ACCESSION: MSBNK-Eawag-EQ339754
RECORD_TITLE: 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-014i-0920000000-79eb4df0e476648a8c96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0554 C9H7- 1 115.0553 0.66
124.9799 C6H2ClO- 2 124.98 -0.61
140.0507 C10H6N- 1 140.0506 0.62
152.0507 C11H6N- 1 152.0506 0.64
160.9567 C6H3Cl2O- 1 160.9566 0.41
164.0507 C12H6N- 1 164.0506 0.78
166.0663 C12H8N- 1 166.0662 0.52
167.0505 C12H7O- 2 167.0502 1.33
168.0455 C11H6NO- 1 168.0455 0.08
170.0613 C11H8NO- 1 170.0611 0.9
176.0509 C13H6N- 1 176.0506 1.97
179.0378 C12H5NO- 1 179.0377 0.55
184.0769 C12H10NO- 1 184.0768 0.56
186.0561 C11H8NO2- 1 186.0561 0.31
192.0455 C13H6NO- 1 192.0455 0.27
193.0533 C13H7NO- 1 193.0533 0.19
194.0612 C13H8NO- 1 194.0611 0.12
215.0145 C12H6ClNO- 1 215.0143 0.6
228.0221 C13H7ClNO- 1 228.0222 -0.5
229.03 C13H8ClNO- 1 229.03 0.17
230.0378 C13H9ClNO- 1 230.0378 -0.07
266.0146 C13H10Cl2NO- 1 266.0145 0.48
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
115.0554 68535.3 12
124.9799 14487.6 2
140.0507 196713.5 34
152.0507 60511.8 10
160.9567 122864.8 21
164.0507 105928.2 18
166.0663 5650585 999
167.0505 18486 3
168.0455 76268.7 13
170.0613 17636.9 3
176.0509 15541.4 2
179.0378 127682.8 22
184.0769 201448 35
186.0561 21821.3 3
192.0455 27728.9 4
193.0533 344444.6 60
194.0612 1383996.5 244
215.0145 308504.9 54
228.0221 129766.6 22
229.03 1417138.5 250
230.0378 576496.1 101
266.0146 48236.4 8
//
