ACCESSION: MSBNK-UFZ-WANA214813D9F1PH
RECORD_TITLE: Celecoxib; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0w30-0139000000-35c3268fcb5df980bff4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9803 H2NO2S+ 1 79.9801 3.02
  112.1125 C7H14N+ 1 112.1121 3.48
  116.0624 C9H8+ 2 116.0621 3.07
  117.0703 C9H9+ 2 117.0699 3.51
  131.0742 C6H10FNO+ 1 131.0741 0.76
  184.0375 C9H5F3N+ 1 184.0369 3.74
  185.0451 C9H6F3N+ 2 185.0447 2.41
  207.105 C12H14FNO+ 2 207.1054 -2.13
  208.1124 C15H14N+ 2 208.1121 1.78
  232.1006 C13H13FN2O+ 3 232.1006 -0.03
  233.1082 C13H14FN2O+ 2 233.1085 -1.33
  261.0829 C14H11F2N2O+ 3 261.0834 -1.73
  263.0988 C14H13F2N2O+ 2 263.099 -0.77
  267.0734 C13H10F3N2O+ 3 267.074 -1.97
  275.0796 C15H10F3N2+ 2 275.0791 2.1
  281.0897 C14H12F3N2O+ 2 281.0896 0.38
  282.0973 C14H13F3N2O+ 2 282.0974 -0.54
  283.1051 C14H14F3N2O+ 2 283.1053 -0.58
  287.0789 C16H10F3N2+ 2 287.0791 -0.49
  300.0878 C17H11F3N2+ 1 300.0869 3.08
  301.0955 C17H12F3N2+ 1 301.0947 2.72
  302.1034 C17H13F3N2+ 1 302.1025 2.87
  303.111 C17H14F3N2+ 1 303.1104 2.21
  317.0891 C17H12F3N2O+ 1 317.0896 -1.77
  342.0716 C17H13FN3O2S+ 1 342.0707 2.63
  362.0777 C17H14F2N3O2S+ 1 362.0769 2.06
  382.0837 C17H15F3N3O2S+ 1 382.0832 1.5
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  79.9803 1600.9 23
  112.1125 5549.3 82
  116.0624 1998.7 29
  117.0703 8665 128
  131.0742 1381.7 20
  184.0375 2059.1 30
  185.0451 2528.5 37
  207.105 9102.4 134
  208.1124 2646.9 39
  232.1006 1760.6 26
  233.1082 6349 94
  261.0829 1667.6 24
  263.0988 2911.7 43
  267.0734 3315.8 49
  275.0796 3337.3 49
  281.0897 7961.3 117
  282.0973 20467.4 303
  283.1051 13354 197
  287.0789 6770.8 100
  300.0878 23315.7 345
  301.0955 20313 300
  302.1034 26329.2 389
  303.111 27446.8 406
  317.0891 1740.7 25
  342.0716 3701.3 54
  362.0777 67471.4 999
  382.0837 29049.9 430
//