ACCESSION: MSBNK-UFZ-WANA2148155BE0PH
RECORD_TITLE: Celecoxib; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 381.075882348
CH$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 D00567
CH$LINK: PUBCHEM CID:2662
CH$LINK: INCHIKEY RZEKVGVHFLEQIL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2562
CH$LINK: COMPTOX DTXSID0022777

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.023 min

MS$FOCUSED_ION: BASE_PEAK 552.1917
MS$FOCUSED_ION: PRECURSOR_M/Z 382.0832
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3841961.75
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 3.11.2

PK$SPLASH: splash10-0gx0-0197000000-9804114a8e3df48fa087
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.1126 C7H14N+ 1 112.1121 4.23
  116.0626 C9H8+ 2 116.0621 4.58
  117.0704 C9H9+ 2 117.0699 4.35
  131.0741 C6H10FNO+ 1 131.0741 -0.06
  185.0455 C9H6F3N+ 1 185.0447 4.23
  207.105 C12H14FNO+ 2 207.1054 -1.83
  208.1125 C15H14N+ 2 208.1121 1.92
  232.1008 C13H13FN2O+ 2 232.1006 0.76
  233.108 C13H14FN2O+ 2 233.1085 -2.12
  261.084 C14H11F2N2O+ 2 261.0834 2.24
  262.0903 C17H11FN2+ 2 262.0901 0.96
  263.0989 C14H13F2N2O+ 3 263.099 -0.43
  267.0735 C13H10F3N2O+ 3 267.074 -1.63
  275.0795 C15H10F3N2+ 2 275.0791 1.43
  281.0893 C14H12F3N2O+ 2 281.0896 -1.03
  282.0972 C14H13F3N2O+ 2 282.0974 -0.86
  287.0794 C16H10F3N2+ 2 287.0791 1.11
  300.0877 C17H11F3N2+ 1 300.0869 2.57
  301.0954 C17H12F3N2+ 1 301.0947 2.42
  302.1031 C17H13F3N2+ 1 302.1025 1.96
  303.1113 C17H14F3N2+ 1 303.1104 3.21
  342.0716 C17H13FN3O2S+ 1 342.0707 2.72
  362.0775 C17H14F2N3O2S+ 1 362.0769 1.64
  382.0823 C17H15F3N3O2S+ 1 382.0832 -2.33
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  112.1126 3951.6 131
  116.0626 2128.8 70
  117.0704 3956.6 131
  131.0741 1770.7 58
  185.0455 2308.8 76
  207.105 7416.8 246
  208.1125 1929.9 64
  232.1008 2549.1 84
  233.108 7819.3 259
  261.084 2526.2 83
  262.0903 3837.1 127
  263.0989 5651.3 187
  267.0735 6304.2 209
  275.0795 1324.1 44
  281.0893 14392.2 478
  282.0972 30059.5 999
  287.0794 6643.2 220
  300.0877 11790 391
  301.0954 17564.3 583
  302.1031 10963.6 364
  303.1113 5409.3 179
  342.0716 1953.9 64
  362.0775 27145.2 902
  382.0823 1789.2 59
//