ACCESSION: MSBNK-Eawag-EQ340306
RECORD_TITLE: 5-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 3403
CH$NAME: 5-Hydroxy Diclofenac
CH$NAME: 5-hydroxydiclofenac
CH$NAME: 2-[2-(2,6-dichloroanilino)-5-hydroxyphenyl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H11Cl2NO3
CH$EXACT_MASS: 311.01160
CH$SMILES: C1=CC(=C(C(=C1)Cl)NC2=C(C=C(C=C2)O)CC(=O)O)Cl
CH$IUPAC: InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)
CH$LINK: CAS
69002-84-2
CH$LINK: CHEBI
59612
CH$LINK: PUBCHEM
CID:3052566
CH$LINK: INCHIKEY
VNQURRWYKFZKJZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2314362
CH$LINK: COMPTOX
DTXSID00219059
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 10.3 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$SPLASH: splash10-001i-0390000000-1262de6802d3f5be7cf0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
98.9996 C5H4Cl+ 1 98.9996 -0.35
115.0541 C9H7+ 1 115.0542 -1.1
123.9949 C6H3ClN+ 2 123.9949 0.3
125.0027 C6H4ClN+ 2 125.0027 0.09
132.9607 C5H3Cl2+ 1 132.9606 0.36
139.0542 C11H7+ 1 139.0542 0.1
140.0495 C10H6N+ 1 140.0495 -0.11
140.0616 C11H8+ 1 140.0621 -3.3
159.9714 C6H4Cl2N+ 2 159.9715 -0.57
164.0495 C12H6N+ 1 164.0495 0.09
165.0574 C12H7N+ 1 165.0573 0.6
166.0652 C12H8N+ 1 166.0651 0.33
167.073 C12H9N+ 1 167.073 0.3
168.0808 C12H10N+ 1 168.0808 0.32
177.0572 C13H7N+ 1 177.0573 -0.34
178.0651 C13H8N+ 1 178.0651 0.02
179.0728 C13H9N+ 1 179.073 -0.56
183.0682 C12H9NO+ 1 183.0679 1.72
193.0523 C13H7NO+ 1 193.0522 0.23
194.0602 C13H8NO+ 1 194.06 0.67
195.0679 C13H9NO+ 1 195.0679 0.43
196.0758 C13H10NO+ 1 196.0757 0.36
200.0266 C12H7ClN+ 1 200.0262 2.48
201.034 C12H8ClN+ 1 201.034 0.06
202.0418 C12H9ClN+ 1 202.0418 0.08
204.0557 C13H6N3+ 1 204.0556 0.13
212.0264 C13H7ClN+ 1 212.0262 0.97
212.0708 C13H10NO2+ 1 212.0706 1.11
214.0419 C13H9ClN+ 1 214.0418 0.4
224.071 C14H10NO2+ 1 224.0706 1.63
226.086 C14H12NO2+ 1 226.0863 -0.95
229.0285 C13H8ClNO+ 1 229.0289 -1.72
230.0367 C13H9ClNO+ 1 230.0367 0.1
236.9924 C12HN2O4+ 1 236.9931 -3.01
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
98.9996 199067.6 1
115.0541 228947.8 1
123.9949 173579.6 1
125.0027 365153.9 2
132.9607 657416.8 3
139.0542 2844958.2 16
140.0495 1803867.9 10
140.0616 274778.2 1
159.9714 189548.9 1
164.0495 231759.7 1
165.0574 329067.4 1
166.0652 6748269.5 40
167.073 17873742 106
168.0808 1235376.2 7
177.0572 463588.4 2
178.0651 316955.5 1
179.0728 276595 1
183.0682 606885.8 3
193.0523 1156302.4 6
194.0602 10775427 64
195.0679 27817554 165
196.0758 5123687 30
200.0266 233906.3 1
201.034 2933280.8 17
202.0418 11410100 68
204.0557 240202.4 1
212.0264 877339.4 5
212.0708 221855.2 1
214.0419 4116182 24
224.071 289541.3 1
226.086 175990.7 1
229.0285 488519 2
230.0367 167477808 999
236.9924 272975.2 1
//
