ACCESSION: MSBNK-LCSB-LU045455
RECORD_TITLE: Celecoxib; LC-ESI-QFT; MS2; CE: 75; 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 4913
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4912
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 25217185.12207
MS$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$SPLASH: splash10-014i-9210000000-76ca20822437226d8e7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 0
63.9625 O2S- 1 63.9624 0.17
64.0192 C4H2N- 1 64.0193 -1.5
65.0145 C3HN2- 1 65.0145 -0.03
68.9958 CF3- 1 68.9958 0.23
74.0035 C5N- 1 74.0036 -1.81
75.0049 C3HF2- 1 75.0052 -3.72
77.9656 NO2S- 1 77.9655 0.39
78.9734 HNO2S- 1 78.9733 0.25
79.9812 H2NO2S- 1 79.9812 0.23
88.0005 C3F2N- 3 88.0004 0.38
88.0193 C6H2N- 2 88.0193 0.13
89.0145 C5HN2- 2 89.0145 -0.52
103.0428 C7H5N- 2 103.0427 0.61
106.0535 C6H6N2- 2 106.0536 -1.36
107.0378 C6H5NO- 2 107.0377 1.01
108.0067 C3HF3N- 3 108.0067 0.01
108.0255 C6H3FN- 3 108.0255 0.23
112.0193 C8H2N- 3 112.0193 -0.11
115.0302 C7H3N2- 2 115.0302 -0.11
116.0505 C8H6N- 4 116.0506 -0.42
117.0459 C7H5N2- 2 117.0458 0.62
118.03 C7H4NO- 2 118.0298 1.35
129.0459 C8H5N2- 3 129.0458 0.61
130.0537 C8H6N2- 3 130.0536 0.28
131.0376 C8H5NO- 3 131.0377 -0.7
132.0254 C8H3FN- 5 132.0255 -0.45
135.0364 C7H4FN2- 3 135.0364 0.22
138.0223 C9H2N2- 3 138.0223 -0.33
139.0302 C9H3N2- 3 139.0302 0.03
140.0138 C9H2NO- 3 140.0142 -2.53
142.0409 C8H4N3- 4 142.0411 -1.07
155.0489 C9H5N3- 5 155.0489 0.22
155.0614 C10H7N2- 3 155.0615 -0.29
156.0568 C9H6N3- 5 156.0567 0.44
157.046 C11H6F- 7 157.0459 0.34
159.0364 C9H4FN2- 4 159.0364 0.02
160.0202 C9H3FNO- 4 160.0204 -1.35
177.0522 C11H7F2- 6 177.0521 0.24
178.0665 C13H8N- 5 178.0662 1.82
179.0428 C9H5F2N2- 4 179.0426 0.82
180.0266 C9H4F2NO- 6 180.0266 -0.41
183.0121 C11H2FNO- 6 183.0126 -2.72
184.0152 C9H2N3O2- 7 184.0152 -0.41
198.041 C9H5F3N2- 5 198.041 -0.25
198.0723 C13H9FN- 6 198.0725 -0.64
199.025 C9H4F3NO- 7 199.025 -0.28
205.0773 C14H9N2- 4 205.0771 0.79
207.0929 C14H11N2- 3 207.0928 0.74
219.0929 C15H11N2- 3 219.0928 0.49
220.1011 C15H12N2- 2 220.1006 2.44
221.0963 C14H11N3- 4 221.0958 2.17
221.1076 C15H13N2- 1 221.1084 -3.91
224.057 C11H7F3N2- 6 224.0567 1.51
225.0645 C11H8F3N2- 5 225.0645 -0.19
227.0742 C17H9N- 7 227.074 0.86
228.0817 C17H10N- 4 228.0819 -0.67
229.0769 C16H9N2- 4 229.0771 -0.98
232.0876 C15H10N3- 5 232.088 -1.98
245.0959 C16H11N3- 3 245.0958 0.16
246.1031 C16H12N3- 2 246.1037 -2.25
247.1115 C16H13N3- 1 247.1115 -0.07
248.0756 C16H9FN2- 5 248.0755 0.14
249.0834 C16H10FN2- 3 249.0834 0.08
255.0804 C17H9N3- 6 255.0802 0.65
256.0882 C17H10N3- 4 256.088 0.66
274.0783 C17H9FN3- 7 274.0786 -1
275.0866 C17H10FN3- 5 275.0864 0.62
276.0943 C17H11FN3- 4 276.0942 0.24
277.0781 C17H10FN2O- 4 277.0783 -0.45
287.0704 C17H9N3O2- 7 287.07 1.37
307.0761 C17H10FN3O2- 3 307.0763 -0.42
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
61.9706 906358.8 260
63.9625 352891.2 101
64.0192 20308.7 5
65.0145 34318 9
68.9958 3476902.8 999
74.0035 6851.9 1
75.0049 4901.9 1
77.9656 810308.8 232
78.9734 183682 52
79.9812 623599.1 179
88.0005 207085.9 59
88.0193 84442.2 24
89.0145 13009.3 3
103.0428 9400.5 2
106.0535 13003.1 3
107.0378 5025.7 1
108.0067 11357.2 3
108.0255 22920.1 6
112.0193 57660.7 16
115.0302 29438.4 8
116.0505 16744.1 4
117.0459 19567.8 5
118.03 4458.4 1
129.0459 33478.3 9
130.0537 81649 23
131.0376 20234.1 5
132.0254 40662.9 11
135.0364 5088 1
138.0223 9797.1 2
139.0302 596698 171
140.0138 4425.9 1
142.0409 5868.1 1
155.0489 35626.1 10
155.0614 7577 2
156.0568 41704.9 11
157.046 115122.3 33
159.0364 332511.2 95
160.0202 21140.2 6
177.0522 97391.4 27
178.0665 5453.3 1
179.0428 36110.5 10
180.0266 11062.9 3
183.0121 11668.5 3
184.0152 5870 1
198.041 29965.1 8
198.0723 7426.4 2
199.025 4203.9 1
205.0773 11062.5 3
207.0929 8531.2 2
219.0929 3913.8 1
220.1011 9123.5 2
221.0963 26397.1 7
221.1076 6830.2 1
224.057 27293.3 7
225.0645 300410.1 86
227.0742 9451.5 2
228.0817 7163.4 2
229.0769 46928.6 13
232.0876 7728.5 2
245.0959 15589.6 4
246.1031 8312.9 2
247.1115 26816.5 7
248.0756 43040.1 12
249.0834 104133.9 29
255.0804 48702.9 13
256.0882 45207.8 12
274.0783 13746.2 3
275.0866 34635.4 9
276.0943 61481.9 17
277.0781 20763.7 5
287.0704 8262.1 2
307.0761 3976.7 1
//
