ACCESSION: MSBNK-Eawag-EQ339707
RECORD_TITLE: 4`-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-014i-0910000000-5e5782b650537ff5664b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.33
77.0385 C6H5+ 1 77.0386 -0.73
84.9839 C4H2Cl+ 1 84.984 -0.28
88.9788 C3H2ClO+ 1 88.9789 -0.89
89.0385 C7H5+ 1 89.0386 -1.31
91.0541 C7H7+ 1 91.0542 -1.06
95.0491 C6H7O+ 1 95.0491 -0.64
113.0385 C9H5+ 1 113.0386 -0.5
114.0105 C5H5ClN+ 2 114.0105 -0.12
115.0542 C9H7+ 1 115.0542 -0.41
116.0494 C8H6N+ 1 116.0495 -0.48
126.0463 C10H6+ 1 126.0464 -0.96
128.0493 C9H6N+ 1 128.0495 -1.37
137.0389 C11H5+ 1 137.0386 2.51
138.0463 C11H6+ 1 138.0464 -0.59
139.0542 C11H7+ 1 139.0542 -0.26
140.0494 C10H6N+ 1 140.0495 -0.4
141.0573 C10H7N+ 1 141.0573 -0.29
141.0699 C11H9+ 1 141.0699 0.09
142.065 C10H8N+ 1 142.0651 -0.6
146.0599 C9H8NO+ 1 146.06 -0.76
148.9553 C5H3Cl2O+ 1 148.9555 -1.59
149.0384 C12H5+ 1 149.0386 -0.92
154.0652 C11H8N+ 1 154.0651 0.55
164.0494 C12H6N+ 1 164.0495 -0.52
165.0574 C12H7N+ 1 165.0573 0.42
166.0651 C12H8N+ 1 166.0651 -0.21
167.0729 C12H9N+ 1 167.073 -0.54
168.0808 C12H10N+ 1 168.0808 -0.03
169.0648 C12H9O+ 2 169.0648 -0.01
170.0599 C11H8NO+ 1 170.06 -0.77
175.0414 C13H5N+ 1 175.0417 -1.43
175.9666 C6H4Cl2NO+ 2 175.9664 0.71
176.0494 C13H6N+ 1 176.0495 -0.43
177.0572 C13H7N+ 1 177.0573 -0.4
178.065 C13H8N+ 1 178.0651 -0.93
179.0605 C12H7N2+ 1 179.0604 0.42
179.0723 C13H9N+ 1 179.073 -3.86
181.052 C12H7NO+ 1 181.0522 -1.02
182.0599 C12H8NO+ 1 182.06 -0.61
183.0681 C12H9NO+ 1 183.0679 1.12
184.0755 C12H10NO+ 1 184.0757 -1.03
193.052 C13H7NO+ 1 193.0522 -1.01
194.06 C13H8NO+ 1 194.06 -0.36
195.0678 C13H9NO+ 1 195.0679 -0.13
196.0757 C13H10NO+ 1 196.0757 -0.15
201.0339 C12H8ClN+ 1 201.034 -0.24
202.0417 C12H9ClN+ 1 202.0418 -0.66
204.0555 C13H6N3+ 1 204.0556 -0.85
212.0261 C13H7ClN+ 1 212.0262 -0.16
214.042 C13H9ClN+ 1 214.0418 0.97
229.0287 C13H8ClNO+ 1 229.0289 -0.93
230.0367 C13H9ClNO+ 1 230.0367 -0.17
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
65.0385 92632.6 1
77.0385 115978 2
84.9839 278343.3 5
88.9788 122198 2
89.0385 364173.8 7
91.0541 125209.9 2
95.0491 172786.6 3
113.0385 405421.4 8
114.0105 312930.8 6
115.0542 2531741.8 51
116.0494 916933.8 18
126.0463 168494.3 3
128.0493 210847.9 4
137.0389 73762.6 1
138.0463 114652.9 2
139.0542 15168044 310
140.0494 15999464 327
141.0573 88694.8 1
141.0699 94487.6 1
142.065 384470.3 7
146.0599 84784.2 1
148.9553 182248.9 3
149.0384 72370.4 1
154.0652 325899.2 6
164.0494 410592.5 8
165.0574 661336.6 13
166.0651 28291528 579
167.0729 48795828 999
168.0808 690153.7 14
169.0648 247772.1 5
170.0599 154341.7 3
175.0414 74336.6 1
175.9666 77747.6 1
176.0494 216291.4 4
177.0572 1374431.2 28
178.065 311929.7 6
179.0605 102128.4 2
179.0723 156811.6 3
181.052 97063 1
182.0599 87261.2 1
183.0681 189440.5 3
184.0755 594061.2 12
193.052 189501.9 3
194.06 1812455.8 37
195.0678 22149838 453
196.0757 538670.2 11
201.0339 1107357.5 22
202.0417 2142158 43
204.0555 89399.4 1
212.0261 1142629.5 23
214.042 218833.3 4
229.0287 380814.4 7
230.0367 16575858 339
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