ACCESSION: MSBNK-BAFG-CSL2311094630
RECORD_TITLE: Dihydroxycarbazepine; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.09
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$NAME: Dihydroxycarbazepine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₅H₁₄N₂O₃
CH$EXACT_MASS: 270.1004
CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13
CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)
CH$LINK: CAS 35079-97-1
CH$LINK: INCHIKEY PRGQOPPDPVELEG-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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 6.663 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 271.1077
MS$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$SPLASH: splash10-0umi-9700000000-749227b21146271857e2
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  51.0286 5 450
  65.0416 0.5 45
  73.0104 0.9 81
  74.0179 11.1 999
  75.0254 8.5 765
  76.0327 3 270
  77.0414 4.9 441
  77.058 0.5 45
  78.0494 0.8 72
  85.0094 1.4 125
  86.0165 3.2 288
  87.0243 3 270
  88.0207 0.4 36
  89.0401 3.3 297
  98.0166 4.9 441
  98.0344 0.4 36
  99.0103 0.4 36
  99.0241 1.8 162
  100.0293 0.6 54
  101.039 1.4 125
  102.0352 0.4 36
  102.0471 2 180
  110.0149 1.4 125
  111.0226 0.5 45
  113.0393 2.3 207
  122.017 0.8 72
  123.0214 0.9 81
  125.0383 2 180
  126.0472 3.6 324
  127.042 0.4 36
  128.0495 0.7 62
  137.0388 1.1 99
  139.0524 1 90
  140.0492 0.8 72
  149.039 1 90
  150.0464 9 810
  151.0531 5.2 468
  152.0468 0.9 81
  152.0635 1.1 99
  161.04 0.5 45
  162.0474 1.2 108
  163.055 1 90
  164.0513 0.4 36
  175.0395 0.5 45
  176.0479 0.5 45
  177.0571 1.5 135
  178.0661 1.2 108
  188.0476 0.5 45
//