ACCESSION: MSBNK-BAFG-CSL2311108512
RECORD_TITLE: Etoricoxib; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0gw0-0930000000-c53b22c23f2b991a0c46
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  65.0443 1.2 13
  74.0191 7.1 80
  75.0277 7.8 88
  76.0347 4.2 47
  77.043 6.5 74
  78.0461 1.6 18
  85.0123 1.3 14
  86.018 3.5 39
  87.0266 6 68
  88.0344 1.5 17
  89.0418 4.9 55
  97.0081 0.9 10
  98.017 14.1 160
  99.0245 12.7 144
  100.0277 6 68
  101.0393 2.8 31
  102.0469 4.6 52
  110.0156 2.8 31
  111.0227 4.1 46
  112.021 1.1 12
  113.0391 7.3 83
  114.0384 4.1 46
  115.0554 4.8 54
  116.05 1 11
  121.0057 1 11
  122.0157 8.1 92
  123.0234 13.2 150
  124.0284 8.9 101
  125.0394 8.5 96
  126.0463 14.7 167
  127.0436 4.7 53
  128.0546 1.1 12
  134.0135 1.2 13
  135.0227 1.3 14
  136.0253 1.2 13
  137.0387 8.7 99
  138.0429 7.4 84
  139.0537 20.8 237
  140.0503 14.8 168
  141.0564 1.9 21
  142.0639 1 11
  146.0149 1.8 20
  147.0203 3.5 39
  148.0278 7.2 82
  149.0388 38.4 437
  150.0459 56.5 644
  151.0498 24.6 280
  152.0548 13.6 155
  153.0559 4.6 52
  161.0384 8.9 101
  162.0448 11.6 132
  163.0539 45.6 520
  164.0498 24.7 281
  165.0546 8.8 100
  166.0652 9.8 111
  167.0705 2.3 26
  172.0303 1.4 15
  173.039 9.6 109
  174.0456 76.4 871
  175.0476 55.4 631
  176.0527 29.9 340
  177.0546 17.1 195
  178.053 3.8 43
  179.0607 1.3 14
  185.0401 3.8 43
  186.0464 10.4 118
  187.0534 84.3 961
  188.0534 55 627
  189.0664 34.8 396
  190.0644 18.5 210
  191.0603 6.1 69
  192.0685 2.8 31
  193.0758 1.2 13
  198.0442 4 45
  199.0424 22.2 253
  200.0496 19.2 218
  201.0566 63.2 720
  202.0621 10.8 123
  203.0669 3.7 42
  204.0591 1.5 17
  211.0393 1.3 14
  212.0481 27.2 310
  213.0224 1.4 15
  213.0561 24 273
  214.0643 87.6 999
  215.0682 20.8 237
  216.0754 9.9 112
  217.0771 1.3 14
  223.03 0.9 10
  224.0269 1.7 19
  225.0531 3.3 37
  226.0282 1.1 12
  226.0526 7.8 88
  227.0596 11 125
  228.065 2.4 27
  239.0591 9.7 110
  240.0682 10.8 123
  241.0748 16.7 190
  242.0815 4.4 50
  250.0414 1.9 21
  275.0409 1.7 19
  276.0406 1.5 17
//