MassBank Record: MSBNK-UFZ-UF409304
ACCESSION: MSBNK-UFZ-UF409304
RECORD_TITLE: Diclofenac; LC-ESI-ITFT; MS2; CE: 55; 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$LINK: CHEMSPIDER
2925
CH$LINK: COMPTOX
DTXSID6022923
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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 25.979 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1329
MS$FOCUSED_ION: PRECURSOR_M/Z 296.024
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$SPLASH: splash10-004i-0090000000-044f51839f5d4002b30d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
214.0416 C13H9ClN+ 1 214.0418 -0.8
215.0499 C13H10ClN+ 1 215.0496 1.25
250.0188 C13H10Cl2N+ 1 250.0185 1.3
278.0138 C14H10Cl2NO+ 1 278.0134 1.55
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
214.0416 7591.1 11
215.0499 18263 27
250.0188 152924.4 227
278.0138 670814.6 999
//