ACCESSION: MSBNK-BAFG-CSL2311106684
RECORD_TITLE: Oxcarbazepine; 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$NAME: Oxcarbazepine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 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$SPLASH: splash10-00g0-9400000000-e3fa6ae40c04ee7c9a88
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  44.0219 0.7 36
  60.0043 0.7 36
  65.0453 0.6 31
  73.011 2.3 119
  74.0182 19.3 999
  75.0128 0.9 46
  75.0258 10.1 522
  76.0216 0.7 36
  76.0334 2.6 134
  77.0411 4.9 253
  78.0498 0.6 31
  85.0094 2.9 150
  86.0167 5.9 305
  87.0111 0.5 25
  87.0236 4.7 243
  88.0321 0.7 36
  89.0411 2.8 144
  89.055 0.5 25
  97.0085 0.9 46
  98.0163 7.7 398
  99.0107 0.8 41
  99.023 2.3 119
  100.0286 0.8 41
  101.0398 0.9 46
  102.0486 1 51
  109.0075 1.1 56
  110.017 1.6 82
  111.0224 0.9 46
  113.0387 1.5 77
  115.0522 0.7 36
  122.0171 1.3 67
  123.01 0.5 25
  123.0233 0.5 25
  124.032 0.6 31
  125.0376 1.2 62
  126.0463 2.6 134
  128.0475 0.5 25
  137.037 0.5 25
  149.04 0.8 41
  150.0467 6.2 320
  150.0671 0.4 20
  151.0539 2.8 144
  152.0605 0.9 46
  161.0384 0.6 31
  162.045 0.7 36
  163.0547 1.1 56
  175.0419 0.5 25
  176.0495 0.7 36
  177.0588 1.2 62
  178.0588 0.5 25
  188.0483 0.5 25
//