MassBank Record: SM856951



 Diclofenac; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM856951
RECORD_TITLE: Diclofenac; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8569

CH$NAME: Diclofenac CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H11Cl2NO2 CH$EXACT_MASS: 295.01668 CH$SMILES: OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl 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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.225 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 294.0095 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0udi-0090000000-659ebbc59b4a39d35b04 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 178.0662 C13H8N- 1 178.0662 -0.13 214.0429 C13H9ClN- 1 214.0429 0.11 250.0196 C13H10Cl2N- 1 250.0196 0.21 294.0095 C14H10Cl2NO2- 1 294.0094 0.28 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 178.0662 109320.6 14 214.0429 497035.2 64 250.0196 7675003 999 294.0095 230966.7 30 //