ACCESSION: MSBNK-BAFG-CSL2311108172
RECORD_TITLE: 3-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$NAME: 3-Hydroxycarbamazepine
CH$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 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 7.917 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: splash10-0159-0920000000-c19ee0880980792ecfbe
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  77.0412 3.4 12
  89.0397 3.6 13
  115.0544 13.2 48
  117.0567 15.2 55
  127.0535 4.3 15
  139.0544 7.6 27
  140.0535 10 36
  141.0698 8.8 32
  151.0537 6.8 24
  152.0619 31.1 113
  153.0698 22.8 83
  154.0656 6.9 25
  163.054 3.1 11
  164.0608 5.4 19
  165.0702 48.5 177
  166.0653 33 120
  167.0736 273.1 999
  168.0808 3.2 11
  177.0575 4.5 16
  178.0649 10.5 38
  179.0734 10.3 37
  180.0815 130 475
  181.0875 74.5 272
  182.0965 51.2 187
  183.0704 8.5 31
  190.0654 28.1 102
  191.0729 26.7 97
  192.0805 14.3 52
  193.0887 13.4 49
  194.0641 5 18
  195.0683 41.7 152
  206.0609 5.8 21
  207.0682 20.2 73
  208.0764 63.6 232
  209.0839 84.6 309
  210.0918 62.5 228
//
