ACCESSION: MSBNK-BAFG-CSL2311106681
RECORD_TITLE: Oxcarbazepine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0ufr-2900000000-1ecbc24ee5bdb092940c
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  51.0289 8.1 160
  63.0488 0.6 11
  65.0416 1 19
  74.0169 4.2 83
  75.0255 14.4 284
  75.0582 0.5 9
  76.0197 0.6 11
  76.0325 2.5 49
  77.0411 21.5 425
  78.0484 1.7 33
  86.016 0.9 17
  87.0233 2.1 41
  88.0316 1.1 21
  89.0396 9.8 193
  90.0487 1.2 23
  91.0553 0.7 13
  98.016 1.3 25
  99.0233 2.1 41
  100.0322 0.9 17
  101.0389 12.3 243
  102.0338 2 39
  102.0459 4.1 81
  111.0226 0.6 11
  113.0382 5.5 108
  114.0462 2.1 41
  115.0539 5.9 116
  116.0484 1 19
  117.0575 0.7 13
  124.0327 0.6 11
  125.0378 4.9 96
  126.0451 11 217
  127.0539 11.3 223
  128.0496 8.8 174
  129.0463 1.2 23
  137.0379 1.5 29
  138.046 1.7 33
  139.0536 17.5 346
  140.0491 12.1 239
  141.0576 0.8 15
  149.0385 1.7 33
  150.046 17.4 344
  151.054 35.4 700
  152.0613 50.5 999
  153.0571 7.7 152
  154.063 1.4 27
  162.0456 1.7 33
  163.0535 8.6 170
  164.0534 4.4 87
  165.0665 2 39
  166.0636 4.3 85
  167.071 0.9 17
  176.0494 1.6 31
  177.0572 8.6 170
  178.0648 35.1 694
  179.072 17.8 352
  180.0802 8.5 168
  188.051 0.7 13
  189.0556 0.8 15
  190.0631 2.2 43
  191.0733 2.1 41
//