ACCESSION: MSBNK-BAFG-CSL2311092943
RECORD_TITLE: 3-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-07c6-2910000000-c7bc368d48b8956d23e4
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  40.0226 0.1 43
  41.007 0.6 260
  41.0154 0.2 86
  42.0013 0.6 260
  42.0108 0.1 43
  65.0082 0.1 43
  65.0446 0.2 86
  66.0006 0.3 130
  89.0314 0.2 86
  90.0345 1 434
  114.0354 0.6 260
  115.056 0.3 130
  116.0509 1.2 521
  118.0287 0.3 130
  129.0589 0.7 304
  130.0637 0.8 347
  131.0377 1.2 521
  140.0531 0.8 347
  142.0318 1 434
  152.0589 0.2 86
  153.0616 0.3 130
  163.0463 0.3 130
  164.0518 2.3 999
  165.0651 0.4 173
  166.0669 1.4 608
  177.0602 0.7 304
  178.0661 0.9 390
  179.0783 0.4 173
  180.0841 0.3 130
  181.0543 0.3 130
  192.0477 0.6 260
  205.0552 0.8 347
  206.0638 1.4 608
  207.0777 0.4 173
//