ACCESSION: MSBNK-Eawag-EQ339705
RECORD_TITLE: 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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$LINK: PUBCHEM
CID:116545
CH$LINK: INCHIKEY
KGVXVPRLBMWZLG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
104192
CH$LINK: COMPTOX
DTXSID40214326
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 10.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 312.0187
MS$FOCUSED_ION: PRECURSOR_M/Z 312.0189
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$SPLASH: splash10-001i-0090000000-76e8de6bb0949fde240f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
139.054 C11H7+ 1 139.0542 -1.49
140.049 C10H6N+ 1 140.0495 -3.18
166.0651 C12H8N+ 1 166.0651 0.09
167.0729 C12H9N+ 1 167.073 0
168.0808 C12H10N+ 1 168.0808 -0.03
175.9665 C6H4Cl2NO+ 2 175.9664 0.25
176.9744 C6H5Cl2NO+ 2 176.9743 0.67
194.0602 C13H8NO+ 1 194.06 0.98
195.0679 C13H9NO+ 1 195.0679 0.18
196.0757 C13H10NO+ 1 196.0757 0.3
201.0341 C12H8ClN+ 1 201.034 0.36
202.0418 C12H9ClN+ 1 202.0418 -0.07
212.0264 C13H7ClN+ 1 212.0262 1.12
214.0419 C13H9ClN+ 1 214.0418 0.59
224.0711 C14H10NO2+ 1 224.0706 2.16
229.0284 C13H8ClNO+ 1 229.0289 -1.98
230.0367 C13H9ClNO+ 1 230.0367 -0.21
231.0448 C13H10ClNO+ 1 231.0445 0.98
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
139.054 335332.2 2
140.049 208949.7 1
166.0651 2973092.2 19
167.0729 3541700 22
168.0808 277290.3 1
175.9665 178758.9 1
176.9744 177472.1 1
194.0602 388396.7 2
195.0679 4976599.5 31
196.0757 3380913.8 21
201.0341 620527.4 3
202.0418 776655.6 4
212.0264 222969.1 1
214.0419 862134.8 5
224.0711 342058.8 2
229.0284 258065.8 1
230.0367 155765456 999
231.0448 942913.2 6
//
