ACCESSION: MSBNK-UFZ-WANA214825AF82PH
RECORD_TITLE: Celecoxib; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 381.075882348
CH$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
D00567
CH$LINK: PUBCHEM
CID:2662
CH$LINK: INCHIKEY
RZEKVGVHFLEQIL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2562
CH$LINK: COMPTOX
DTXSID0022777
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.021 min
MS$FOCUSED_ION: BASE_PEAK 552.1919
MS$FOCUSED_ION: PRECURSOR_M/Z 382.0832
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3202943.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-00lr-2390000000-b59270a8a9fbc6f6790f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 1.08
65.0388 C5H5+ 1 65.0386 3.07
75.0232 C6H3+ 1 75.0229 3.28
91.0546 C7H7+ 1 91.0542 4.12
108.0449 C6H6NO+ 1 108.0444 4.82
115.0548 CH7F2N3O+ 2 115.0552 -2.9
116.0499 C8H6N+ 1 116.0495 3.9
118.0653 C8H8N+ 1 118.0651 1.9
130.0657 C9H8N+ 2 130.0651 4.28
131.0738 C6H10FNO+ 1 131.0741 -1.91
133.0452 CH6F3N3O+ 3 133.0457 -3.9
138.9848 C6H3O2S+ 2 138.9848 0.04
165.0707 C5H9F2N3O+ 3 165.0708 -0.99
166.0462 C9H6F2N+ 3 166.0463 -0.53
185.0448 C9H6F3N+ 3 185.0447 0.76
190.0661 C11H9FNO+ 1 190.0663 -0.87
191.0737 C11H10FNO+ 2 191.0741 -1.82
204.0818 C12H11FNO+ 1 204.0819 -0.42
205.0887 C12H12FNO+ 3 205.0897 -4.95
206.0972 C12H13FNO+ 2 206.0976 -2.03
207.1051 C12H14FNO+ 2 207.1054 -1.28
218.0848 C12H11FN2O+ 2 218.085 -0.99
231.0928 C13H12FN2O+ 2 231.0928 -0.19
232.1007 C13H13FN2O+ 2 232.1006 0.34
233.1078 C13H14FN2O+ 2 233.1085 -2.67
234.0722 C16H9FN+ 2 234.0714 3.49
235.0794 C16H10FN+ 4 235.0792 0.82
240.0633 C12H9F3NO+ 1 240.0631 0.98
247.0675 C13H9F2N2O+ 2 247.0677 -1.01
254.0789 C13H11F3NO+ 1 254.0787 0.79
255.0748 C12H10F3N2O+ 1 255.074 3.08
261.0829 C14H11F2N2O+ 3 261.0834 -1.74
263.0976 C17H12FN2+ 1 263.0979 -1.32
266.066 C13H9F3N2O+ 2 266.0661 -0.69
267.0734 C16H9F2N2+ 3 267.0728 2.05
280.0818 C14H11F3N2O+ 2 280.0818 0.16
281.0895 C14H12F3N2O+ 2 281.0896 -0.54
282.0969 C14H13F3N2O+ 2 282.0974 -1.89
301.0944 C17H12F3N2+ 1 301.0947 -1.07
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
58.0652 1938.8 134
65.0388 2367.6 164
75.0232 6541.9 453
91.0546 6295.3 436
108.0449 1326.4 91
115.0548 3397.8 235
116.0499 1215.5 84
118.0653 1466.9 101
130.0657 5629.3 390
131.0738 2855.9 198
133.0452 1974.8 136
138.9848 1053.6 73
165.0707 1747.2 121
166.0462 1376.4 95
185.0448 1117 77
190.0661 1260.6 87
191.0737 2959.7 205
204.0818 2029.7 140
205.0887 1290 89
206.0972 3729.6 258
207.1051 1302.5 90
218.0848 3601.2 249
231.0928 4679.3 324
232.1007 2378 164
233.1078 2304.1 159
234.0722 1363.1 94
235.0794 1359.1 94
240.0633 1425.3 98
247.0675 2499.5 173
254.0789 1212.3 84
255.0748 1483.1 102
261.0829 5479.9 379
263.0976 1143.8 79
266.066 1854.3 128
267.0734 6986 484
280.0818 2437.6 169
281.0895 14408.2 999
282.0969 2017.5 139
301.0944 1704.9 118
//
