ACCESSION: MSBNK-LCSB-LU045453
RECORD_TITLE: Celecoxib; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 454
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4904
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4902
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 381.0759
CH$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 Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.965 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 203.0131
MS$FOCUSED_ION: PRECURSOR_M/Z 380.0686
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26329489.39453
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-016r-7292000000-7516437b3c38644c52a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 -0.55
63.9624 O2S- 1 63.9624 -0.18
65.0146 C3HN2- 1 65.0145 1.85
68.9957 CF3- 1 68.9958 -0.22
75.0051 C3HF2- 1 75.0052 -0.77
77.0144 C4HN2- 1 77.0145 -1.16
77.9655 NO2S- 1 77.9655 0.09
78.9733 HNO2S- 1 78.9733 -0.04
79.9812 H2NO2S- 1 79.9812 -0.15
88.0004 C3F2N- 3 88.0004 -0.49
103.0303 C6H3N2- 2 103.0302 1.53
105.0457 C6H5N2- 2 105.0458 -1.1
106.0537 C6H6N2- 2 106.0536 0.29
108.0067 C3HF3N- 3 108.0067 -0.06
115.0301 C7H3N2- 2 115.0302 -0.84
116.0506 C8H6N- 3 116.0506 0.3
117.0459 C7H5N2- 2 117.0458 0.95
129.0458 C8H5N2- 3 129.0458 0.02
130.0535 C8H6N2- 3 130.0536 -0.77
131.0381 C8H5NO- 2 131.0377 3.03
132.0256 C8H3FN- 5 132.0255 0.82
135.0366 C7H4FN2- 3 135.0364 1.57
139.0302 C9H3N2- 3 139.0302 0.03
142.0408 C8H4N3- 4 142.0411 -1.93
155.0427 C7H5F2N2- 4 155.0426 0.3
155.0492 C9H5N3- 6 155.0489 1.9
159.0364 C9H4FN2- 4 159.0364 -0.26
179.0426 C9H5F2N2- 4 179.0426 -0.29
180.0264 C9H4F2NO- 7 180.0266 -1.42
198.0724 C13H9FN- 6 198.0725 -0.18
207.0931 C14H11N2- 3 207.0928 1.77
218.0976 C16H12N- 2 218.0975 0.54
219.0928 C15H11N2- 3 219.0928 0
220.088 C14H10N3- 5 220.088 0.09
220.1005 C15H12N2- 2 220.1006 -0.27
221.0959 C14H11N3- 4 221.0958 0.03
221.1083 C15H13N2- 1 221.1084 -0.39
222.0807 C11H11FN2O2- 2 222.081 -1.5
222.0925 C15H12NO- 2 222.0924 0.26
222.1037 C14H12N3- 2 222.1037 0.18
224.0566 C11H7F3N2- 5 224.0567 -0.4
225.0646 C11H8F3N2- 6 225.0645 0.22
228.0819 C17H10N- 4 228.0819 0.27
229.0771 C16H9N2- 5 229.0771 -0.18
232.0877 C15H10N3- 5 232.088 -1.32
245.0961 C16H11N3- 3 245.0958 0.91
246.1036 C16H12N3- 2 246.1037 -0.45
247.1114 C16H13N3- 1 247.1115 -0.44
249.0833 C16H10FN2- 3 249.0834 -0.29
251.0988 C16H12FN2- 3 251.099 -0.69
255.0808 C14H10FN3O- 6 255.0813 -2.1
256.088 C17H10N3- 4 256.088 -0.06
257.0719 C17H9N2O- 4 257.072 -0.44
267.0866 C17H11F2N- 4 267.0865 0.46
268.0943 C17H12F2N- 4 268.0943 -0.05
269.0902 C13H12F3N2O- 2 269.0907 -1.84
274.0786 C17H9FN3- 7 274.0786 0.11
275.0865 C17H10FN3- 5 275.0864 0.28
276.0941 C17H11FN3- 4 276.0942 -0.54
277.0783 C17H10FN2O- 4 277.0783 -0.01
287.0704 C17H9N3O2- 7 287.07 1.26
295.0925 C17H11F2N3- 3 295.0927 -0.48
296.1003 C17H12F2N3- 3 296.1005 -0.62
297.0842 C17H11F2N2O- 2 297.0845 -0.85
307.0756 C17H10FN3O2- 3 307.0763 -2.01
315.0989 C17H12F3N3- 2 315.0989 0.03
316.1065 C17H13F3N3- 1 316.1067 -0.69
317.0904 C17H12F3N2O- 1 317.0907 -0.9
380.0685 C17H13F3N3O2S- 1 380.0686 -0.24
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
61.9706 119931.5 29
63.9624 35501.1 8
65.0146 7309.4 1
68.9957 3999406.5 999
75.0051 6288.6 1
77.0144 11100.9 2
77.9655 272462 68
78.9733 46418.9 11
79.9812 401168.9 100
88.0004 143737 35
103.0303 19546 4
105.0457 10710.7 2
106.0537 26826 6
108.0067 99581.5 24
115.0301 6203.8 1
116.0506 14408.5 3
117.0459 8899.1 2
129.0458 29916.7 7
130.0535 130388.1 32
131.0381 5942.5 1
132.0256 5135 1
135.0366 5716.5 1
139.0302 121480.7 30
142.0408 4795.4 1
155.0427 18431.7 4
155.0492 7855.5 1
159.0364 571895.8 142
179.0426 840407.4 209
180.0264 25605.5 6
198.0724 13938.9 3
207.0931 21996.2 5
218.0976 14859.3 3
219.0928 22083.7 5
220.088 14797.3 3
220.1005 24932.1 6
221.0959 224122.8 55
221.1083 71331.8 17
222.0807 9373.8 2
222.0925 7689 1
222.1037 21970.4 5
224.0566 25646.6 6
225.0646 326482.1 81
228.0819 27053.4 6
229.0771 38963.5 9
232.0877 7012 1
245.0961 43385.4 10
246.1036 197901.1 49
247.1114 952459.5 237
249.0833 226003.2 56
251.0988 41220.3 10
255.0808 31383.7 7
256.088 291117.9 72
257.0719 14428.8 3
267.0866 7513.2 1
268.0943 189873.3 47
269.0902 126535.1 31
274.0786 9011.2 2
275.0865 116452.4 29
276.0941 1809392.1 451
277.0783 61287.1 15
287.0704 4423.2 1
295.0925 101184.7 25
296.1003 907023.5 226
297.0842 16673.4 4
307.0756 5905.9 1
315.0989 80726.6 20
316.1065 1228060.5 306
317.0904 117558.5 29
380.0685 402319.8 100
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