ACCESSION: MSBNK-Athens_Univ-AU235603
RECORD_TITLE: Celecoxib; LC-ESI-QTOF; MS2; CE: 30 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 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 POSITIVE
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 10.242 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$FOCUSED_ION: BASE_PEAK 494.1503
MS$FOCUSED_ION: PRECURSOR_M/Z 382.0832
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$SPLASH: splash10-001i-0009000000-ab18eb9803d444497528
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  184.0357 CH9F3N3O2S+ 13 184.0362 -2.51
  185.0436 CH10F3N3O2S+ 13 185.044 -2.22
  207.1028 C15H13N+ 7 207.1043 -7.11
  208.1044 C8H13F3N3+ 7 208.1056 -5.6
  233.1066 C16H13N2+ 5 233.1073 -3.02
  261.0779 C17H11NO2+ 13 261.0784 -1.91
  262.0903 C17H11FN2+ 8 262.0901 0.98
  263.0965 C17H12FN2+ 5 263.0979 -5.34
  267.0739 C13H10F3N2O+ 8 267.074 -0.32
  275.0785 C12H15F2NO2S+ 9 275.0786 -0.31
  281.089 C17H11F2N2+ 6 281.0885 1.87
  282.0958 C17H12F2N2+ 3 282.0963 -1.71
  283.1031 C17H13F2N2+ 3 283.1041 -3.61
  284.1069 C16[13]CH13F2N2+ 1 284.108 -3.92
  286.0758 C13H13F3N2S+ 11 286.0746 4.24
  287.0797 C16H14FNOS+ 7 287.0775 7.81
  288.0805 C15[13]CH14FNOS+ 1 288.0814 -2.87
  300.0862 C17H11F3N2+ 6 300.0869 -2.25
  301.0928 C17H13F2NO2+ 4 301.0909 6.24
  302.1016 C17H13F3N2+ 2 302.1025 -2.98
  303.1093 C17H15F2NO2+ 2 303.1065 9.05
  304.1112 C16[13]CH15F2NO2+ 1 304.1104 2.62
  311.0706 C16H14F3OS+ 6 311.0712 -1.94
  317.0889 C17H12F3N2O+ 2 317.0896 -2.15
  318.0934 C17H13F3N2O+ 3 318.0974 -12.82
  332.0759 C17H11F3N2O2+ 3 332.0767 -2.31
  333.0774 C16[13]CH11F3N2O2+ 1 333.0806 -9.66
  334.0928 C17H13F3N2O2+ 1 334.0924 1.34
  342.0702 C17H13FN3O2S+ 3 342.0707 -1.61
  343.075 C15H14F3N2O2S+ 2 343.0723 7.94
  362.0763 C17H14F2N3O2S+ 1 362.0769 -1.64
  363.0791 C16[13]CH14F2N3O2S+ 1 363.0808 -4.78
  364.0741 C17H14F2N3O2[34]S+ 1 364.0733 2.22
  382.0827 C17H15F3N3O2S+ 1 382.0832 -1.26
  383.0847 C16[13]CH15F3N3O2S+ 1 383.0871 -6.12
  384.0806 C17H15F3N3O2[34]S+ 1 384.0795 2.77
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  184.0357 612 7
  185.0436 856 10
  207.1028 1508 18
  208.1044 420 5
  233.1066 968 11
  261.0779 500 6
  262.0903 640 7
  263.0965 756 9
  267.0739 456 5
  275.0785 1100 13
  281.089 1816 22
  282.0958 2956 36
  283.1031 3144 38
  284.1069 448 5
  286.0758 720 8
  287.0797 2732 33
  288.0805 688 8
  300.0862 4716 57
  301.0928 6552 80
  302.1016 10892 133
  303.1093 16856 205
  304.1112 2824 34
  311.0706 592 7
  317.0889 1152 14
  318.0934 432 5
  332.0759 5196 63
  333.0774 1236 15
  334.0928 744 9
  342.0702 1860 22
  343.075 584 7
  362.0763 30176 368
  363.0791 7164 87
  364.0741 2168 26
  382.0827 81760 999
  383.0847 17992 219
  384.0806 6064 74
//