ACCESSION: MSBNK-Eawag-EQ340354
RECORD_TITLE: 5-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 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 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
//