ACCESSION: MSBNK-Eawag-EQ339755
RECORD_TITLE: 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
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 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 310.0043
MS$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$SPLASH: splash10-014i-0900000000-b6ccaa680b1ad83bdd0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.85
115.0554 C9H7- 1 115.0553 0.58
124.9799 C6H2ClO- 2 124.98 -0.45
140.0507 C10H6N- 1 140.0506 0.84
160.9569 C6H3Cl2O- 1 160.9566 1.47
164.0506 C12H6N- 1 164.0506 0.35
165.0585 C12H7N- 1 165.0584 0.74
166.0662 C12H8N- 1 166.0662 0.1
168.0457 C11H6NO- 1 168.0455 1.15
179.0381 C12H5NO- 1 179.0377 2.33
184.0769 C12H10NO- 1 184.0768 0.39
192.0458 C13H6NO- 1 192.0455 1.84
193.0535 C13H7NO- 1 193.0533 1.08
194.0612 C13H8NO- 1 194.0611 0.43
215.0144 C12H6ClNO- 1 215.0143 0.23
228.0224 C13H7ClNO- 1 228.0222 0.9
229.03 C13H8ClNO- 1 229.03 0.17
230.0384 C13H9ClNO- 1 230.0378 2.46
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
50.0035 24612.6 9
115.0554 146691.3 57
124.9799 22968.5 8
140.0507 240823.4 93
160.9569 75492.7 29
164.0506 161808.4 62
165.0585 20463.3 7
166.0662 2568909.2 999
168.0457 55984.4 21
179.0381 118799.5 46
184.0769 44603.9 17
192.0458 24711.6 9
193.0535 226026 87
194.0612 317998.1 123
215.0144 18765.5 7
228.0224 60369.4 23
229.03 221373.4 86
230.0384 20179.3 7
//
