ACCESSION: MSBNK-Athens_Univ-AU235659
RECORD_TITLE: Celecoxib; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.259 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 380.0667
MS$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$SPLASH: splash10-017j-0198000000-724805282c510897fd18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.0303 C9H3N2- 6 139.0302 0.88
  159.0377 C6H5F2N2O- 6 159.0375 1.27
  179.0425 C9H5F2N2- 6 179.0426 -0.89
  221.0932 C9H12F3N2O- 6 221.0907 11.11
  225.0609 C11H9F2NO2- 10 225.0607 1.15
  246.0982 C16H12N3- 5 246.1037 -22.16
  246.1072 C16H12N3- 2 246.1037 14.35
  247.1099 C14H13F2N2- 2 247.1052 19.04
  248.1056 C13[13]CH13F2N2- 1 248.108 -9.63
  249.0793 C16H11NO2- 9 249.0795 -0.98
  256.0867 C17H10N3- 6 256.088 -5.06
  268.0907 C17H13FO2- 5 268.0905 0.55
  269.0845 C16H11F2N2- 7 269.0896 -18.76
  269.0937 C13H12F3N2O- 4 269.0907 10.91
  275.0812 C15H10F3N2- 5 275.0802 3.81
  276.0928 C17H12N2O2- 5 276.0904 8.75
  277.0943 C16[13]CH12N2O2- 1 277.0932 3.82
  296.0968 C17H13FN2O2- 4 296.0967 0.42
  297.0979 C16[13]CH13FN2O2- 1 297.0995 -5.4
  316.1045 C17H13F3N3- 1 316.1067 -7.01
  317.1034 C16[13]CH13F3N3- 1 317.1095 -19.25
  380.069 C17H13F3N3O2S- 1 380.0686 0.97
  381.0673 C16[13]CH13F3N3O2S- 1 381.0714 -10.73
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  139.0303 436 72
  159.0377 908 150
  179.0425 1408 233
  221.0932 404 67
  225.0609 696 115
  246.0982 776 128
  246.1072 396 65
  247.1099 2252 373
  248.1056 384 63
  249.0793 484 80
  256.0867 412 68
  268.0907 616 102
  269.0845 396 65
  269.0937 368 61
  275.0812 320 53
  276.0928 3096 514
  277.0943 528 87
  296.0968 2232 370
  297.0979 500 83
  316.1045 6016 999
  317.1034 1400 232
  380.069 4008 665
  381.0673 932 154
//