MassBank Record: EQ340354



 5-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ340354
RECORD_TITLE: 5-Hydroxy Diclofenac; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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$LINK: PUBCHEM 3052566 CH$LINK: INCHIKEY VNQURRWYKFZKJZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2314362
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 310.0042 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: splash10-016u-0960000000-80a0344b9a1b67b22b33 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 123.9959 C6H3ClN- 2 123.996 -0.49 166.0662 C12H8N- 1 166.0662 -0.14 167.0503 C12H7O- 2 167.0502 0.19 179.0376 C12H5NO- 1 179.0377 -0.12 187.0194 C11H6ClN- 2 187.0194 -0.14 188.0273 C11H7ClN- 2 188.0273 0.26 192.0456 C13H6NO- 1 192.0455 0.43 193.0533 C13H7NO- 1 193.0533 -0.17 194.0611 C13H8NO- 1 194.0611 -0.24 198.0559 C12H8NO2- 1 198.0561 -0.57 200.0274 C12H7ClN- 1 200.0273 0.85 202.0428 C12H9ClN- 1 202.0429 -0.4 215.0145 C12H6ClNO- 1 215.0143 0.6 228.0223 C13H7ClNO- 1 228.0222 0.59 229.03 C13H8ClNO- 1 229.03 -0.18 230.0378 C13H9ClNO- 1 230.0378 -0.15 266.0152 C13H10Cl2NO- 1 266.0145 2.77 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 123.9959 51400 31 166.0662 821610.6 501 167.0503 672231.7 410 179.0376 91171.6 55 187.0194 163915.3 100 188.0273 27159.5 16 192.0456 445398.6 272 193.0533 261861.4 159 194.0611 1635570.8 999 198.0559 19156.4 11 200.0274 18371.4 11 202.0428 15482.4 9 215.0145 868561.9 530 228.0223 164719.4 100 229.03 1549143.4 946 230.0378 592185.6 361 266.0152 23177.7 14 //