ACCESSION: MSBNK-Eawag-EQ339706
RECORD_TITLE: 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-001i-0390000000-304796a3d9841ccdcae2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0541 C9H7+ 1 115.0542 -1.54
139.0542 C11H7+ 1 139.0542 -0.34
140.0494 C10H6N+ 1 140.0495 -0.54
142.0651 C10H8N+ 1 142.0651 0.17
148.9556 C5H3Cl2O+ 1 148.9555 0.63
165.0574 C12H7N+ 1 165.0573 0.78
166.0651 C12H8N+ 1 166.0651 -0.03
167.0729 C12H9N+ 1 167.073 -0.18
168.0808 C12H10N+ 1 168.0808 0.32
175.9665 C6H4Cl2NO+ 2 175.9664 0.03
176.9741 C6H5Cl2NO+ 2 176.9743 -0.79
177.0571 C13H7N+ 1 177.0573 -0.96
178.0654 C13H8N+ 1 178.0651 1.65
183.0682 C12H9NO+ 1 183.0679 1.72
184.0756 C12H10NO+ 1 184.0757 -0.6
194.0601 C13H8NO+ 1 194.06 0.15
195.0679 C13H9NO+ 1 195.0679 0.02
196.0757 C13H10NO+ 1 196.0757 0
201.034 C12H8ClN+ 1 201.034 0.01
202.0417 C12H9ClN+ 1 202.0418 -0.36
212.0263 C13H7ClN+ 1 212.0262 0.79
214.0419 C13H9ClN+ 1 214.0418 0.31
224.0709 C14H10NO2+ 1 224.0706 1.45
229.0286 C13H8ClNO+ 1 229.0289 -1.24
230.0366 C13H9ClNO+ 1 230.0367 -0.38
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
115.0541 293307.4 2
139.0542 1556788.9 12
140.0494 1606359.1 12
142.0651 203971.4 1
148.9556 204187.2 1
165.0574 155330.7 1
166.0651 11176018 89
167.0729 15538775 124
168.0808 854576.3 6
175.9665 129291.5 1
176.9741 202433.5 1
177.0571 231968.9 1
178.0654 144306.5 1
183.0682 230931.3 1
184.0756 412255.7 3
194.0601 1197982 9
195.0679 16501251 132
196.0757 2927687.5 23
201.034 943193.4 7
202.0417 2575435.5 20
212.0263 754516.8 6
214.0419 813391.4 6
224.0709 166696.1 1
229.0286 300219.1 2
230.0366 124420832 999
//
