ACCESSION: MSBNK-BAFG-CSL2311108524
RECORD_TITLE: Etoricoxib; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0v03-0290000000-8b92e1a1c4abc7faa670
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  93.0606 1.6 12
  125.0377 1.3 10
  126.0453 2.6 20
  139.0518 3.9 30
  140.0505 4 31
  149.0388 4.9 38
  150.0462 7.8 60
  151.0518 13.3 103
  152.059 13.5 105
  153.0577 6.5 50
  162.047 1.6 12
  163.0538 10.1 78
  164.0555 9.3 72
  165.0623 4.6 35
  166.0642 13 101
  167.0729 8.3 64
  168.0664 1.6 12
  173.0392 1.4 10
  174.0457 11.2 87
  175.0536 32.2 251
  176.0595 45.2 352
  177.0567 23.2 181
  178.0583 7.1 55
  179.0663 2.9 22
  186.0161 1.9 14
  187.0182 3.1 24
  187.0533 4.7 36
  188.0269 2.3 17
  188.0581 14.6 113
  189.0689 48.2 376
  190.066 24 187
  191.0717 11 85
  192.0662 4.7 36
  193.076 11.2 87
  194.0819 5.7 44
  199.0434 5.9 46
  200.0501 28.3 220
  201.0561 64 499
  202.0646 77.7 606
  203.0723 73.6 574
  204.079 11.6 90
  205.0752 2.3 17
  212.0285 2 15
  213.0219 13.3 103
  214.0647 44.9 350
  215.072 35.8 279
  216.0795 128 999
  217.0862 47.6 371
  218.0839 12.2 95
  224.0223 3.4 26
  225.0347 9.1 71
  226.0556 16.8 131
  227.0619 38.8 302
  228.0671 44.9 350
  229.0746 68.6 535
  230.0821 2.9 22
  236.0251 12.5 97
  237.0328 25.1 195
  238.0414 31.3 244
  239.034 3.9 30
  240.0592 8.6 67
  241.0759 30.2 235
  242.0836 93.2 727
  243.0911 113.5 885
  244.0987 27.1 211
  249.0371 2.6 20
  250.0413 44.5 347
  251.0489 36.1 281
  252.0491 21.1 164
  253.0536 5.2 40
  262.0397 7.5 58
  263.0367 75.6 590
  264.0436 8.7 67
  275.0361 2.8 21
  276.0442 33.9 264
  277.0516 53.8 419
  278.0588 25.6 199
  279.0674 18.5 144
//