ACCESSION: MSBNK-BAFG-CSL2311106680
RECORD_TITLE: Oxcarbazepine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0fc0-0900000000-d52bcd2c1cc478d3ce37
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  74.018 1.9 20
  75.0256 6.6 70
  77.0413 22.1 235
  89.0399 5.2 55
  90.0485 1.2 12
  91.0557 1.1 11
  101.0391 15.5 165
  102.034 2.5 26
  102.046 2.3 24
  104.05 1.3 13
  113.0384 2.6 27
  114.0455 2.1 22
  115.0542 7.8 83
  116.0509 1.1 11
  117.0575 1.2 12
  125.0377 2.7 28
  126.0474 6.2 66
  127.0541 13.4 143
  128.0499 25.3 270
  129.0469 1.9 20
  138.0468 1.2 12
  139.0541 21.8 232
  140.0492 16 170
  141.0571 2.3 24
  149.0402 1 10
  150.046 8.4 89
  151.0542 34.5 368
  152.0622 93.6 999
  153.0601 11.3 120
  154.0652 6.1 65
  163.0542 8.5 90
  164.06 9.1 97
  165.0692 9.2 98
  166.0652 21.2 226
  167.0728 15.5 165
  177.0572 10 106
  178.0658 65.2 695
  179.073 52.8 563
  180.0809 86.9 927
  190.066 4 42
  191.0738 4.8 51
  192.0812 1.8 19
//