ACCESSION: MSBNK-BAFG-CSL2311106674
RECORD_TITLE: Oxcarbazepine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0ufr-3900000000-f25e186eb1186d08a74d
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  44.0208 0.8 24
  63.0544 0.5 15
  65.0437 2 61
  73.0111 0.7 21
  74.0176 8.5 261
  75.0261 15.9 488
  75.0524 0.6 18
  76.0214 1.5 46
  76.0331 3.4 104
  77.0415 17.4 534
  77.0626 0.7 21
  78.0486 1.5 46
  85.0082 0.6 18
  86.0162 1.7 52
  87.0245 3.2 98
  88.0334 1.1 33
  89.0411 10.6 325
  90.0498 0.8 24
  91.0567 0.6 18
  98.0155 2.2 67
  99.0244 4.2 129
  100.0353 1.1 33
  101.0393 7.5 230
  102.034 1.1 33
  102.0473 4 122
  111.0243 0.7 21
  113.0388 6.9 212
  114.0347 1.3 39
  114.048 0.9 27
  115.0538 3.8 116
  116.0495 0.7 21
  117.0583 0.4 12
  124.0301 0.6 18
  125.0394 3.4 104
  126.0462 12.3 378
  127.0544 7 215
  128.0492 6.9 212
  129.0449 0.4 12
  129.0575 0.6 18
  137.0378 2 61
  138.0473 1.3 39
  139.0553 10.1 310
  140.0501 7.7 236
  141.0596 0.5 15
  149.0399 1.7 52
  150.0473 20.1 617
  151.0544 32.5 999
  152.0616 27.7 851
  153.0574 4.3 132
  154.0639 0.4 12
  161.0423 0.7 21
  162.047 2.2 67
  163.055 6.7 205
  164.0532 3.1 95
  165.0634 1.6 49
  166.0677 1.2 36
  176.0507 2 61
  177.0583 7.3 224
  178.066 18.4 565
  179.0737 6.7 205
  180.0812 2.4 73
  188.0513 0.7 21
  189.055 0.7 21
  190.0658 1.2 36
  191.0742 0.7 21
//