ACCESSION: MSBNK-BAFG-CSL2311106678
RECORD_TITLE: Oxcarbazepine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0ufr-5900000000-7177c8a91ae9a4b44f0e
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  51.0288 12.2 569
  60.0027 0.4 18
  63.0464 0.8 37
  65.0425 1.3 60
  73.0096 0.7 32
  74.0177 11.9 555
  75.0251 14.7 686
  76.0329 5.7 266
  77.041 16.1 751
  78.0475 2.1 98
  85.0086 0.6 28
  86.0159 2.8 130
  87.0238 4.1 191
  88.0191 0.5 23
  88.0321 0.8 37
  89.0396 7.8 364
  90.0454 0.8 37
  91.0532 0.4 18
  97.0072 0.5 23
  98.0154 3.7 172
  99.0223 3.8 177
  100.031 1.2 56
  101.0375 5.9 275
  102.0336 1.7 79
  102.0457 5 233
  110.0148 1 46
  111.0212 0.8 37
  113.0375 6.7 312
  114.0331 0.6 28
  114.0458 0.7 32
  115.0543 3.3 154
  116.0487 0.6 28
  122.0148 0.5 23
  123.0207 0.7 32
  124.0296 0.8 37
  125.0363 4.7 219
  126.0453 11.6 541
  127.0532 4.7 219
  128.0492 2.8 130
  129.0521 0.8 37
  137.0365 2.1 98
  138.0461 1.1 51
  139.053 5.7 266
  139.0736 0.5 23
  140.0493 4.6 214
  149.0384 2.5 116
  150.0456 18.2 849
  150.0784 0.7 32
  151.0533 21.4 999
  152.0613 14 653
  153.0567 2.2 102
  161.0389 1 46
  162.0457 2 93
  163.0527 5.5 256
  164.0498 1.9 88
  165.06 0.9 42
  166.0633 0.4 18
  176.0481 2.2 102
  177.0556 4.5 210
  178.0648 8.4 392
  179.0739 1.9 88
  180.0811 0.6 28
  188.046 0.6 28
  190.064 0.8 37
//