ACCESSION: MSBNK-BAFG-CSL2311106396
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0159-0910000000-81e51bb52088d59c1f4a
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  77.041 7.2 48
  89.0402 6.2 41
  90.0486 3.9 26
  91.0562 2.1 14
  101.0376 1.6 10
  104.0497 1.8 12
  115.0541 8.9 59
  116.0491 2.9 19
  117.0574 8.4 56
  127.0545 6.9 46
  128.0501 5.1 34
  128.0626 3.1 20
  139.0548 20.5 137
  140.056 18.9 126
  141.0661 3.2 21
  150.0477 1.8 12
  151.0549 13.7 91
  152.0625 53.1 355
  153.07 23.6 157
  154.0656 9.5 63
  155.075 2.3 15
  163.0552 10.6 70
  164.0612 11.7 78
  165.0701 38.4 256
  166.0659 51.5 344
  167.0737 149.4 999
  177.0584 3.6 24
  178.0653 23.8 159
  179.0732 17.8 119
  180.0817 113.9 761
  181.0888 33.2 222
  182.06 2.1 14
  182.0964 5.7 38
  183.0676 4 26
  189.0574 3.7 24
  190.0653 32.7 218
  191.0735 30.2 201
  192.0812 16 106
  193.089 10.3 68
  194.0605 2.9 19
  195.0683 30.1 201
  206.0622 2.5 16
  207.0681 18.7 125
  208.0761 31.5 210
  209.0841 31.2 208
  210.0901 3.8 25
//