ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER
2562
CH$LINK: COMPTOX
DTXSID0022777
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
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