ACCESSION: MSBNK-LCSB-LU045454
RECORD_TITLE: Celecoxib; LC-ESI-QFT; MS2; CE: 60; 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 4877
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4875
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 26441450.63477
MS$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$SPLASH: splash10-014i-9220000000-4bfa245b46bf895fc417
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 -0.37
63.9624 O2S- 1 63.9624 -0.24
65.0145 C3HN2- 1 65.0145 0.21
68.9958 CF3- 1 68.9958 0.01
77.0146 C4HN2- 2 77.0145 0.42
77.9655 NO2S- 1 77.9655 0.09
78.9733 HNO2S- 1 78.9733 -0.04
79.9812 H2NO2S- 1 79.9812 0.04
88.0004 C3F2N- 3 88.0004 -0.14
88.0193 C6H2N- 2 88.0193 0.39
105.0458 C6H5N2- 2 105.0458 -0.01
106.0536 C6H6N2- 2 106.0536 -0.28
108.0066 C3HF3N- 3 108.0067 -0.41
108.0255 C6H3FN- 3 108.0255 0.44
112.0194 C8H2N- 3 112.0193 0.7
115.0301 C7H3N2- 2 115.0302 -0.31
116.0505 C8H6N- 4 116.0506 -0.68
117.046 C7H5N2- 2 117.0458 1.4
129.0458 C8H5N2- 3 129.0458 0.02
130.0536 C8H6N2- 3 130.0536 -0.3
131.0377 C8H5NO- 3 131.0377 0.47
132.0256 C8H3FN- 5 132.0255 0.82
139.0302 C9H3N2- 3 139.0302 0.03
142.0411 C8H4N3- 4 142.0411 0.54
155.0424 C7H5F2N2- 4 155.0426 -1.28
155.0491 C9H5N3- 6 155.0489 1.11
156.0569 C9H6N3- 6 156.0567 1.41
157.046 C11H6F- 7 157.0459 0.34
159.0364 C9H4FN2- 4 159.0364 -0.26
160.0205 C9H3FNO- 5 160.0204 0.46
166.0406 C10H4N3- 5 166.0411 -2.73
177.052 C11H7F2- 6 177.0521 -0.53
178.0665 C13H8N- 5 178.0662 1.48
179.0426 C9H5F2N2- 4 179.0426 -0.12
180.0266 C9H4F2NO- 6 180.0266 -0.49
183.0122 C11H2FNO- 6 183.0126 -1.89
184.0153 C9H2N3O2- 7 184.0152 0.42
198.0409 C9H5F3N2- 5 198.041 -0.71
198.0723 C13H9FN- 6 198.0725 -0.64
205.0769 C14H9N2- 4 205.0771 -0.92
207.0929 C14H11N2- 3 207.0928 0.67
218.0977 C16H12N- 2 218.0975 0.75
219.0931 C15H11N2- 3 219.0928 1.39
220.0881 C14H10N3- 5 220.088 0.58
220.1008 C15H12N2- 2 220.1006 0.7
221.096 C14H11N3- 4 221.0958 0.79
221.1083 C15H13N2- 1 221.1084 -0.6
222.0814 C11H11FN2O2- 2 222.081 1.86
222.0921 C15H12NO- 2 222.0924 -1.59
222.1041 C14H12N3- 2 222.1037 2.11
224.0566 C11H7F3N2- 5 224.0567 -0.2
227.0744 C17H9N- 6 227.074 1.47
229.077 C16H9N2- 4 229.0771 -0.58
232.0881 C15H10N3- 5 232.088 0.52
245.0958 C16H11N3- 3 245.0958 -0.28
246.1036 C16H12N3- 2 246.1037 -0.2
247.1114 C16H13N3- 1 247.1115 -0.38
248.0749 C16H9FN2- 5 248.0755 -2.51
249.0833 C16H10FN2- 3 249.0834 -0.1
251.099 C16H12FN2- 2 251.099 0.1
254.073 C14H9FN3O- 7 254.0735 -1.93
255.0803 C17H9N3- 6 255.0802 0.35
256.0881 C17H10N3- 4 256.088 0.3
257.0721 C17H9N2O- 4 257.072 0.27
267.0862 C17H11F2N- 5 267.0865 -1.14
268.0947 C17H12F2N- 2 268.0943 1.21
269.0903 C13H12F3N2O- 2 269.0907 -1.61
274.0789 C17H9FN3- 6 274.0786 1.11
275.0866 C17H10FN3- 5 275.0864 0.62
276.0942 C17H11FN3- 4 276.0942 -0.32
277.0779 C17H10FN2O- 4 277.0783 -1.22
295.0918 C17H11F2N3- 3 295.0927 -2.86
296.1005 C17H12F2N3- 3 296.1005 0.2
297.084 C17H11F2N2O- 2 297.0845 -1.67
307.0766 C17H10FN3O2- 3 307.0763 1.27
315.0986 C17H12F3N3- 2 315.0989 -0.94
316.1057 C17H13F3N3- 1 316.1067 -3.1
317.0903 C17H12F3N2O- 1 317.0907 -1.48
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
61.9706 459671.2 99
63.9624 143372.4 31
65.0145 16134 3
68.9958 4612310.5 999
77.0146 5437.2 1
77.9655 630257.4 136
78.9733 147050.4 31
79.9812 713041.9 154
88.0004 223085.7 48
88.0193 24839.4 5
105.0458 5734.5 1
106.0536 41637.2 9
108.0066 44750.5 9
108.0255 13980.5 3
112.0194 16891.9 3
115.0301 22576.7 4
116.0505 23996.2 5
117.046 17344.8 3
129.0458 28334.1 6
130.0536 221566.3 47
131.0377 26422 5
132.0256 21710.5 4
139.0302 459101.3 99
142.0411 13450 2
155.0424 11703 2
155.0491 24110.7 5
156.0569 40395.6 8
157.046 26695 5
159.0364 757699.7 164
160.0205 21153.1 4
166.0406 5397.3 1
177.052 39467.9 8
178.0665 6405.5 1
179.0426 277966.7 60
180.0266 26971.3 5
183.0122 8808.3 1
184.0153 8639.9 1
198.0409 87819.5 19
198.0723 14252.7 3
205.0769 8948.4 1
207.0929 21505.7 4
218.0977 11909.1 2
219.0931 9425.7 2
220.0881 21341.7 4
220.1008 23494.2 5
221.096 133426.5 28
221.1083 18818.5 4
222.0814 21140.8 4
222.0921 7279.6 1
222.1041 13758.6 2
224.0566 44570.9 9
227.0744 7150.6 1
229.077 84197.7 18
232.0881 9515.2 2
245.0958 31692.5 6
246.1036 43445.1 9
247.1114 312429.2 67
248.0749 22161.4 4
249.0833 223544.2 48
251.099 18511.1 4
254.073 10372.9 2
255.0803 62670 13
256.0881 178747.8 38
257.0721 11418.1 2
267.0862 4617.3 1
268.0947 15498.9 3
269.0903 32684.9 7
274.0789 15693.4 3
275.0866 92610.2 20
276.0942 510922.5 110
277.0779 62098.5 13
295.0918 11444.2 2
296.1005 57887.8 12
297.084 5914.3 1
307.0766 9856.8 2
315.0986 16714.2 3
316.1057 23191.7 5
317.0903 17278.3 3
//
