ACCESSION: MSBNK-BAFG-CSL2311094634
RECORD_TITLE: Dihydroxycarbazepine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fb9-0900000000-0b8ed36f65ec2aaee10c
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  51.0282 1.8 29
  74.0167 0.8 13
  75.0249 3.3 54
  77.0413 9.8 162
  89.0391 2.6 43
  90.0473 0.9 14
  99.0219 0.7 11
  101.0376 6.3 104
  102.0468 1.3 21
  113.0395 1.3 21
  114.0459 1.2 19
  115.0531 3.9 64
  116.0509 0.7 11
  125.0387 2.5 41
  126.0462 4.7 77
  127.053 11 182
  128.0494 10.4 172
  129.0553 0.9 14
  139.0537 11.9 197
  140.0495 8.3 137
  141.0567 1.2 19
  150.0461 7 115
  151.0541 33.4 553
  152.0621 60.3 999
  152.0895 0.7 11
  153.0593 8.5 140
  154.0648 2.9 48
  163.0539 3 49
  164.0594 2.7 44
  165.0678 3.1 51
  166.0648 10.9 180
  167.0726 7.7 127
  176.0506 0.9 14
  177.0567 9.5 157
  178.0646 40.5 670
  179.0723 37.6 622
  180.0805 52.3 866
  190.0648 2.4 39
  191.0721 3.4 56
  192.0793 1.1 18
//