ACCESSION: MSBNK-BAFG-CSL2311108165
RECORD_TITLE: 3-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 40 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$NAME: 3-Hydroxycarbamazepine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C15H12N2O2
CH$EXACT_MASS: 252.0899
CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19)
CH$LINK: CAS 68011-67-6
CH$LINK: INCHIKEY QQCFBZCATDIWTH-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 7.917 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: splash10-090r-0970000000-6b660f4f5ee6cc36478b
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  77.0401 2 10
  115.0536 6.4 34
  117.0564 11.4 60
  139.0535 4.6 24
  140.0482 2.1 11
  140.06 2 10
  141.0695 5.1 27
  151.0527 4.2 22
  152.0613 15.7 83
  153.0692 12.3 65
  154.0648 3.8 20
  164.0616 3.1 16
  165.0694 29.6 157
  166.0644 16.5 87
  167.0727 115.1 612
  168.079 2.7 14
  177.0571 2.1 11
  178.0637 5.6 29
  179.0715 5.7 30
  180.0804 69.5 370
  181.0683 8 42
  181.0862 27.7 147
  182.0961 58.7 312
  183.0732 6.4 34
  190.0647 13.6 72
  191.0724 12.6 67
  192.0802 12.9 68
  193.0876 8.4 44
  194.067 2.9 15
  195.0669 27.3 145
  206.0582 3 15
  207.0665 13.6 72
  208.0756 127.8 680
  209.083 58.7 312
  210.0911 187.6 999
  236.0701 2 10
  253.0971 11.1 59
//
