ACCESSION: MSBNK-BAFG-CSL2311108521
RECORD_TITLE: Etoricoxib; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Etoricoxib
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₁₅ClN₂O₂S
CH$EXACT_MASS: 358.0543
CH$SMILES: CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl
CH$IUPAC: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
CH$LINK: CAS 202409-33-4
CH$LINK: INCHIKEY MNJVRJDLRVPLFE-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.991 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 359.0616
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0udl-0490000000-8f09b073f328805c14ec
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  75.0278 1.2 10
  99.0237 1.6 13
  115.0543 1.7 14
  125.0383 3.1 26
  126.0473 4.8 41
  127.0492 1.6 13
  139.0542 5.9 51
  140.0501 7.8 67
  141.0585 1.9 16
  142.0643 1.2 10
  149.0384 9.4 81
  150.0464 15.2 131
  151.0518 18.6 161
  152.0597 18.3 158
  153.0563 9.2 79
  162.0464 1.8 15
  163.0536 16.6 144
  164.0551 12.7 110
  165.0603 5.8 50
  166.0652 17 147
  167.0727 9.8 85
  168.0677 2.1 18
  173.0389 3.1 26
  174.046 19.2 166
  175.0534 51.5 446
  176.0595 59.8 519
  177.0568 30.4 263
  178.057 8.2 71
  179.0623 2.9 25
  185.0213 1.3 11
  186.0179 2 17
  187.0193 2.6 22
  187.0528 12.1 105
  188.0249 1.8 15
  188.0596 24.8 215
  189.0688 61.8 536
  190.0651 30.3 262
  191.0702 11.3 98
  192.0677 6.1 52
  193.075 9.4 81
  194.0846 3.3 28
  199.0438 9.3 80
  200.0499 37.4 324
  201.0563 97.4 845
  202.0644 79.6 690
  203.0718 53.5 464
  204.0555 1.2 10
  204.077 7.7 66
  205.0762 2.8 24
  210.0207 1.2 10
  211.0178 1.3 11
  212.021 1.2 10
  212.0482 1.9 16
  213.0204 10.5 91
  213.0563 3.8 32
  214.0646 78.3 679
  215.072 49.3 427
  216.0795 115.1 999
  217.0862 27 234
  218.0861 5.5 47
  223.026 1.9 16
  224.0254 4.1 35
  225.0329 5.1 44
  225.0535 4.1 35
  226.0553 16 138
  227.0614 37.1 322
  228.0673 37.9 328
  229.0736 41.9 363
  236.0256 11.3 98
  237.0333 12.9 111
  238.0413 14.7 127
  239.0398 6 52
  240.0676 10.5 91
  241.0756 40 347
  242.0837 92.5 802
  243.0921 55 477
  244.0984 4.9 42
  249.0356 4.5 39
  250.042 37 321
  251.0459 18.7 162
  252.0464 9.2 79
  253.0514 2.2 19
  262.0379 3.2 27
  263.0368 43.6 378
  264.0399 1.9 16
  275.0394 4.2 36
  276.0452 22.5 195
  277.0517 31.2 270
  278.0598 5.7 49
//