ACCESSION: MSBNK-BAFG-CSL2311106388
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-067i-0920000000-0f94e0b2971a7b05d5ed
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  77.0403 4.1 22
  89.0397 2.1 11
  104.0493 1.8 9
  115.0538 5.5 29
  117.0564 8.7 47
  127.0541 2.8 15
  128.0494 2.3 12
  129.0695 2 10
  139.0541 6.1 33
  140.057 7.3 39
  141.068 3.1 16
  151.0534 6.5 35
  152.0616 23.8 129
  153.0696 23.8 129
  154.0651 7.6 41
  155.0808 2.4 13
  163.0534 3.9 21
  164.0615 4.9 26
  165.0695 42.3 229
  166.065 32.4 175
  167.0732 184 999
  177.0563 2 10
  178.0646 10 54
  179.072 10.7 58
  180.0809 102.6 557
  181.0702 5.3 28
  181.0876 40.4 219
  182.068 2.1 11
  182.0962 35.6 193
  183.0676 6.4 34
  189.0563 1.8 9
  190.0648 34.6 187
  191.0729 24.2 131
  192.0803 15.1 81
  193.0881 22.1 119
  194.0639 4.3 23
  195.0678 74.5 404
  206.0594 6.6 35
  207.0671 21.6 117
  208.0754 91.6 497
  209.0836 77.6 421
  210.0907 52 282
//