ACCESSION: MSBNK-BAFG-CSL2311108523
RECORD_TITLE: Etoricoxib; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-002f-0190000000-85dd5a18702204520ffa
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  93.0599 2.3 11
  149.0375 2 10
  150.0467 2.9 15
  151.0493 6.4 33
  152.0578 6.6 34
  153.0563 3.5 18
  163.0532 4.1 21
  164.0535 4.6 23
  165.0658 3.2 16
  166.0647 7.4 38
  167.0729 6.7 34
  174.0471 3.1 16
  175.0541 18.9 97
  176.0589 22.9 118
  177.0565 14.2 73
  178.0623 3.5 18
  187.0164 2.4 12
  187.0525 2 10
  188.0243 2.5 12
  188.0597 6.8 35
  189.0682 29.8 154
  190.0661 14.5 75
  191.0707 8.7 45
  192.0673 4 20
  193.0763 7.9 40
  194.0828 6.7 34
  200.0484 18.8 97
  201.056 43.2 223
  202.0637 58.1 300
  203.0715 83.7 433
  204.0794 10.3 53
  205.0741 2.5 12
  212.0281 2.1 10
  213.022 13.8 71
  214.0639 26 134
  215.0708 24.4 126
  216.0793 111.6 577
  217.0863 75 388
  218.0831 17.3 89
  224.026 3.1 16
  225.0333 6.4 33
  226.0553 13.3 68
  227.062 37.3 193
  228.0662 38.1 197
  229.0687 97.7 505
  230.0812 4.3 22
  236.0252 9.4 48
  237.0325 25.1 129
  238.0399 63 326
  239.0369 6.1 31
  240.0424 3.8 19
  240.0637 2.4 12
  241.0735 15.6 80
  242.0821 80.8 418
  243.0904 193 999
  244.0986 103.5 535
  249.0296 2 10
  250.04 34.6 179
  251.0474 52.9 273
  252.0525 39.4 203
  253.0523 11 56
  262.0385 10.7 55
  263.0364 103.2 534
  264.0425 25.2 130
  265.0492 5.2 26
  276.0423 21.8 112
  277.0516 65.2 337
  278.0598 71.6 370
  279.0662 96 496
//