ACCESSION: MSBNK-Athens_Univ-AU228201
RECORD_TITLE: 10,11-Dihydro-10-Hydroxycarbazepine; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 6.065 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$FOCUSED_ION: BASE_PEAK 372.1582
MS$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$SPLASH: splash10-000i-0190000000-2b0a8c359e58b39b2a1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  192.0791 C14H10N+ 1 192.0808 -8.81
  194.0954 C14H12N+ 1 194.0964 -5.11
  195.0992 C13[13]CH12N+ 1 195.1003 -5.77
  220.075 C15H10NO+ 1 220.0757 -2.91
  237.1018 C15H13N2O+ 1 237.1022 -1.77
  238.1048 C14[13]CH13N2O+ 1 238.1061 -5.81
  239.1076 C13[13]C2H13N2O+ 1 239.1095 -8.07
  255.1116 C15H15N2O2+ 1 255.1128 -4.9
  256.1159 C14[13]CH15N2O2+ 1 256.1167 -3.2
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  192.0791 1548 5
  194.0954 39000 134
  195.0992 6648 22
  220.075 1644 5
  237.1018 290116 999
  238.1048 46916 161
  239.1076 4220 14
  255.1116 16184 55
  256.1159 2200 7
//