ACCESSION: MSBNK-BAFG-CSL2311106682
RECORD_TITLE: Oxcarbazepine; LC-ESI-QTOF; MS2; 90 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$NAME: Oxcarbazepine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.0899
CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
CH$LINK: CAS 28721-07-5
CH$LINK: INCHIKEY CTRLABGOLIVAIY-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 8.323 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
MS$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$SPLASH: splash10-0ufr-1900000000-780cfd259c727a81f833
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  65.0422 1.6 22
  74.0176 3.2 45
  75.0261 11.9 170
  76.0334 1.2 17
  77.0413 22.8 326
  78.0359 0.8 11
  78.0517 0.9 12
  87.0241 1.2 17
  88.0323 0.8 11
  89.0407 7.5 107
  90.0477 1.9 27
  91.055 0.9 12
  98.0159 0.8 11
  99.0229 1.4 20
  100.0301 0.7 10
  101.0389 15.2 217
  102.0339 2.2 31
  102.0452 2.9 41
  113.0379 4.4 63
  114.0454 2.4 34
  115.054 8.8 126
  116.0493 1.3 18
  117.0564 0.9 12
  125.0396 4.2 60
  126.0463 10.7 153
  127.0542 11 157
  128.0495 15.6 223
  129.0452 1.2 17
  129.0578 0.7 10
  137.0398 1.4 20
  138.0474 1.3 18
  139.0551 24.3 348
  140.049 15.3 219
  141.0571 1.2 17
  149.0383 1.1 15
  150.0457 13 186
  151.0541 43.8 627
  152.0623 69.7 999
  153.059 10.2 146
  154.0649 3.4 48
  163.0546 8.8 126
  164.0579 7.3 104
  165.0699 6.3 90
  166.0654 14.3 204
  167.0737 3.3 47
  176.0507 1.7 24
  177.0578 11.9 170
  178.0652 51 730
  179.0722 34 487
  180.081 32.3 462
  189.0577 0.9 12
  190.0647 3.9 55
  191.0738 3.1 44
//