ACCESSION: MSBNK-UFZ-WANA2148213166PH
RECORD_TITLE: Celecoxib; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 12.021 min

MS$FOCUSED_ION: BASE_PEAK 552.1919
MS$FOCUSED_ION: PRECURSOR_M/Z 382.0832
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3202943.5
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$SPLASH: splash10-001i-0392000000-0bf5837138eb3d96351a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 2 65.0386 0.14
  75.0231 C6H3+ 1 75.0229 2.98
  91.0546 C7H7+ 1 91.0542 4.12
  108.0449 C6H6NO+ 1 108.0444 4.75
  109.0287 C6H5O2+ 2 109.0284 3.08
  112.1126 C7H14N+ 1 112.1121 4.44
  115.0547 CH7F2N3O+ 2 115.0552 -4.09
  116.05 C8H6N+ 1 116.0495 4.49
  116.0626 CH8F2N3O+ 2 116.063 -3.72
  117.0577 C8H7N+ 1 117.0573 3.22
  117.0703 C9H9+ 2 117.0699 3.78
  118.0655 C8H8N+ 1 118.0651 3.06
  119.061 C4H8FN2O+ 2 119.0615 -4.75
  130.0657 C9H8N+ 2 130.0651 4.16
  131.0735 C6H10FNO+ 2 131.0741 -4.7
  133.0455 CH6F3N3O+ 2 133.0457 -1.95
  138.9851 C6H3O2S+ 2 138.9848 2.24
  142.0655 C10H8N+ 1 142.0651 2.49
  165.0391 C6H6F3NO+ 2 165.0396 -3.12
  165.0704 C5H9F2N3O+ 4 165.0708 -2.29
  166.047 C9H6F2N+ 2 166.0463 4.62
  179.0861 C6H11F2N3O+ 4 179.0865 -1.91
  180.0628 C7H9F3NO+ 1 180.0631 -1.3
  184.0181 C14H2N+ 2 184.0182 -0.44
  184.0376 C9H5F3N+ 1 184.0369 4.24
  185.0455 C9H6F3N+ 1 185.0447 4.31
  192.0813 C14H10N+ 2 192.0808 2.48
  193.0894 C11H12FNO+ 2 193.0897 -1.94
  204.0816 C12H11FNO+ 2 204.0819 -1.32
  205.0899 C12H12FNO+ 2 205.0897 0.85
  206.0972 C12H13FNO+ 2 206.0976 -1.96
  207.1049 C12H14FNO+ 2 207.1054 -2.38
  212.0432 C14H6F2+ 3 212.0432 -0.17
  218.0847 C12H11FN2O+ 2 218.085 -1.2
  221.0198 C15H3F2+ 4 221.0197 0.45
  231.0928 C13H12FN2O+ 2 231.0928 -0.06
  232.1004 C13H13FN2O+ 2 232.1006 -1.17
  233.1081 C13H14FN2O+ 2 233.1085 -1.49
  235.0796 C16H10FN+ 4 235.0792 1.98
  236.0876 C13H12F2NO+ 2 236.0881 -2.34
  254.0789 C13H11F3NO+ 1 254.0787 0.67
  255.0737 C12H10F3N2O+ 2 255.074 -1.23
  261.0832 C14H11F2N2O+ 2 261.0834 -0.69
  262.0912 C14H12F2N2O+ 3 262.0912 -0.16
  263.0987 C17H12FN2+ 2 263.0979 2.86
  266.0659 C13H9F3N2O+ 2 266.0661 -0.8
  275.08 C15H10F3N2+ 1 275.0791 3.49
  280.0818 C14H11F3N2O+ 2 280.0818 0.16
  281.0894 C14H12F3N2O+ 2 281.0896 -0.65
  282.0972 C14H13F3N2O+ 2 282.0974 -1.02
  283.1051 C14H14F3N2O+ 2 283.1053 -0.74
  287.08 C13H15F2NO2S+ 2 287.0786 4.97
  300.0878 C17H11F3N2+ 1 300.0869 2.94
  301.0956 C17H12F3N2+ 1 301.0947 2.89
  302.1033 C17H13F3N2+ 1 302.1025 2.43
  362.0777 C17H14F2N3O2S+ 1 362.0769 2.11
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  65.0386 2375.1 31
  75.0231 8543.8 114
  91.0546 11010.6 148
  108.0449 4462.7 60
  109.0287 3122.6 42
  112.1126 1999.1 26
  115.0547 6606 88
  116.05 1517.2 20
  116.0626 6697.6 90
  117.0577 1760.1 23
  117.0703 6019.8 80
  118.0655 4703.4 63
  119.061 1569.3 21
  130.0657 5229.3 70
  131.0735 10045.7 135
  133.0455 1433.8 19
  138.9851 1707.5 22
  142.0655 1610.2 21
  165.0391 17292.8 232
  165.0704 1030.4 13
  166.047 4090.4 55
  179.0861 2727.8 36
  180.0628 8085.7 108
  184.0181 9085.3 122
  184.0376 3543.7 47
  185.0455 7947.4 106
  192.0813 2132.7 28
  193.0894 4104.4 55
  204.0816 2686.3 36
  205.0899 1430.6 19
  206.0972 13033.6 175
  207.1049 17567.8 236
  212.0432 1938.6 26
  218.0847 3963.7 53
  221.0198 4785.4 64
  231.0928 6844.6 92
  232.1004 9822.7 132
  233.1081 27352.2 368
  235.0796 2525.7 33
  236.0876 3470.6 46
  254.0789 2242.5 30
  255.0737 7544.6 101
  261.0832 13115.9 176
  262.0912 10851 146
  263.0987 16311.2 219
  266.0659 2996.1 40
  275.08 1762.9 23
  280.0818 9502.2 127
  281.0894 74246.7 999
  282.0972 70013.4 942
  283.1051 11507.1 154
  287.08 10830.4 145
  300.0878 16247.8 218
  301.0956 30641 412
  302.1033 13348.7 179
  362.0777 19777 266
//