ACCESSION: MSBNK-CASMI_2016-SM858353
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8583

CH$NAME: 2-Hydroxycarbamazepine
CH$NAME: Oxcarbazepine
CH$NAME: 5-oxo-6H-benzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.08988
CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c2ccccc12
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
CH$LINK: CAS 28721-07-5
CH$LINK: CHEBI 7824
CH$LINK: KEGG D00533
CH$LINK: PUBCHEM CID:34312
CH$LINK: INCHIKEY CTRLABGOLIVAIY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 31608
CH$LINK: COMPTOX DTXSID0045703

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.487 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 251.0825
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0826
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0pb9-0090000000-46d01e1171f998679d03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  166.0663 C12H8N- 1 166.0662 0.25
  180.082 C13H10N- 1 180.0819 0.75
  182.0613 C12H8NO- 1 182.0611 0.81
  207.069 C14H9NO- 1 207.069 0.26
  208.0768 C14H10NO- 1 208.0768 -0.06
  251.0827 C15H11N2O2- 1 251.0826 0.4
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  166.0663 90385.3 165
  180.082 24489.6 44
  182.0613 2956.6 5
  207.069 92818.8 170
  208.0768 544212.4 999
  251.0827 468184.2 859
//