ACCESSION: MSBNK-Athens_Univ-AU235604
RECORD_TITLE: Celecoxib; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.284 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$FOCUSED_ION: BASE_PEAK 382.0832
MS$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: splash10-0gx0-0059000000-0890c07a60771181a240
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0526 CH11N2O2S+ 6 115.0536 -8.55
116.0599 CH12N2O2S+ 4 116.0614 -12.7
117.07 C9H9+ 6 117.0699 0.71
118.0649 C8H8N+ 6 118.0651 -2.19
130.0646 CH12N3O2S+ 6 130.0645 1.05
131.0722 CH13N3O2S+ 6 131.0723 -0.51
153.0518 C6H8F3O+ 10 153.0522 -2.36
165.0376 CH9F2N3O2S+ 10 165.0378 -1.31
166.0448 C9H10OS+ 11 166.0447 0.85
180.0604 C10H12OS+ 11 180.0603 0.62
184.0157 C9H6F2S+ 11 184.0153 2.38
184.0372 C9H5F3N+ 11 184.0369 1.86
185.0437 CH10F3N3O2S+ 13 185.044 -1.7
187.048 C8H6F3N2+ 7 187.0478 1.36
191.0728 C14H9N+ 10 191.073 -0.81
193.0884 C14H11N+ 8 193.0886 -0.91
200.0681 C10H9F3N+ 12 200.0682 -0.35
201.0631 C6H13F2NO2S+ 8 201.063 0.65
206.0957 C15H12N+ 6 206.0964 -3.66
207.1021 C10H13N3O2+ 7 207.1002 9.04
208.1083 C10H14N3O2+ 6 208.1081 1.05
218.0819 C7H15F3NOS+ 10 218.0821 -0.8
221.0199 C15H3F2+ 13 221.0197 0.59
230.0861 C10H12F2N2O2+ 10 230.0861 -0.12
231.0913 C16H11N2+ 6 231.0917 -1.68
232.0979 C16H12N2+ 5 232.0995 -6.87
233.106 C16H13N2+ 5 233.1073 -5.58
234.1102 C15[13]CH13N2+ 1 234.1112 -4.19
235.0796 C16H10FN+ 12 235.0792 2
236.0878 C13H12F2NO+ 9 236.0881 -1.32
243.0899 C12H15F2NS+ 9 243.0888 4.42
247.0651 C13H13NO2S+ 11 247.0662 -4.31
254.0786 C13H11F3NO+ 12 254.0787 -0.47
255.0779 C9H14F3N2OS+ 12 255.0773 2.29
261.0816 C14H15NO2S+ 11 261.0818 -0.58
262.0876 C12H15F3NS+ 10 262.0872 1.7
263.0963 C15H12F3N+ 6 263.0916 17.76
264.0955 C14[13]CH12F3N+ 1 264.0955 -0.28
266.0706 C10H13F3N2OS+ 13 266.0695 4.07
267.0726 C13H14FNO2S+ 8 267.0724 0.69
268.0766 C16H11FNO2+ 11 268.0768 -0.74
272.061 C14H12N2O2S+ 14 272.0614 -1.51
273.0637 C15H8F3N2+ 8 273.0634 0.97
275.0795 C15H11F2NO2+ 8 275.0752 15.49
276.08 C14[13]CH11F2NO2+ 1 276.0791 2.96
279.0915 C17H12FN2O+ 7 279.0928 -4.74
280.0824 C14H11F3N2O+ 9 280.0818 2
281.0873 C17H15NOS+ 7 281.0869 1.38
282.0947 C17H12F2N2+ 4 282.0963 -5.57
283.1024 C17H14FNO2+ 3 283.1003 7.33
284.106 C16[13]CH14FNO2+ 1 284.1042 6.31
286.0743 C13H13F3N2S+ 10 286.0746 -0.9
287.0795 C16H14FNOS+ 7 287.0775 7.18
288.0819 C15[13]CH14FNOS+ 1 288.0814 1.72
289.0913 C16H13F2NO2+ 6 289.0909 1.59
294.0764 C15H14F2NOS+ 8 294.0759 1.69
300.0871 C17H11F3N2+ 6 300.0869 0.79
301.0938 C17H12F3N2+ 3 301.0947 -3.04
302.1013 C17H13F3N2+ 2 302.1025 -3.93
303.1091 C17H14F3N2+ 2 303.1104 -4
304.113 C16[13]CH14F3N2+ 1 304.1143 -4.25
311.0697 C14H12F3N3S+ 7 311.0699 -0.59
312.0757 C17H9F3N3+ 7 312.0743 4.42
313.0773 C17H11F2N2O2+ 5 313.0783 -3.17
314.0846 C15H15F3NOS+ 5 314.0821 8.03
315.0879 C14[13]CH15F3NOS+ 1 315.086 6.11
317.095 C16H13F2N3O2+ 3 317.097 -6.38
332.0767 C17H11F3N2O2+ 3 332.0767 0.08
333.0786 C16[13]CH11F3N2O2+ 1 333.0806 -6.08
334.0916 C17H13F3N2O2+ 1 334.0924 -2.39
335.067 C16H13F2N2O2S+ 2 335.066 2.96
335.0935 C16H15F2N3OS+ 3 335.0898 10.96
342.0735 C17H13FN3O2S+ 2 342.0707 8.25
343.0742 C16[13]CH13FN3O2S+ 1 343.0746 -1.04
362.0767 C17H14F2N3O2S+ 1 362.0769 -0.74
363.0789 C16[13]CH14F2N3O2S+ 1 363.0808 -5.22
364.073 C17H14F2N3O2[34]S+ 1 364.0733 -0.86
382.0822 C17H15F3N3O2S+ 1 382.0832 -2.57
383.0853 C16[13]CH15F3N3O2S+ 1 383.0871 -4.63
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
115.0526 960 34
116.0599 320 11
117.07 668 24
118.0649 352 12
130.0646 552 20
131.0722 724 26
153.0518 432 15
165.0376 840 30
166.0448 356 12
180.0604 876 31
184.0157 464 16
184.0372 784 28
185.0437 1984 72
187.048 332 12
191.0728 368 13
193.0884 400 14
200.0681 352 12
201.0631 312 11
206.0957 1220 44
207.1021 2976 108
208.1083 1404 51
218.0819 336 12
221.0199 416 15
230.0861 312 11
231.0913 516 18
232.0979 1064 38
233.106 3956 144
234.1102 744 27
235.0796 476 17
236.0878 456 16
243.0899 424 15
247.0651 456 16
254.0786 396 14
255.0779 940 34
261.0816 1068 38
262.0876 1736 63
263.0963 2792 101
264.0955 408 14
266.0706 420 15
267.0726 2684 97
268.0766 912 33
272.061 520 18
273.0637 588 21
275.0795 1664 60
276.08 340 12
279.0915 508 18
280.0824 360 13
281.0873 6476 236
282.0947 10904 397
283.1024 6940 252
284.106 1336 48
286.0743 912 33
287.0795 4508 164
288.0819 980 35
289.0913 316 11
294.0764 420 15
300.0871 4356 158
301.0938 10896 397
302.1013 8172 297
303.1091 9588 349
304.113 1484 54
311.0697 452 16
312.0757 680 24
313.0773 456 16
314.0846 2332 84
315.0879 496 18
317.095 576 20
332.0767 4576 166
333.0786 820 29
334.0916 1756 64
335.067 396 14
335.0935 620 22
342.0735 2012 73
343.0742 324 11
362.0767 27408 999
363.0789 7772 283
364.073 1496 54
382.0822 7444 271
383.0853 1640 59
//
