 0.17 230.0378 C13H9ClNO- 1 230.0378 -0.07 266.0146 C13H10Cl2NO- 1 266.0145 0.48 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 115.0554 68535.3 12 124.9799 14487.6 2 140.0507 196713.5 34 152.0507 60511.8 10 160.9567 122864.8 21 164.0507 105928.2 18 166.0663 5650585 999 167.0505 18486 3 168.0455 76268.7 13 170.0613 17636.9 3 176.0509 15541.4 2 179.0378 127682.8 22 184.0769 201448 35 186.0561 21821.3 3 192.0455 27728.9 4 193.0533 344444.6 60 194.0612 1383996.5 244 215.0145 308504.9 54 228.0221 129766.6 22 229.03 1417138.5 250 230.0378 576496.1 101 266.0146 48236.4 8 //