ACCESSION: MSBNK-UFZ-WANA214811C9CFPH
RECORD_TITLE: Celecoxib; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-0f89-0009000000-6be25cc2020aec0a3854
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9801 H2NO2S+ 1 79.9801 0.07
  112.1123 C7H14N+ 1 112.1121 2.19
  116.062 C9H8+ 2 116.0621 -0.28
  117.0701 C9H9+ 2 117.0699 2.14
  184.0375 C9H5F3N+ 1 184.0369 3.41
  207.1049 C12H14FNO+ 2 207.1054 -2.35
  233.1076 C16H13N2+ 2 233.1073 1.28
  263.0986 C14H13F2N2O+ 2 263.099 -1.7
  275.0799 C15H10F3N2+ 2 275.0791 3.2
  282.0972 C14H13F3N2O+ 2 282.0974 -0.97
  283.105 C14H14F3N2O+ 2 283.1053 -1.12
  287.0779 C13H15F2NO2S+ 3 287.0786 -2.32
  300.0874 C17H11F3N2+ 1 300.0869 1.86
  301.0955 C17H12F3N2+ 1 301.0947 2.52
  302.1029 C17H13F3N2+ 1 302.1025 1.25
  303.1108 C17H14F3N2+ 1 303.1104 1.4
  317.0902 C17H12F3N2O+ 1 317.0896 1.79
  342.0717 C17H13FN3O2S+ 1 342.0707 2.9
  362.0772 C17H14F2N3O2S+ 1 362.0769 0.8
  382.0834 C17H15F3N3O2S+ 1 382.0832 0.55
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  79.9801 1217.5 5
  112.1123 3979 16
  116.062 1167.8 4
  117.0701 7540 31
  184.0375 1716 7
  207.1049 6110.6 25
  233.1076 3676.7 15
  263.0986 1614 6
  275.0799 3198.8 13
  282.0972 7020.2 29
  283.105 5925.1 24
  287.0779 3920 16
  300.0874 37054.2 154
  301.0955 12583.5 52
  302.1029 36022.3 150
  303.1108 56906.4 236
  317.0902 3316.2 13
  342.0717 3062.2 12
  362.0772 89335.3 372
  382.0834 239883.5 999
//