MassBank Record: EQ340356



 5-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: EQ340356
RECORD_TITLE: 5-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 3403

CH$NAME: 5-Hydroxy Diclofenac CH$NAME: 5-hydroxydiclofenac CH$NAME: 2-[2-(2,6-dichloroanilino)-5-hydroxyphenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H11Cl2NO3 CH$EXACT_MASS: 311.01160 CH$SMILES: C1=CC(=C(C(=C1)Cl)NC2=C(C=C(C=C2)O)CC(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) CH$LINK: CAS 69002-84-2 CH$LINK: CHEBI 59612 CH$LINK: PUBCHEM 3052566 CH$LINK: INCHIKEY VNQURRWYKFZKJZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2314362
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 310.0042 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: splash10-0006-0900000000-3affcc1bfc04cbb68848 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 90.0351 C6H4N- 1 90.0349 2.19 123.9958 C6H3ClN- 2 123.996 -0.89 140.0503 C10H6N- 1 140.0506 -1.66 151.0425 C11H5N- 1 151.0427 -1.51 164.0508 C12H6N- 1 164.0506 1.63 166.0661 C12H8N- 1 166.0662 -0.98 167.0499 C12H7O- 1 167.0502 -2.27 179.0378 C12H5NO- 1 179.0377 0.77 192.0456 C13H6NO- 1 192.0455 0.85 193.0532 C13H7NO- 1 193.0533 -0.74 194.0611 C13H8NO- 1 194.0611 -0.4 228.0219 C13H7ClNO- 1 228.0222 -1.29 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 90.0351 10087.2 19 123.9958 96257.4 190 140.0503 22974.9 45 151.0425 28477.7 56 164.0508 47028.9 93 166.0661 179014.7 354 167.0499 118943.8 235 179.0378 101681 201 192.0456 504322.5 999 193.0532 229708.8 455 194.0611 111412.8 220 228.0219 28634.2 56 //