MassBank Record: SM851602



 Celecoxib; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM851602
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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 2562
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 12.089 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 552.1908 MS$FOCUSED_ION: PRECURSOR_M/Z 382.0832 MS$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-0029000000-13ff69b3abd31dde6bae PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0387 C5H5+ 1 65.0386 2.04 79.9801 H2NO2S+ 1 79.9801 0.32 91.0542 C7H7+ 2 91.0542 -0.09 105.0699 C8H9+ 2 105.0699 -0.1 108.0443 C6H6NO+ 1 108.0444 -0.55 109.0284 C6H5O2+ 2 109.0284 0.07 115.0543 C9H7+ 2 115.0542 0.34 116.0621 C9H8+ 2 116.0621 0.34 117.0573 C8H7N+ 1 117.0573 0.24 117.0699 C9H9+ 2 117.0699 0.02 118.0652 C8H8N+ 1 118.0651 0.43 130.0651 C9H8N+ 2 130.0651 -0.19 131.073 C9H9N+ 1 131.073 0.04 138.9847 C6H3O2S+ 2 138.9848 -0.6 153.051 C9H7F2+ 3 153.051 -0.47 160.0557 C10H7FN+ 3 160.0557 0.15 165.0384 C9H5F2N+ 3 165.0385 -0.26 166.0462 C9H6F2N+ 3 166.0463 -0.61 180.062 C10H8F2N+ 3 180.0619 0.22 182.0413 C9H6F2NO+ 1 182.0412 0.73 184.0176 C6H6N3O2S+ 2 184.0175 0.51 184.0366 C6H10F2O2S+ 3 184.0364 1.13 185.0448 C9H6F3N+ 3 185.0447 0.76 187.0478 C8H6F3N2+ 2 187.0478 0.23 193.0887 C14H11N+ 2 193.0886 0.61 201.0635 C9H8F3N2+ 2 201.0634 0.41 204.0811 C15H10N+ 3 204.0808 1.62 205.0888 C15H11N+ 3 205.0886 0.74 206.0965 C15H12N+ 1 206.0964 0.17 207.1042 C15H13N+ 1 207.1043 -0.03 208.1122 C15H14N+ 2 208.1121 0.58 221.0191 C7H7F2N2O2S+ 3 221.0191 0.17 231.0916 C16H11N2+ 1 231.0917 -0.34 232.0995 C16H12N2+ 2 232.0995 0.02 233.1073 C16H13N2+ 1 233.1073 -0.16 235.078 C8H14FN3O2S+ 4 235.0785 -2.06 236.0865 C8H15FN3O2S+ 2 236.0864 0.43 242.0837 C17H10N2+ 1 242.0838 -0.76 243.0918 C17H11N2+ 2 243.0917 0.39 247.0667 C16H8FN2+ 3 247.0666 0.26 254.0776 C16H10F2N+ 4 254.0776 0.18 255.0727 C15H9F2N2+ 2 255.0728 -0.56 255.0858 C16H11F2N+ 3 255.0854 1.52 256.0932 C16H12F2N+ 2 256.0932 -0.08 260.0739 C14H14NO2S+ 2 260.074 -0.39 261.0822 C17H10FN2+ 3 261.0823 -0.05 262.09 C17H11FN2+ 2 262.0901 -0.2 263.0979 C17H12FN2+ 2 263.0979 0.11 267.0729 C16H9F2N2+ 3 267.0728 0.21 272.0617 C17H7FN3+ 3 272.0619 -0.66 273.0683 C14H13N2O2S+ 2 273.0692 -3.29 275.079 C15H10F3N2+ 2 275.0791 -0.16 279.0924 C17H12FN2O+ 1 279.0928 -1.63 280.0811 C17H10F2N2+ 3 280.0807 1.49 281.0886 C17H11F2N2+ 2 281.0885 0.47 282.0964 C17H12F2N2+ 2 282.0963 0.22 283.1042 C17H13F2N2+ 2 283.1041 0.4 286.072 C16H9F3N2+ 2 286.0712 2.55 287.079 C16H10F3N2+ 2 287.0791 -0.15 294.0794 C17H11FN2O2+ 1 294.0799 -1.73 299.0987 C17H13F2N2O+ 2 299.099 -1.07 300.0871 C17H11F3N2+ 1 300.0869 0.62 301.0948 C17H12F3N2+ 1 301.0947 0.38 302.1025 C17H13F3N2+ 1 302.1025 0.04 303.1104 C17H14F3N2+ 1 303.1104 0.21 310.0646 C16H12N3O2S+ 2 310.0645 0.5 311.0725 C16H13N3O2S+ 2 311.0723 0.76 312.0709 C17H10F2N2O2+ 1 312.0705 1.2 313.1139 C16H13F2N5+ 2 313.1134 1.81 314.086 C17H12F2N2O2+ 1 314.0861 -0.43 314.123 C13H15F3N5O+ 1 314.1223 2.22 315.1298 C16H15F2N5+ 1 315.129 2.51 317.0901 C17H12F3N2O+ 1 317.0896 1.39 332.0767 C17H11F3N2O2+ 1 332.0767 -0.15 334.0923 C17H13F3N2O2+ 1 334.0924 -0.3 342.0709 C17H13FN3O2S+ 1 342.0707 0.62 362.077 C17H14F2N3O2S+ 1 362.0769 0.16 365.0567 C17H12F3N2O2S+ 1 365.0566 0.33 382.0832 C17H15F3N3O2S+ 1 382.0832 0.22 PK$NUM_PEAK: 79 PK$PEAK: m/z int. rel.int. 65.0387 95899.5 1 79.9801 426149.2 5 91.0542 463277.8 5 105.0699 122449.6 1 108.0443 113594.6 1 109.0284 96342.2 1 115.0543 620785 7 116.0621 466680.5 5 117.0573 92863.3 1 117.0699 1034741 12 118.0652 431804 5 130.0651 167300.7 2 131.073 416296.2 5 138.9847 95618.2 1 153.051 235999.9 2 160.0557 161515.7 1 165.0384 671168.4 8 166.0462 148654.7 1 180.062 410875.4 4 182.0413 92588.6 1 184.0176 311349.3 3 184.0366 261688.2 3 185.0448 321741.6 3 187.0478 144332.9 1 193.0887 247427.5 3 201.0635 152348.4 1 204.0811 91191.1 1 205.0888 94565 1 206.0965 530989.8 6 207.1042 1376866.4 16 208.1122 285327.8 3 221.0191 334613.5 4 231.0916 340510.9 4 232.0995 411582.1 4 233.1073 1497652.1 18 235.078 186916.5 2 236.0865 222451.6 2 242.0837 152710.4 1 243.0918 130523 1 247.0667 249162.7 3 254.0776 187521.6 2 255.0727 384390.8 4 255.0858 116782.8 1 256.0932 114877.2 1 260.0739 106769.1 1 261.0822 990051.3 12 262.09 694923.6 8 263.0979 1429620.5 17 267.0729 1820501.4 22 272.0617 191667.3 2 273.0683 153629.1 1 275.079 629128.9 7 279.0924 188433.2 2 280.0811 261876.4 3 281.0886 4154502 50 282.0964 5616806 68 283.1042 2573197.8 31 286.072 159625.1 1 287.079 1691292.1 20 294.0794 132877.3 1 299.0987 167841.2 2 300.0871 3876238.5 47 301.0948 4649234 56 302.1025 3657212.8 44 303.1104 5868384.5 71 310.0646 97213.1 1 311.0725 189671.5 2 312.0709 109057.4 1 313.1139 164432.6 1 314.086 637244.2 7 314.123 195175.8 2 315.1298 282540 3 317.0901 387380.2 4 332.0767 2244467.2 27 334.0923 322257.9 3 342.0709 860683.6 10 362.077 14087704 170 365.0567 105980.8 1 382.0832 82316456 999 //