ACCESSION: MSBNK-CASMI_2016-SM856902
RECORD_TITLE: Diclofenac; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8569

CH$NAME: Diclofenac
CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₁Cl₂NO₂
CH$EXACT_MASS: 295.01668
CH$SMILES: OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
CH$LINK: CAS 79183-19-0
CH$LINK: CHEBI 47381
CH$LINK: KEGG C01690
CH$LINK: PUBCHEM CID:3033
CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2925
CH$LINK: COMPTOX DTXSID6022923

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.253 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.0239
MS$FOCUSED_ION: PRECURSOR_M/Z 296.024
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 2.3.1

PK$SPLASH: splash10-0i00-0090000000-c627af8df018c1c51b07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  179.0729 C13H9N+ 1 179.073 -0.39
  180.0806 C13H10N+ 1 180.0808 -0.79
  214.0417 C13H9ClN+ 1 214.0418 -0.27
  215.0495 C13H10ClN+ 1 215.0496 -0.38
  243.0402 C9H10ClN3O3+ 1 243.0405 -1.21
  250.0185 C13H10Cl2N+ 1 250.0185 -0.03
  278.0134 C14H10Cl2NO+ 1 278.0134 0.16
  296.024 C14H12Cl2NO2+ 1 296.024 0.28
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  179.0729 104462.3 2
  180.0806 639834.4 13
  214.0417 38789420 796
  215.0495 48646516 999
  243.0402 294922.2 6
  250.0185 25827958 530
  278.0134 13993288 287
  296.024 8031105 164
//