ACCESSION: MSBNK-Athens_Univ-AU234701
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2347

CH$NAME: 2-Hydroxycarbamazepine
CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.0898776
CH$SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12
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$LINK: CHEBI 80596
CH$LINK: KEGG C16601
CH$LINK: PUBCHEM CID:129274
CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 114505
CH$LINK: COMPTOX DTXSID20218201

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 6.034 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$FOCUSED_ION: BASE_PEAK 253.0961
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0udi-0090000000-2599b36a6de11c4729be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  194.0952 C14H12N+ 1 194.0964 -6.12
  208.0744 C14H10NO+ 1 208.0757 -6
  210.0905 C14H12NO+ 1 210.0913 -4.14
  211.0934 C13[13]CH12NO+ 1 211.0952 -8.91
  237.1014 C15H13N2O+ 1 237.1022 -3.54
  238.1043 C14[13]CH13N2O+ 1 238.1061 -7.54
  253.0966 C15H13N2O2+ 1 253.0972 -2.23
  254.0996 C14[13]CH13N2O2+ 1 254.1011 -5.61
  255.1068 C13[13]C2H13N2O2+ 1 255.1044 9.56
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  194.0952 64848 29
  208.0744 17004 7
  210.0905 105280 48
  211.0934 15144 6
  237.1014 627784 290
  238.1043 52032 24
  253.0966 2162444 999
  254.0996 312576 144
  255.1068 31308 14
//