ACCESSION: MSBNK-BAFG-CSL2311106669
RECORD_TITLE: Oxcarbazepine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0fia-9600000000-d5181120619dff1d01f0
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  60.0051 0.6 36
  65.0418 1.1 66
  73.0102 1.7 102
  74.0183 16.5 999
  75.013 0.9 54
  75.0254 13 787
  76.0195 0.5 30
  76.0324 4.1 248
  77.0414 7.1 429
  78.0515 1.1 66
  85.0108 2.1 127
  86.017 4.6 278
  87.0243 5.4 326
  88.0189 0.5 30
  88.0318 0.9 54
  89.0399 5.4 326
  97.0085 0.8 48
  98.0156 6.2 375
  99.0101 0.7 42
  99.0226 4.5 272
  100.0319 1.1 66
  101.0392 2.2 133
  102.0338 0.5 30
  102.0469 1.6 96
  109.0063 0.5 30
  110.0145 1.9 115
  111.0239 0.7 42
  113.0381 2.6 157
  114.0342 0.6 36
  115.0536 0.9 54
  122.0165 0.9 54
  123.0224 0.4 24
  124.0262 0.9 54
  125.038 2.4 145
  126.0462 4.4 266
  127.0428 0.5 30
  127.0539 0.5 30
  128.0493 0.5 30
  137.0374 1.2 72
  139.0548 1.4 84
  140.0491 0.9 54
  149.0382 1.4 84
  150.0467 11.7 708
  151.0534 6.6 399
  152.0484 1.2 72
  152.062 2.2 133
  153.057 0.4 24
  161.0377 0.6 36
  162.0459 0.9 54
  163.0568 1.7 102
  176.0504 1.3 78
  177.0575 1.9 115
  178.0654 1.6 96
//