ACCESSION: MSBNK-BAFG-CSL2311108520
RECORD_TITLE: Etoricoxib; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0wou-0690000000-b262abe2e5b2eb43f809
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  75.0278 1.7 14
  76.0334 1.2 10
  77.0426 1.9 16
  98.0179 2.3 20
  99.025 2.8 24
  102.0471 1.3 11
  113.0407 1.7 14
  114.0437 1.5 13
  115.0568 2.3 20
  122.0146 1.2 10
  123.0221 2.9 25
  124.0272 2.6 22
  125.0387 6.2 54
  126.0451 6.5 56
  127.0459 3.2 27
  128.0536 1.3 11
  137.0384 2 17
  138.0471 2.4 20
  139.0536 12.8 111
  140.0505 9.7 84
  141.0582 2 17
  142.0646 1.7 14
  148.0289 1.4 12
  149.0382 16.1 140
  150.0462 30.4 264
  151.0523 27.2 236
  152.0595 21.5 187
  153.0576 9.3 81
  161.0384 2 17
  162.0437 4.3 37
  163.0542 28 243
  164.0516 19.2 167
  165.0596 8.8 76
  166.065 20.2 175
  167.0713 8 69
  168.068 1.6 13
  173.038 4.8 41
  174.0453 36.2 315
  175.0531 66.7 580
  176.0573 64.5 561
  177.056 33 287
  178.0541 9.2 80
  179.0582 2.7 23
  186.0116 1.5 13
  186.0473 1.3 11
  187.0158 2.6 22
  187.0535 25.9 225
  188.0266 1.5 13
  188.0578 38.5 335
  189.0681 68.3 594
  190.0645 38.5 335
  191.0695 12.2 106
  192.0682 8 69
  193.0745 7.2 62
  194.0813 1.9 16
  198.0462 1.8 15
  199.042 13.3 115
  200.0497 37.6 327
  201.0568 114.7 999
  202.0639 67.8 590
  203.0706 27.8 242
  204.0664 7.3 63
  205.0747 1.5 13
  210.0187 1.5 13
  212.0234 1.7 14
  212.0495 4.1 35
  213.0192 5.6 48
  213.055 7.9 68
  214.0643 97.5 849
  215.0707 53.6 466
  216.0791 85.2 742
  217.082 13.9 121
  218.0826 2.6 22
  223.0304 1.8 15
  224.0231 3.8 33
  225.0324 3.6 31
  225.0525 5.8 50
  226.0561 16.9 147
  227.0603 32.3 281
  228.0666 28.9 251
  229.0478 1.3 11
  229.0743 18.5 161
  236.025 10 87
  237.029 7.6 66
  238.0416 4.6 40
  239.0331 1.6 13
  239.0566 4.1 35
  240.0671 14.6 127
  241.0748 45.3 394
  242.0835 68.2 594
  243.0908 20.9 182
  249.0303 4.4 38
  250.04 26.1 227
  251.0403 10.5 91
  252.0455 2.7 23
  262.0303 1.8 15
  263.0365 20.8 181
  275.0354 6.7 58
  276.0425 25.9 225
  277.051 12.5 108
//