ACCESSION: MSBNK-BAFG-CSL2311106675
RECORD_TITLE: Oxcarbazepine; 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$NAME: Oxcarbazepine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-0fc0-0900000000-e087ba36a69b20b2d843
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  51.0289 1.9 11
  75.0259 2.8 17
  77.041 16.8 104
  89.0394 2 12
  101.039 13 81
  102.0339 2.4 14
  104.0483 1.9 11
  115.0534 5.4 33
  117.0573 1.7 10
  126.0464 2.7 16
  127.0545 9.4 58
  128.0495 33.1 206
  129.0467 1.6 9
  139.054 14.3 89
  140.0524 9.8 61
  141.0563 3.4 21
  150.0464 4.6 28
  151.0537 27.9 174
  152.062 84.9 530
  153.0658 15 93
  154.0646 7.3 45
  163.0548 4.8 29
  164.0612 7.3 45
  165.0693 15.2 94
  166.0646 22.3 139
  167.0723 35.5 221
  177.0571 5.9 36
  178.0653 59.3 370
  179.0726 58.1 362
  180.0807 160 999
  190.0644 2.7 16
  191.0736 5.3 33
  192.0805 4.2 26
//