ACCESSION: MSBNK-BAFG-CSL2311092951
RECORD_TITLE: 3-Hydroxycarbamazepine; 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$NAME: 3-Hydroxycarbamazepine
CH$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 NEGATIVE
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 7.917 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 251.0826
MS$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$SPLASH: splash10-0296-5900000000-18cc5704c44e54fdbb02
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  40.0221 0.1 99
  40.0337 0.2 199
  41.0066 0.6 599
  41.0147 0.3 299
  41.0228 0.1 99
  41.0304 0.1 99
  41.0403 0.1 99
  42.001 0.5 499
  50.0061 0.2 199
  63.0129 0.1 99
  65.9988 0.4 399
  66.0087 0.2 199
  73.0097 0.2 199
  90.0361 0.7 699
  113.0375 0.1 99
  114.0371 0.4 399
  115.0497 0.3 299
  116.0511 0.7 699
  118.0325 0.1 99
  129.0551 0.5 499
  130.0653 0.5 499
  131.0344 0.2 199
  138.0318 0.3 299
  139.0567 0.3 299
  140.0537 0.2 199
  142.0263 0.4 399
  142.0381 0.2 199
  153.0654 0.2 199
  164.0515 1 999
  165.0533 0.1 99
  166.0351 0.2 199
  166.0676 0.5 499
  177.058 0.2 199
  178.0632 0.2 199
  181.0516 0.2 199
  205.056 0.4 399
  206.0614 0.2 199
//