ACCESSION: MSBNK-BAFG-CSL2311108518
RECORD_TITLE: Etoricoxib; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0gy9-0950000000-02e8acae54727b63a8a4
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  73.0108 1 10
  74.0203 4.6 48
  75.0277 4.5 47
  76.0353 3 31
  77.0425 4.9 51
  86.018 1.6 16
  87.0249 3 31
  89.0414 2.9 30
  98.0176 6.9 72
  99.0242 8 83
  100.0175 1.2 12
  100.0301 2.5 26
  101.0413 2.1 22
  102.0488 2.4 25
  110.0168 1.7 17
  111.0242 2.2 23
  112.0268 1 10
  113.0398 4.4 46
  114.0372 1.6 16
  115.0541 3.3 34
  122.0162 4.2 44
  123.0235 9.2 96
  124.0187 2.2 23
  124.0302 3.6 37
  125.0391 7.2 75
  126.0468 11.4 119
  127.0428 4.1 43
  128.0527 1.3 13
  137.0392 5.4 56
  138.045 5 52
  139.0544 18.3 192
  140.0502 13.5 141
  141.0575 1.6 16
  147.0198 2.2 23
  148.0284 3.6 37
  149.0394 28.3 296
  150.0467 47.6 499
  151.0508 25.5 267
  152.0563 17.5 183
  153.0583 5 52
  161.0385 5.9 61
  162.0466 8.8 92
  163.0543 40.9 429
  164.0504 22.5 236
  165.0587 7.8 81
  166.0651 14.1 147
  167.0682 2.8 29
  173.0381 9.4 98
  174.0465 57.6 604
  175.0498 56.2 589
  176.0555 40.4 423
  177.0565 19.8 207
  178.0542 5.4 56
  179.0635 1.7 17
  185.0386 2.1 22
  186.0455 6.3 66
  187.0536 61.6 646
  188.057 48.8 512
  189.0676 43.7 458
  190.0653 22.8 239
  191.064 5.8 60
  192.0672 4.6 48
  193.0762 1.7 17
  198.0467 2.9 30
  199.0416 21.3 223
  200.0505 26.5 278
  201.0572 75 787
  202.065 20.5 215
  203.0648 7.5 78
  204.0645 1.4 14
  212.049 15.3 160
  213.0213 2.3 24
  213.0557 15.9 166
  214.0653 95.2 999
  215.0709 30.9 324
  216.0767 19.5 204
  217.0821 2.3 24
  223.0335 1.4 14
  224.0308 1.8 18
  225.0586 4.5 47
  226.0539 8.5 89
  227.0624 14.8 155
  228.0672 6.7 70
  229.079 2.8 29
  236.0278 2.2 23
  238.047 1.3 13
  239.0601 7.2 75
  240.068 15.5 162
  241.0751 25.3 265
  242.0842 12.5 131
  243.0879 1.2 12
  250.0383 4.5 47
  263.0352 2.2 23
  275.0343 3.4 35
  276.0456 3.9 40
//