ACCESSION: MSBNK-BAFG-CSL2311108522
RECORD_TITLE: Etoricoxib; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0hki-0970000000-ee2b9490df345f752ca6
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  74.0205 2.9 27
  75.0273 2.6 24
  76.0353 1.3 12
  77.0438 2.7 25
  78.0455 1.1 10
  87.0257 1.5 14
  89.0419 1.8 17
  98.0171 3.4 32
  99.0247 5.1 48
  100.031 1.7 16
  101.0397 1.6 15
  102.0463 1.8 17
  111.0231 1.3 12
  113.0399 2.9 27
  114.0433 1.8 17
  115.0554 3.5 33
  122.0167 1.9 17
  123.0228 5.7 53
  124.0285 3.2 30
  125.0385 6.7 63
  126.0469 10 94
  127.0446 4.2 39
  137.0391 3.5 33
  138.0433 3.9 36
  139.055 13.5 127
  140.0501 11.4 107
  141.0577 1.8 17
  142.0648 1.6 15
  147.0211 1.1 10
  148.0289 2.8 26
  149.0389 26.9 254
  150.0465 40.3 381
  151.0512 27.6 261
  152.0573 19.2 181
  153.0557 8.1 76
  161.0381 3.3 31
  162.0452 7.2 68
  163.0541 34.3 324
  164.0505 20.5 194
  165.0577 9.1 86
  166.0649 19.8 187
  167.0705 3.4 32
  168.0701 1.4 13
  173.0386 6.6 62
  174.0461 52.8 499
  175.0516 66 624
  176.0563 53.8 509
  177.0564 28.3 267
  178.0545 7.6 71
  179.0623 2.6 24
  186.0133 1.4 13
  186.0486 2.4 22
  187.0181 1.6 15
  187.0538 40.8 386
  188.0574 45.3 428
  189.0678 56.4 534
  190.0647 31.5 298
  191.0662 8.7 82
  192.0678 5.2 49
  193.0762 4.1 38
  198.0454 3.1 29
  199.0424 17.3 163
  200.05 35 331
  201.0568 92.8 878
  202.0635 36.7 347
  203.0685 12.9 122
  204.0571 1.7 16
  204.0741 2.1 19
  205.0752 1.3 12
  211.0199 1.1 10
  212.0499 9.7 91
  213.0174 2.2 20
  213.0567 11.3 107
  214.0647 105.5 999
  215.071 43.1 408
  216.0782 43.1 408
  217.0794 7.2 68
  218.0868 1.6 15
  223.0295 1.8 17
  224.026 2.3 21
  225.0526 5.5 52
  226.0541 14.2 134
  227.0601 25.5 241
  228.0668 17.4 164
  229.0754 6.3 59
  236.025 3.9 36
  237.0291 2.3 21
  238.0393 2.1 19
  239.0582 7.2 68
  240.0666 13 123
  241.0761 42.1 398
  242.0835 33.7 319
  243.0909 3.9 36
  249.0362 2.7 25
  250.0414 11.6 109
  251.0432 2.7 25
  262.0305 1.4 13
  263.0367 6.6 62
  275.035 5.3 50
  276.0448 13.7 129
  277.0511 2.1 19
//