ACCESSION: MSBNK-BAFG-CSL2311108511
RECORD_TITLE: Etoricoxib; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0iki-1920000000-7d05b4f5e14accebe89d
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  65.0441 1.9 23
  73.0147 1 12
  74.0196 12.7 155
  75.0278 9.5 116
  76.0348 7.2 88
  77.0431 7.8 95
  78.0397 0.9 11
  85.0103 2.1 25
  86.0185 5.3 64
  87.0257 7.7 94
  88.0288 4 48
  89.0409 7.5 91
  97.0085 1.8 22
  98.0172 19.3 236
  99.0245 15.6 190
  100.0158 0.8 9
  100.0304 5.5 67
  101.0395 2.7 33
  102.0474 5.9 72
  110.0163 4.5 55
  111.0244 4.4 53
  112.0192 1.8 22
  113.0384 10.1 123
  114.0345 3.1 37
  114.0481 1.3 15
  115.0546 5.7 69
  116.0501 1.1 13
  121.008 1 12
  122.0151 11.7 143
  123.0232 17.6 215
  124.029 9.4 115
  125.0393 8.9 108
  126.0466 12.6 154
  127.0426 3 36
  128.0507 1.3 15
  134.0138 2.2 26
  135.0209 1.9 23
  136.0265 1.4 17
  137.0383 9.9 121
  138.0345 2.7 33
  138.0467 4.2 51
  139.0539 17.9 219
  140.0495 11.3 138
  141.0563 1.2 14
  146.0147 2.4 29
  147.0072 1.3 15
  147.0224 3 36
  148.03 6.7 82
  149.0389 31.3 383
  150.0459 50.4 617
  151.0485 19.2 235
  152.0508 9.7 118
  153.0568 2.8 34
  161.0381 14.8 181
  162.0462 15.6 190
  163.0541 44.6 546
  164.0501 23 281
  165.0561 6.4 78
  166.063 6.9 84
  167.0636 0.9 11
  172.0301 1.4 17
  173.0382 10.4 127
  174.0457 64.4 788
  175.0441 41.5 508
  176.0514 19 232
  177.0543 9.1 111
  178.0517 2 24
  179.0598 1 12
  185.0382 6.5 79
  186.0451 14.7 179
  187.0536 81.6 999
  188.0521 48.4 592
  189.0635 19.9 243
  190.0639 9.7 118
  191.0617 3.6 44
  192.0666 1.4 17
  198.0443 4.3 52
  199.0412 22.1 270
  200.0495 15.1 184
  201.0568 29.8 364
  202.0625 6.3 77
  203.0627 1.9 23
  211.0431 2 24
  212.0477 31.8 389
  213.0562 19.3 236
  214.0635 55.6 680
  215.0653 12.2 149
  216.0754 4.3 52
  224.0413 2.3 28
  225.0548 2.4 29
  226.0489 5.5 67
  227.0617 6.1 74
  228.0619 1 12
  238.0543 1.3 15
  239.0597 7.5 91
  240.0672 12.5 153
  241.0747 5.8 71
  242.085 1.3 15
//