ACCESSION: MSBNK-Athens_Univ-AU235605
RECORD_TITLE: Celecoxib; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.254 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$FOCUSED_ION: BASE_PEAK 494.1503
MS$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-0293000000-bf5aeba16f31f3e5cd5b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0538 C4H6FN3+ 6 115.054 -1.65
116.0602 CH12N2O2S+ 5 116.0614 -10.09
118.0658 C5H9FNO+ 6 118.0663 -4.27
125.0193 C2H2F3N3+ 6 125.0195 -1.51
130.0631 CH13F3OS+ 7 130.0634 -1.76
131.0714 CH14F3OS+ 6 131.0712 1.43
133.0441 CH10FN2O2S+ 8 133.0442 -0.46
134.0388 C3H8N3OS+ 8 134.0383 3.73
138.0263 C3H7FN2OS+ 7 138.0258 3.85
138.9829 C4H2F3S+ 4 138.9824 3.89
140.0471 C5H10F2S+ 7 140.0466 3.77
142.0628 C2H13F3OS+ 8 142.0634 -4
153.0504 CH11F2N2O2S+ 9 153.0504 0.28
155.0592 C2H12F3NOS+ 5 155.0586 3.98
160.0546 C2H11FN3O2S+ 9 160.0551 -3.01
164.0303 C6H9FO2S+ 10 164.0302 0.75
164.0489 C4H10N3O2S+ 9 164.0488 0.73
165.0373 C9H9OS+ 11 165.0369 2.64
165.0692 C5H13N2O2S+ 11 165.0692 -0.41
166.0453 CH10F2N3O2S+ 10 166.0456 -1.94
172.0374 C8H5F3N+ 9 172.0369 3.36
177.0504 C3H11F2N2O2S+ 10 177.0504 -0.1
178.064 C5H12N3O2S+ 9 178.0645 -2.6
178.0776 C9H9FN3+ 12 178.0775 0.41
179.0523 C5H10FN3OS+ 11 179.0523 -0.11
179.0852 C9H10FN3+ 11 179.0853 -0.95
180.0612 C13H8O+ 12 180.057 23.5
181.0654 C12[13]CH8O+ 1 181.0609 24.85
182.0439 C9H9FNS+ 9 182.0434 2.55
184.0154 C9H6F2S+ 11 184.0153 0.77
184.0359 CH9F3N3O2S+ 13 184.0362 -1.66
185.0437 CH10F3N3O2S+ 13 185.044 -1.69
186.0424 C10H6N2O2+ 8 186.0424 0.28
190.0643 C6H12N3O2S+ 10 190.0645 -0.85
191.0708 C6H14F3OS+ 12 191.0712 -2.23
192.0785 C6H15F3OS+ 12 192.079 -2.74
193.0876 C6H15N3O2S+ 9 193.0879 -1.65
194.0933 C4H15F3N3S+ 7 194.0933 0.09
198.0517 C2H11F3N3O2S+ 13 198.0519 -0.8
203.0743 C12H10FNO+ 11 203.0741 1.2
204.0792 C7H15F3OS+ 12 204.079 0.9
205.0858 C10H15F2S+ 11 205.0857 0.27
206.0952 C15H12N+ 7 206.0964 -6.19
207.1039 C15H13N+ 5 207.1043 -1.5
208.1092 C14[13]CH13N+ 1 208.1082 4.99
210.0876 C12H15FS+ 11 210.0873 1.54
212.0428 C9H5F3N3+ 12 212.043 -0.94
214.0649 C16H8N+ 11 214.0651 -1.25
216.0795 C8H15F3OS+ 12 216.079 1.98
217.0863 C11H15F2S+ 11 217.0857 2.59
218.0833 C15H10N2+ 8 218.0838 -2.57
219.0873 C14[13]CH10N2+ 1 219.0878 -2.04
221.0186 C7H7F2N2O2S+ 12 221.0191 -2.32
221.0735 C11H13N2OS+ 11 221.0743 -3.79
225.0638 C11H8F3N2+ 9 225.0634 1.65
229.0747 C8H14F3NOS+ 10 229.0743 1.88
230.0835 C16H10N2+ 8 230.0838 -1.6
231.0915 C16H11N2+ 6 231.0917 -0.63
232.098 C16H12N2+ 5 232.0995 -6.45
233.0728 C12H10FN2O2+ 11 233.0721 3.11
233.1066 C16H13N2+ 5 233.1073 -3.08
234.0696 C11H12N3OS+ 13 234.0696 0.12
234.1115 C15[13]CH13N2+ 1 234.1112 1.16
235.0799 C13H11F2NO+ 11 235.0803 -1.62
236.085 C11H14N3OS+ 12 236.0852 -1.06
237.0884 C14H12F3+ 9 237.0886 -0.75
238.0598 C13H9F3O+ 12 238.06 -0.76
240.0618 C15H8F2N+ 12 240.0619 -0.39
241.071 C12H10F3NO+ 12 241.0709 0.57
242.0827 C9H15F3NOS+ 11 242.0821 2.33
243.0916 C17H11N2+ 6 243.0917 -0.24
244.0915 C10H15FN3OS+ 8 244.0914 0.4
246.0587 C16H7FN2+ 9 246.0588 -0.34
247.0647 C13H9F2N2O+ 11 247.0677 -12.23
248.0668 C12[13]CH9F2N2O+ 1 248.0716 -19.61
248.0766 C12[13]CH9F2N2O+ 1 248.0716 19.92
249.102 C16H13N2O+ 5 249.1022 -0.78
252.0809 C11H14N3O2S+ 11 252.0801 2.88
254.0808 C13H14F2NS+ 11 254.081 -0.52
255.0729 C15H9F2N2+ 8 255.0728 0.41
256.0773 C12H11F3N2O+ 10 256.0818 -17.71
256.088 C12H11F3N2O+ 11 256.0818 24.14
260.0727 C12H13F3NS+ 13 260.0715 4.69
261.0818 C14H15NO2S+ 11 261.0818 -0.12
262.0898 C17H11FN2+ 7 262.0901 -0.97
263.097 C17H12FN2+ 5 263.0979 -3.42
264.1002 C16[13]CH12FN2+ 1 264.1018 -6.01
265.0567 C13H12FNO2S+ 8 265.0567 -0.02
266.0663 C13H9F3N2O+ 8 266.0661 0.71
267.0722 C16H13NOS+ 8 267.0712 3.58
268.0747 C15[13]CH13NOS+ 1 268.0751 -1.49
269.0845 C16H12FNO2+ 9 269.0847 -0.4
272.0629 C14H8F2N3O+ 13 272.063 -0.35
273.0711 C14H9F2N3O+ 13 273.0708 1.14
275.0779 C15H14FNOS+ 8 275.0775 1.47
275.0935 C16H12F3N+ 7 275.0916 6.87
279.0958 C17H15N2S+ 6 279.095 2.59
280.0809 C17H10F2N2+ 8 280.0807 0.74
281.088 C17H11F2N2+ 5 281.0885 -1.72
282.0946 C17H12F2N2+ 4 282.0963 -6.17
283.1007 C17H14FNO2+ 5 283.1003 1.35
284.0707 C14H13F3NS+ 13 284.0715 -2.84
284.1046 C16[13]CH14FNO2+ 1 284.1042 1.33
285.0691 C17H10F3N+ 13 285.076 -24.08
285.0828 C17H10F3N+ 7 285.076 23.89
286.0738 C13H13F3N2S+ 10 286.0746 -2.65
287.0774 C13H15F2NO2S+ 7 287.0786 -4.11
288.0821 C12[13]CH15F2NO2S+ 1 288.0825 -1.45
294.0788 C17H11FN2O2+ 8 294.0799 -3.64
299.0637 C13H12F3N3S+ 7 299.0699 -20.54
299.0751 C13H12F3N3S+ 8 299.0699 17.67
299.1024 C14H14F3N2O2+ 3 299.1002 7.53
300.0873 C17H11F3N2+ 6 300.0869 1.38
301.0933 C17H12F3N2+ 3 301.0947 -4.58
302.1002 C17H14F2NO2+ 3 302.0987 5.03
303.1079 C17H15F2NO2+ 2 303.1065 4.48
312.0694 C17H10F2N2O2+ 5 312.0705 -3.4
313.0797 C17H14FN2OS+ 6 313.0805 -2.71
314.0847 C17H12F2N2O2+ 5 314.0861 -4.51
315.0888 C16[13]CH12F2N2O2+ 1 315.09 -3.78
317.0884 C17H12F3N2O+ 2 317.0896 -3.84
332.0764 C17H11F3N2O2+ 3 332.0767 -0.94
333.0809 C16[13]CH11F3N2O2+ 1 333.0806 0.7
334.0907 C17H13F3N2O2+ 2 334.0924 -4.96
335.0994 C16[13]CH13F3N2O2+ 1 335.0963 9.48
342.0707 C17H13FN3O2S+ 3 342.0707 -0.09
343.0699 C15H14F3N2O2S+ 1 343.0723 -6.83
362.0766 C17H14F2N3O2S+ 1 362.0769 -0.99
363.08 C17H15F2N3O2S+ 1 363.0848 -13.21
364.0736 C17H14F2N3O2[34]S+ 1 364.0733 0.81
382.0806 C17H15F3N3O2S+ 1 382.0832 -6.66
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
115.0538 1316 60
116.0602 340 15
118.0658 328 15
125.0193 740 34
130.0631 2072 95
131.0714 1296 59
133.0441 888 41
134.0388 580 26
138.0263 372 17
138.9829 780 36
140.0471 320 14
142.0628 340 15
153.0504 1080 49
155.0592 328 15
160.0546 632 29
164.0303 364 16
164.0489 340 15
165.0373 6184 285
165.0692 636 29
166.0453 1652 76
172.0374 436 20
177.0504 472 21
178.064 632 29
178.0776 492 22
179.0523 352 16
179.0852 1412 65
180.0612 2308 106
181.0654 412 19
182.0439 420 19
184.0154 1476 68
184.0359 964 44
185.0437 1888 87
186.0424 440 20
190.0643 784 36
191.0708 1104 51
192.0785 652 30
193.0876 1044 48
194.0933 364 16
198.0517 332 15
203.0743 332 15
204.0792 1240 57
205.0858 772 35
206.0952 3464 160
207.1039 5444 251
208.1092 1376 63
210.0876 396 18
212.0428 588 27
214.0649 448 20
216.0795 440 20
217.0863 632 29
218.0833 1596 73
219.0873 432 19
221.0186 1612 74
221.0735 444 20
225.0638 496 22
229.0747 400 18
230.0835 644 29
231.0915 1952 90
232.098 3216 148
233.0728 432 19
233.1066 7684 355
234.0696 608 28
234.1115 1404 64
235.0799 1336 61
236.085 1388 64
237.0884 428 19
238.0598 604 27
240.0618 668 30
241.071 400 18
242.0827 420 19
243.0916 772 35
244.0915 336 15
246.0587 464 21
247.0647 1796 83
248.0668 320 14
248.0766 436 20
249.102 536 24
252.0809 432 19
254.0808 532 24
255.0729 1584 73
256.0773 620 28
256.088 544 25
260.0727 420 19
261.0818 3712 171
262.0898 2800 129
263.097 4696 217
264.1002 1196 55
265.0567 380 17
266.0663 568 26
267.0722 9016 416
268.0747 2216 102
269.0845 400 18
272.0629 484 22
273.0711 852 39
275.0779 852 39
275.0935 304 14
279.0958 724 33
280.0809 1484 68
281.088 21608 999
282.0946 18780 868
283.1007 6356 293
284.0707 316 14
284.1046 1076 49
285.0691 724 33
285.0828 352 16
286.0738 1180 54
287.0774 3576 165
288.0821 720 33
294.0788 896 41
299.0637 668 30
299.0751 688 31
299.1024 516 23
300.0873 3556 164
301.0933 11612 536
302.1002 5264 243
303.1079 2564 118
312.0694 1208 55
313.0797 740 34
314.0847 6020 278
315.0888 1284 59
317.0884 372 17
332.0764 2896 133
333.0809 504 23
334.0907 1268 58
335.0994 336 15
342.0707 1068 49
343.0699 400 18
362.0766 8724 403
363.08 2816 130
364.0736 648 29
382.0806 432 19
//
