ACCESSION: MSBNK-BAFG-CSL2311094626
RECORD_TITLE: Dihydroxycarbazepine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0ufr-0900000000-38976dca5536061a5ea1
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  65.0417 0.6 12
  74.0174 1.2 24
  75.0249 5.5 111
  76.0317 1.1 22
  77.0408 10.9 220
  77.0649 0.6 12
  78.047 0.6 12
  87.0242 0.6 12
  89.0393 3.9 78
  98.0144 0.6 12
  99.0243 1 20
  100.0316 1 20
  101.0385 7.2 145
  102.0329 0.6 12
  102.0451 2.8 56
  113.0367 3.1 62
  114.0458 1.5 30
  115.0537 4.1 82
  116.0488 0.8 16
  117.0568 0.6 12
  125.0371 2.8 56
  126.0456 8.6 173
  127.0532 9.4 190
  128.0492 9.9 200
  129.0501 1.1 22
  137.0374 0.6 12
  138.0461 0.6 12
  139.054 11.5 232
  140.0494 8.6 173
  141.0557 0.6 12
  149.0372 1 20
  150.0462 10.5 212
  151.0536 34.1 689
  152.0617 49.4 999
  152.0881 1 20
  153.0583 6.5 131
  154.0652 1.8 36
  162.0448 0.5 10
  163.0529 4.1 82
  164.057 3.2 64
  165.0694 1.6 32
  166.0638 6 121
  167.0723 2 40
  176.0518 1.4 28
  177.0568 8.7 175
  178.0652 32.9 665
  179.0723 23.7 479
  180.0801 17 343
  188.048 0.6 12
  189.0573 0.7 14
  190.0649 2.6 52
  191.0713 2.7 54
  192.0796 0.7 14
//