ACCESSION: MSBNK-Athens_Univ-AU235660
RECORD_TITLE: Celecoxib; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
DATE: 2019.03.29
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 2356

CH$NAME: Celecoxib
CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₄F₃N₃O₂S
CH$EXACT_MASS: 381.0758823
CH$SMILES: CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
CH$IUPAC: InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
CH$LINK: CAS 184007-95-2
CH$LINK: CHEBI 41423
CH$LINK: KEGG C07589
CH$LINK: PUBCHEM CID:2662
CH$LINK: INCHIKEY RZEKVGVHFLEQIL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2562
CH$LINK: COMPTOX DTXSID0022777

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.258 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 380.0674
MS$FOCUSED_ION: PRECURSOR_M/Z 380.0686
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-004i-0490000000-0b6fde7d96dea087de34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.054 C8H6N2- 6 130.0536 2.58
  139.0327 C3H5F2N2O2- 6 139.0325 2.02
  159.0368 C9H4FN2- 6 159.0364 2.3
  179.0417 C6H10FNO2S- 7 179.0422 -2.8
  198.0399 C9H9FNOS- 8 198.0394 2.39
  221.0952 C14H11N3- 5 221.0958 -3.07
  225.0616 C14H11NS- 10 225.0618 -0.57
  247.1106 C16H13N3- 2 247.1115 -3.48
  249.084 C13H11F2N2O- 5 249.0845 -2.07
  256.0875 C17H10N3- 6 256.088 -1.94
  275.0872 C14H11F2N3O- 6 275.0876 -1.27
  276.094 C15H11F3N2- 6 276.088 21.69
  277.0904 C14[13]CH11F3N2- 1 277.0908 -1.25
  296.096 C17H13FN2O2- 4 296.0967 -2.29
  316.106 C17H13F3N3- 1 316.1067 -2.13
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  130.054 336 190
  139.0327 516 292
  159.0368 1316 746
  179.0417 1224 694
  198.0399 360 204
  221.0952 360 204
  225.0616 1760 999
  247.1106 1356 769
  249.084 480 272
  256.0875 364 206
  275.0872 320 181
  276.094 1752 994
  277.0904 396 224
  296.096 572 324
  316.106 712 404
//