ACCESSION: MSBNK-CASMI_2016-SM851653
RECORD_TITLE: Celecoxib; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8516

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$EXACT_MASS: 381.07588
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.081 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 380.0685
MS$FOCUSED_ION: PRECURSOR_M/Z 380.0686
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-001i-0029000000-1a5ed66ff895eeb127ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  87.9989 C3H4OS- 1 87.9988 0.72
  108.0055 C3H5FOS- 1 108.0051 4.15
  115.0294 C2H2FN5- 1 115.03 -4.62
  129.0455 C8H5N2- 1 129.0458 -2.29
  130.0534 C8H6N2- 1 130.0536 -1.88
  139.0301 C9H3N2- 1 139.0302 -0.51
  159.0364 C9H4FN2- 2 159.0364 0.18
  179.0427 C9H5F2N2- 2 179.0426 0.45
  198.041 C9H5F3N2- 2 198.041 -0.04
  199.0491 C9H6F3N2- 2 199.0489 1.3
  220.1006 C15H12N2- 1 220.1006 0.05
  221.0961 C14H11N3- 2 221.0958 1.07
  221.1084 C15H13N2- 1 221.1084 0.02
  224.057 C11H7F3N2- 2 224.0567 1.39
  225.0523 C15H7F2- 4 225.0521 0.96
  225.0648 C11H8F3N2- 2 225.0645 1.09
  225.0836 C14H10FN2- 2 225.0834 1.02
  229.0772 C16H9N2- 2 229.0771 0.12
  245.0964 C16H11N3- 2 245.0958 2.24
  246.1038 C16H12N3- 2 246.1037 0.35
  247.1116 C16H13N3- 1 247.1115 0.25
  248.0868 C12H10F2N4- 1 248.0879 -4.37
  249.0834 C16H10FN2- 2 249.0834 0.22
  251.0994 C16H12FN2- 2 251.099 1.63
  255.0808 C14H10FN3O- 2 255.0813 -1.96
  256.0882 C17H10N3- 2 256.088 0.59
  268.0944 C17H12F2N- 2 268.0943 0.41
  269.0899 C16H11F2N2- 2 269.0896 1.38
  275.0873 C14H11F2N3O- 2 275.0876 -0.86
  276.0943 C17H11FN3- 2 276.0942 0.01
  277.0785 C17H10FN2O- 2 277.0783 0.86
  295.0925 C17H11F2N3- 2 295.0927 -0.43
  296.1005 C17H12F2N3- 2 296.1005 -0.07
  315.0981 C17H12F3N3- 1 315.0989 -2.36
  316.1067 C17H13F3N3- 1 316.1067 -0.08
  317.0906 C17H12F3N2O- 1 317.0907 -0.48
  380.0687 C17H13F3N3O2S- 1 380.0686 0.2
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  87.9989 145636.2 11
  108.0055 61176.1 4
  115.0294 13622.9 1
  129.0455 23707.7 1
  130.0534 135000.2 10
  139.0301 198961 15
  159.0364 496509.7 37
  179.0427 562471.2 42
  198.041 60897.9 4
  199.0491 24073.9 1
  220.1006 28500.3 2
  221.0961 170139.8 12
  221.1084 52996.1 4
  224.057 37398.1 2
  225.0523 88962.5 6
  225.0648 332681.9 25
  225.0836 22734 1
  229.0772 59452 4
  245.0964 39741.6 3
  246.1038 221456.5 16
  247.1116 619319.9 47
  248.0868 52238.8 3
  249.0834 226392 17
  251.0994 34500.7 2
  255.0808 49429.5 3
  256.0882 238321.2 18
  268.0944 154076.1 11
  269.0899 98632.6 7
  275.0873 95378 7
  276.0943 1350579.1 102
  277.0785 47721.7 3
  295.0925 66530.9 5
  296.1005 958371.4 73
  315.0981 55059.5 4
  316.1067 2978484.8 227
  317.0906 88583.2 6
  380.0687 13105456 999
//