ACCESSION: MSBNK-BAFG-CSL2311106392
RECORD_TITLE: 2-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$NAME: 2-Hydroxycarbamazepine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.0899
CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)
CH$LINK: CAS 68011-66-5
CH$LINK: INCHIKEY VPZIYMMSJFWLSP-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 7.476 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$SPLASH: splash10-0ce9-0980000000-d7e22be317bdb40586ca
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  115.0538 2 13
  117.0575 6.5 43
  139.0539 3.3 22
  140.0615 2 13
  151.0561 3.2 21
  152.0618 12 80
  153.0697 12.1 81
  154.0639 2.2 14
  163.0533 2.3 15
  164.0613 2.9 19
  165.0703 22.2 148
  166.0661 12.3 82
  167.0735 78.5 526
  178.0663 5.2 34
  179.0725 5.2 34
  180.0815 47.2 316
  181.088 23.5 157
  182.0963 35.9 240
  183.0727 4.3 28
  190.0657 16.4 110
  191.0725 10.4 69
  192.0807 11.2 75
  193.089 16.2 108
  194.0689 2.5 16
  195.0681 39.9 267
  206.0607 3.2 21
  207.0678 9.6 64
  208.0763 119.9 804
  209.084 53.7 360
  210.092 148.9 999
  253.0976 12.7 85
//