ACCESSION: MSBNK-LCSB-LU045456
RECORD_TITLE: Celecoxib; LC-ESI-QFT; MS2; CE: 90; 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 4899
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4897
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 25202035.62988
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$SPLASH: splash10-02vi-9100000000-887665d0eaec2c5a869f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 0
  63.9625 O2S- 1 63.9624 0.23
  64.0193 C4H2N- 1 64.0193 0.28
  65.0146 C3HN2- 1 65.0145 0.56
  68.9958 CF3- 1 68.9958 0.34
  74.0037 C5N- 2 74.0036 1.28
  75.0052 C3HF2- 1 75.0052 -0.36
  77.9655 NO2S- 1 77.9655 0.29
  78.9734 HNO2S- 1 78.9733 0.06
  79.9812 H2NO2S- 1 79.9812 0.04
  88.0004 C3F2N- 3 88.0004 0.12
  88.0193 C6H2N- 2 88.0193 0.39
  89.0146 C5HN2- 2 89.0145 0.33
  103.043 C7H5N- 2 103.0427 2.9
  106.0537 C6H6N2- 2 106.0536 0.08
  107.0378 C6H5NO- 2 107.0377 1.65
  108.0256 C6H3FN- 3 108.0255 1.01
  112.0193 C8H2N- 3 112.0193 -0.05
  115.0301 C7H3N2- 2 115.0302 -0.37
  116.0509 C8H6N- 3 116.0506 2.47
  117.046 C7H5N2- 2 117.0458 1.79
  118.0302 C7H4NO- 2 118.0298 3.29
  129.0459 C8H5N2- 3 129.0458 0.26
  130.0538 C8H6N2- 3 130.0536 0.87
  131.0377 C8H5NO- 3 131.0377 0.58
  132.0255 C8H3FN- 5 132.0255 0.12
  138.0226 C9H2N2- 4 138.0223 1.77
  139.0302 C9H3N2- 3 139.0302 0.14
  140.0145 C9H2NO- 3 140.0142 2.27
  142.0414 C8H4N3- 5 142.0411 2.26
  155.0489 C9H5N3- 5 155.0489 0.32
  155.0618 C10H7N2- 4 155.0615 2.27
  156.0571 C9H6N3- 6 156.0567 2.69
  157.046 C11H6F- 7 157.0459 0.44
  159.0364 C9H4FN2- 4 159.0364 -0.26
  160.0209 C9H3FNO- 5 160.0204 2.84
  166.0415 C10H4N3- 6 166.0411 2.6
  177.0521 C11H7F2- 6 177.0521 -0.19
  178.0666 C13H8N- 5 178.0662 2.17
  183.0125 C11H2FNO- 5 183.0126 -0.72
  198.0417 C9H5F3N2- 5 198.041 3.22
  222.081 C11H11FN2O2- 2 222.081 -0.13
  224.0576 C11H7F3N2- 5 224.0567 4.23
  225.0646 C11H8F3N2- 6 225.0645 0.49
  248.0757 C16H9FN2- 5 248.0755 0.57
  249.0831 C16H10FN2- 4 249.0834 -0.84
  254.0735 C14H9FN3O- 7 254.0735 -0.07
  255.0814 C14H10FN3O- 5 255.0813 0.3
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  61.9706 1172398.1 480
  63.9625 602014.4 246
  64.0193 44511.9 18
  65.0146 46661 19
  68.9958 2435654 999
  74.0037 13722.8 5
  75.0052 4581.3 1
  77.9655 856136 351
  78.9734 198356.3 81
  79.9812 416658.6 170
  88.0004 156677.2 64
  88.0193 137209.1 56
  89.0146 23804.6 9
  103.043 4440.4 1
  106.0537 5536.7 2
  107.0378 4533.6 1
  108.0256 19786.8 8
  112.0193 108192.9 44
  115.0301 19338.1 7
  116.0509 8993.4 3
  117.046 14354.6 5
  118.0302 7412.7 3
  129.0459 26675.4 10
  130.0538 21009.9 8
  131.0377 12007.2 4
  132.0255 27977.2 11
  138.0226 5219.6 2
  139.0302 378041.7 155
  140.0145 4824.7 1
  142.0414 8439.4 3
  155.0489 21621.3 8
  155.0618 4929.1 2
  156.0571 13019 5
  157.046 124635.8 51
  159.0364 93216.3 38
  160.0209 16384 6
  166.0415 4939.8 2
  177.0521 67615.7 27
  178.0666 6130.7 2
  183.0125 6188.1 2
  198.0417 7821.6 3
  222.081 4720.7 1
  224.0576 11547.8 4
  225.0646 84734.3 34
  248.0757 30283.5 12
  249.0831 24823.8 10
  254.0735 8324.9 3
  255.0814 14620 5
//