ACCESSION: MSBNK-UFZ-WANA2148237762PH
RECORD_TITLE: Celecoxib; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-001i-1390000000-a11c4713ab1cbc1f5bdd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.8
  65.0387 C5H5+ 1 65.0386 2.37
  75.0232 C6H3+ 1 75.0229 3.08
  91.0546 C7H7+ 1 91.0542 4.04
  108.0446 C6H6NO+ 1 108.0444 1.93
  109.0288 C6H5O2+ 2 109.0284 3.92
  112.1124 C7H14N+ 1 112.1121 3.08
  115.0548 CH7F2N3O+ 2 115.0552 -3.49
  116.0626 CH8F2N3O+ 2 116.063 -3.79
  117.0577 C8H7N+ 1 117.0573 3.22
  117.0703 C9H9+ 2 117.0699 3.39
  118.0655 C8H8N+ 1 118.0651 3.51
  119.0611 C4H8FN2O+ 1 119.0615 -3.79
  130.0656 C9H8N+ 1 130.0651 3.69
  131.0734 C6H10FNO+ 2 131.0741 -4.94
  133.0461 CH6F3N3O+ 2 133.0457 2.64
  142.0656 C10H8N+ 1 142.0651 3.03
  165.0391 C6H6F3NO+ 2 165.0396 -3.21
  179.0861 C6H11F2N3O+ 4 179.0865 -1.83
  180.0634 C7H9F3NO+ 1 180.0631 2
  184.018 C14H2N+ 2 184.0182 -0.94
  185.0451 C9H6F3N+ 2 185.0447 2.08
  190.0655 C11H9FNO+ 2 190.0663 -3.92
  191.0737 C11H10FNO+ 2 191.0741 -2.3
  192.0811 C14H10N+ 2 192.0808 1.69
  193.0896 C11H12FNO+ 1 193.0897 -0.68
  204.0816 C12H11FNO+ 2 204.0819 -1.62
  205.0894 C12H12FNO+ 2 205.0897 -1.53
  206.0974 C12H13FNO+ 2 206.0976 -0.92
  207.105 C12H14FNO+ 2 207.1054 -2.09
  212.0441 C14H6F2+ 2 212.0432 4.37
  218.085 C12H11FN2O+ 1 218.085 -0.15
  221.0199 C15H3F2+ 4 221.0197 0.59
  231.0924 C13H12FN2O+ 2 231.0928 -1.71
  232.1002 C13H13FN2O+ 2 232.1006 -2.09
  233.108 C13H14FN2O+ 2 233.1085 -1.88
  234.0709 C16H9FN+ 3 234.0714 -1.92
  236.0877 C13H12F2NO+ 2 236.0881 -2.08
  240.0621 C12H9F3NO+ 4 240.0631 -3.97
  247.0676 C13H9F2N2O+ 2 247.0677 -0.58
  254.0781 C13H11F3NO+ 4 254.0787 -2.45
  255.074 C12H10F3N2O+ 2 255.074 0.15
  261.0827 C14H11F2N2O+ 3 261.0834 -2.79
  263.0987 C17H12FN2+ 2 263.0979 2.86
  267.0734 C16H9F2N2+ 3 267.0728 2.05
  281.0893 C14H12F3N2O+ 2 281.0896 -1.3
  282.0971 C14H13F3N2O+ 2 282.0974 -1.34
  283.1055 C14H14F3N2O+ 2 283.1053 0.66
  300.0881 C17H11F3N2+ 1 300.0869 3.96
  301.0953 C17H12F3N2+ 1 301.0947 1.97
  302.1035 C17H13F3N2+ 1 302.1025 3.23
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  58.0652 1169.9 30
  65.0387 2063.9 53
  75.0232 6605 171
  91.0546 8547.8 222
  108.0446 3220.8 83
  109.0288 1691.9 43
  112.1124 1433.7 37
  115.0548 4609 119
  116.0626 1565.6 40
  117.0577 1670 43
  117.0703 1054.9 27
  118.0655 2741.4 71
  119.0611 1713.5 44
  130.0656 4939 128
  131.0734 6268.9 162
  133.0461 1274.8 33
  142.0656 1336.9 34
  165.0391 12682.5 329
  179.0861 1682.6 43
  180.0634 2933.1 76
  184.018 2430.1 63
  185.0451 3232.4 83
  190.0655 1574 40
  191.0737 2275.1 59
  192.0811 1873.1 48
  193.0896 2486.3 64
  204.0816 3221.5 83
  205.0894 1436.2 37
  206.0974 7733.6 200
  207.105 5372.8 139
  212.0441 1186.6 30
  218.085 4161.2 108
  221.0199 1797 46
  231.0924 4474.3 116
  232.1002 6858.2 178
  233.108 11216.2 291
  234.0709 1445.8 37
  236.0877 2081.4 54
  240.0621 1265 32
  247.0676 3736.2 97
  254.0781 2804.2 72
  255.074 3965 103
  261.0827 10420 270
  263.0987 6243.4 162
  267.0734 15742.7 408
  281.0893 38453.4 999
  282.0971 14210.1 369
  283.1055 1479.8 38
  300.0881 3926.4 102
  301.0953 7834.4 203
  302.1035 1352 35
//