ACCESSION: MSBNK-Athens_Univ-AU234702
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.041 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$FOCUSED_ION: BASE_PEAK 253.0973
MS$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$SPLASH: splash10-03di-0190000000-1872a18857b42a34ed37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  182.0949 C13H12N+ 1 182.0964 -8.6
  192.0795 C14H10N+ 1 192.0808 -6.52
  193.0854 C13[13]CH10N+ 1 193.0847 3.83
  194.0953 C14H12N+ 1 194.0964 -5.62
  195.0982 C13[13]CH12N+ 1 195.1003 -10.99
  208.0747 C14H10NO+ 1 208.0757 -4.79
  209.08 C13[13]CH10NO+ 1 209.0796 1.72
  210.0903 C14H12NO+ 1 210.0913 -5.09
  211.0935 C13[13]CH12NO+ 1 211.0952 -8.46
  212.0962 C12[13]C2H12NO+ 1 212.0986 -11.1
  220.074 C15H10NO+ 1 220.0757 -7.8
  236.0695 C15H10NO2+ 1 236.0706 -4.63
  237.1013 C15H13N2O+ 1 237.1022 -4.02
  238.1042 C14[13]CH13N2O+ 1 238.1061 -8.11
  253.0963 C15H13N2O2+ 1 253.0972 -3.44
  254.0991 C14[13]CH13N2O2+ 1 254.1011 -7.8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  182.0949 9556 6
  192.0795 64852 43
  193.0854 12996 8
  194.0953 429000 284
  195.0982 42712 28
  208.0747 334772 222
  209.08 81600 54
  210.0903 1505688 999
  211.0935 170756 113
  212.0962 10732 7
  220.074 8480 5
  236.0695 14028 9
  237.1013 166996 110
  238.1042 18116 12
  253.0963 492916 327
  254.0991 72232 47
//