ACCESSION: MSBNK-BAFG-CSL2311108519
RECORD_TITLE: Etoricoxib; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-004l-0090000000-8ccdbfec9bdb3fd57fee
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  151.0521 3.6 13
  166.0651 3.8 14
  167.0733 2.8 10
  175.0539 9.7 36
  176.0607 11.1 41
  177.0578 5.8 21
  188.0568 3.2 11
  189.0687 17.7 65
  190.0673 6.5 24
  191.0728 5.4 20
  192.0741 2.9 10
  193.076 5.9 21
  194.084 4.1 15
  200.0487 8 29
  201.0566 20.9 77
  202.0647 29.6 109
  203.0724 53.6 199
  204.0778 9.3 34
  213.0229 9.6 35
  214.064 13.7 50
  215.0721 13.5 50
  216.08 68.7 255
  217.0879 62.1 230
  218.0866 14.7 54
  225.0354 3.7 13
  226.0512 11.1 41
  227.0627 28.1 104
  228.0676 28.2 104
  229.0644 89.5 332
  230.0816 7.8 28
  236.0265 7.2 26
  237.0329 18.8 69
  238.0413 80.1 297
  239.0373 9.4 34
  241.0742 9.3 34
  242.0833 45.8 170
  243.0909 159.6 592
  244.0992 157.1 583
  250.0413 21.3 79
  251.0486 50.7 188
  252.0557 58.4 216
  253.0517 17.1 63
  262.0419 15.7 58
  263.0367 87.8 326
  264.0457 36 133
  265.0527 13.6 50
  276.0442 11.6 43
  277.0523 55.7 206
  278.0603 94 349
  279.0676 269 999
  280.0753 20.2 75
//