ACCESSION: MSBNK-BAFG-CSL2311106683
RECORD_TITLE: Oxcarbazepine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0ufr-6900000000-38dd6a2f5767e7406675
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  44.0209 0.9 60
  60.0051 0.6 40
  65.0434 1.5 101
  73.0103 1.5 101
  74.0185 14.8 999
  75.0257 13.3 897
  76.0205 0.9 60
  76.0331 2.2 148
  77.0418 11.1 749
  77.0614 0.9 60
  78.047 0.8 54
  85.0098 1.5 101
  86.0166 3.3 222
  87.0247 5.2 351
  87.0375 0.5 33
  88.0195 0.5 33
  88.0332 1.2 80
  89.0408 7.1 479
  90.0482 0.5 33
  97.0094 0.5 33
  98.0159 7.3 492
  99.0111 0.6 40
  99.0229 3.7 249
  100.0312 1.8 121
  101.0387 3.2 216
  102.0473 4.3 290
  109.0078 0.8 54
  110.0147 1.7 114
  111.0225 1.4 94
  113.0387 5 337
  114.0341 1.1 74
  115.0546 1.6 108
  122.0162 0.8 54
  123.0191 0.7 47
  124.0307 0.7 47
  125.0386 3.8 256
  126.0465 8.4 567
  127.0538 2.5 168
  128.0485 1.3 87
  137.0383 2.1 141
  138.0456 1 67
  139.0533 3.8 256
  140.049 2.4 161
  149.0383 2.4 161
  150.0465 13.4 904
  151.0542 14.4 971
  152.0616 7.8 526
  153.0583 1 67
  161.0394 1.3 87
  162.0462 1.4 94
  163.0543 3.2 216
  164.0515 1.2 80
  175.0414 0.9 60
  176.0509 2 134
  177.0572 3.4 229
  178.0663 3.8 256
  179.0727 0.7 47
  188.0477 0.6 40
  189.0616 0.7 47
  190.0674 0.5 33
//