MassBank Record: UF409352



 Diclofenac; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF409352
RECORD_TITLE: Diclofenac; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M-H]-
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4093

CH$NAME: Diclofenac CH$NAME: 2-[2-(2,6-Dichloroanilino)phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H11Cl2NO2 CH$EXACT_MASS: 295.0167 CH$SMILES: OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 79183-19-0 CH$LINK: CHEBI 47381 CH$LINK: KEGG C01690 CH$LINK: PUBCHEM CID:3033 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2925
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 25.899 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.9994 MS$FOCUSED_ION: PRECURSOR_M/Z 294.0094 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0f6t-0980000000-dee808683174f31bbd7b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 197.96 C4H4Cl2N2O3- 1 197.9604 -2.03 250.0195 C13H10Cl2N- 1 250.0196 -0.28 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 197.96 11360.3 999 250.0195 10107.2 888 //