ACCESSION: MSBNK-BAFG-CSL2311094625
RECORD_TITLE: Dihydroxycarbazepine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0fai-0900000000-c8c673d86fd15d5f8fc8
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  75.0255 1.1 9
  77.0404 6.3 55
  89.0394 1.6 14
  101.0394 5.3 46
  113.0396 1.2 10
  115.0527 3.5 30
  125.0382 1.3 11
  126.0467 2.7 23
  127.0542 10.2 89
  128.0492 13.6 119
  139.0538 9.5 83
  140.0493 8.2 72
  141.0564 1.5 13
  150.046 3.8 33
  151.0546 28.4 250
  152.0622 64.8 571
  153.0643 10.4 91
  154.0651 3.2 28
  163.0551 2.7 23
  164.0611 3.1 27
  165.0696 5 44
  166.0653 17.6 155
  167.0736 19.6 172
  177.0573 8.1 71
  178.0656 45.1 397
  179.0733 54.3 478
  180.0813 113.3 999
  190.0649 2.9 25
  191.0735 4.6 40
  192.0818 2.5 22
//