ACCESSION: MSBNK-Athens_Univ-AU235606
RECORD_TITLE: Celecoxib; LC-ESI-QTOF; MS2; CE: Ramp 23.2-34.9 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2356
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$EXACT_MASS: 381.0758823
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.2-34.9 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.247 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 494.1505
MS$FOCUSED_ION: PRECURSOR_M/Z 382.0832
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-001i-0009000000-8fa1bf5e134f86fa2e18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
184.0366 C9H5F3N+ 11 184.0369 -1.15
185.0438 CH10F3N3O2S+ 13 185.044 -1.25
207.1039 C15H13N+ 5 207.1043 -1.86
208.1099 C10H14N3O2+ 6 208.1081 8.84
232.0988 C16H12N2+ 5 232.0995 -3.08
233.1059 C16H13N2+ 5 233.1073 -5.96
263.0959 C17H13NO2+ 6 263.0941 7.02
267.0726 C13H14FNO2S+ 8 267.0724 0.68
275.0806 C17H11N2O2+ 9 275.0815 -3.12
281.0898 C14H12F3N2O+ 6 281.0896 0.61
282.0953 C17H12F2N2+ 3 282.0963 -3.57
283.1031 C17H14FNO2+ 3 283.1003 9.92
284.105 C16[13]CH14FNO2+ 1 284.1042 2.83
287.079 C16H14FNOS+ 7 287.0775 5.44
288.0812 C15[13]CH14FNOS+ 1 288.0814 -0.52
300.0865 C17H11F3N2+ 6 300.0869 -1.33
301.0943 C17H12F3N2+ 3 301.0947 -1.34
302.1017 C17H13F3N2+ 2 302.1025 -2.66
303.1095 C17H14F3N2+ 2 303.1104 -2.69
304.1143 C16[13]CH14F3N2+ 1 304.1143 0.02
317.0919 C17H15F2N2S+ 3 317.0919 0.06
332.0779 C17H11F3N2O2+ 3 332.0767 3.49
333.0807 C16[13]CH11F3N2O2+ 1 333.0806 0.12
334.091 C17H13F3N2O2+ 2 334.0924 -4.1
342.071 C17H13FN3O2S+ 3 342.0707 1.01
343.0714 C15H14F3N2O2S+ 2 343.0723 -2.37
362.0773 C17H14F2N3O2S+ 1 362.0769 0.99
363.0801 C16[13]CH14F2N3O2S+ 1 363.0808 -2.11
364.0736 C17H14F2N3O2[34]S+ 1 364.0733 1.02
382.0837 C17H15F3N3O2S+ 1 382.0832 1.44
383.0859 C16[13]CH15F3N3O2S+ 1 383.0871 -3.15
384.0838 C17H15F3N3O2[34]S+ 1 384.0795 11.15
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
184.0366 680 6
185.0438 632 5
207.1039 1412 13
208.1099 760 7
232.0988 592 5
233.1059 1048 9
263.0959 1276 11
267.0726 792 7
275.0806 1400 13
281.0898 1904 17
282.0953 3716 34
283.1031 3480 32
284.105 552 5
287.079 2492 23
288.0812 556 5
300.0865 2608 24
301.0943 6632 61
302.1017 7452 69
303.1095 12052 112
304.1143 2140 19
317.0919 660 6
332.0779 5364 50
333.0807 1316 12
334.091 1512 14
342.071 1052 9
343.0714 688 6
362.0773 27216 254
363.0801 5384 50
364.0736 1864 17
382.0837 106996 999
383.0859 21548 201
384.0838 5340 49
//
