ACCESSION: MSBNK-Athens_Univ-AU114706
RECORD_TITLE: Diclofenac; LC-ESI-QTOF; MS2; CE: Ramp 21.5-32.2 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1147

CH$NAME: Diclofenac
CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₁Cl₂NO₂
CH$EXACT_MASS: 295.0166840
CH$SMILES: OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.3-29.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.508 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 515.2445
MS$FOCUSED_ION: PRECURSOR_M/Z 296.024
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0090000000-beaf7d6d04e0fd59b605
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  180.0795 C13H10N+ 1 180.0808 -7.02
  214.0414 C13H9ClN+ 1 214.0418 -1.74
  215.0489 C13H10ClN+ 1 215.0496 -3.2
  216.0396 C13H9[37]ClN+ 1 216.0394 1.07
  216.0502 C12[13]CH10ClN+ 1 216.0535 -15.29
  217.0461 C13H10[37]ClN+ 1 217.0472 -5.3
  218.0494 C13H11ClO+ 1 218.0493 0.45
  242.0376 C14H9ClNO+ 1 242.0367 3.78
  250.0181 C13H10Cl2N+ 1 250.0185 -1.34
  251.0204 C12[13]CH10Cl2N+ 1 251.0224 -7.86
  252.0149 C13H10Cl[37]ClN+ 1 252.0161 -4.71
  253.0159 C13H11Cl2O+ 1 253.0181 -9.01
  278.0158 C14H10Cl2NO+ 1 278.0134 8.54
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  180.0795 1372 18
  214.0414 50272 681
  215.0489 73728 999
  216.0396 10404 140
  216.0502 9460 128
  217.0461 15648 212
  218.0494 1900 25
  242.0376 784 10
  250.0181 8440 114
  251.0204 1660 22
  252.0149 5684 77
  253.0159 416 5
  278.0158 492 6
//