ACCESSION: MSBNK-Athens_Univ-AU228203
RECORD_TITLE: 10,11-Dihydro-10-Hydroxycarbazepine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2282

CH$NAME: 10,11-Dihydro-10-Hydroxycarbazepine
CH$NAME: Licarbazepine
CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₄N₂O₂
CH$EXACT_MASS: 254.1055277
CH$SMILES: c1ccc2c(c1)CC(c3ccccc3N2C(=O)N)O
CH$IUPAC: InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)
CH$LINK: CAS 29331-92-8
CH$LINK: CHEBI 701
CH$LINK: KEGG C07493
CH$LINK: PUBCHEM CID:114709
CH$LINK: INCHIKEY BMPDWHIDQYTSHX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 102704
CH$LINK: COMPTOX DTXSID50865484

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.048 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 372.1581
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0006-0900000000-0c6e0e02f346703568b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.0681 C13H9+ 2 165.0699 -10.76
  167.0841 C13H11+ 2 167.0855 -8.38
  179.0715 C13H9N+ 1 179.073 -8.2
  191.0712 C14H9N+ 1 191.073 -9.33
  192.0799 C14H10N+ 1 192.0808 -4.57
  193.0864 C14H11N+ 1 193.0886 -11.14
  194.0956 C14H12N+ 1 194.0964 -4.31
  195.0988 C13[13]CH12N+ 1 195.1003 -8.09
  196.1022 C12[13]C2H12N+ 1 196.1037 -7.74
  237.1012 C15H13N2O+ 1 237.1022 -4.49
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  165.0681 4296 9
  167.0841 3836 8
  179.0715 10200 22
  191.0712 2616 5
  192.0799 72500 161
  193.0864 39072 87
  194.0956 448060 999
  195.0988 60720 135
  196.1022 3200 7
  237.1012 5084 11
//