MassBank Record: EQ339756



 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ339756
RECORD_TITLE: 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 90; 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 90 (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-d83cf910c878ae6f1830 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0035 C3N- 1 50.0036 -2.45 74.0036 C5N- 1 74.0036 0.24 89.0034 C6HO- 2 89.0033 1.14 115.0553 C9H7- 1 115.0553 -0.12 124.98 C6H2ClO- 2 124.98 0.59 140.0507 C10H6N- 1 140.0506 0.84 160.9569 C6H3Cl2O- 1 160.9566 1.47 164.0507 C12H6N- 1 164.0506 0.78 165.058 C12H7N- 1 165.0584 -2.23 166.0663 C12H8N- 1 166.0662 0.52 179.0376 C12H5NO- 1 179.0377 -0.18 192.0455 C13H6NO- 1 192.0455 -0.14 193.0531 C13H7NO- 1 193.0533 -1.15 194.0606 C13H8NO- 1 194.0611 -2.87 228.0227 C13H7ClNO- 1 228.0222 2.52 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 50.0035 11270.1 16 74.0036 15398.9 22 89.0034 23136.7 33 115.0553 127819.7 186 124.98 47439.5 69 140.0507 194238.1 282 160.9569 12273.8 17 164.0507 285082.7 414 165.058 17223.6 25 166.0663 686396.6 999 179.0376 27386.2 39 192.0455 47187.2 68 193.0531 69279.5 100 194.0606 81469.9 118 228.0227 12273.1 17 //