ACCESSION: MSBNK-Athens_Univ-AU266802
RECORD_TITLE: 10,11-Dihydro-10,11-dihydroxycarbamazepine; 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 2668

CH$NAME: 10,11-Dihydro-10,11-dihydroxycarbamazepine
CH$NAME: Carbazepine 10,11-diol
CH$NAME: 5,6-dihydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₄N₂O₃
CH$EXACT_MASS: 270.1004423
CH$SMILES: NC(=O)N1C2=CC=CC=C2C(O)C(O)C2=CC=CC=C12
CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)
CH$LINK: CAS 6064-68-2
CH$LINK: CHEBI 4592
CH$LINK: KEGG C07495
CH$LINK: PUBCHEM CID:83852
CH$LINK: INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 75667
CH$LINK: COMPTOX DTXSID30891504

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 5.740 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$FOCUSED_ION: BASE_PEAK 326.2332
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1077
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$SPLASH: splash10-01q9-0790000000-4142dde5b411bacdeecd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  167.073 C12H9N+ 2 167.073 0.51
  180.08 C13H10N+ 2 180.0808 -4.28
  181.084 C12[13]CH10N+ 1 181.0847 -3.53
  182.0955 C10H14O3+ 2 182.0937 9.68
  183.0982 C9[13]CH14O3+ 1 183.0976 3.06
  192.0829 C14H10N+ 2 192.0808 10.85
  208.075 C14H10NO+ 1 208.0757 -3.31
  209.0781 C13[13]CH10NO+ 1 209.0796 -7.28
  210.0909 C14H12NO+ 1 210.0913 -1.99
  211.094 C13[13]CH12NO+ 1 211.0952 -5.9
  212.0964 C12[13]C2H12NO+ 1 212.0986 -10.32
  236.071 C15H10NO2+ 1 236.0706 1.53
  237.0753 C14[13]CH10NO2+ 1 237.0745 3.4
  253.0953 C15H13N2O2+ 1 253.0972 -7.43
  254.0807 C15H12NO3+ 1 254.0812 -1.81
  255.0835 C14[13]CH12NO3+ 1 255.0851 -6.03
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  167.073 420 7
  180.08 54612 999
  181.084 8064 147
  182.0955 9464 173
  183.0982 1404 25
  192.0829 416 7
  208.075 4576 83
  209.0781 840 15
  210.0909 41576 760
  211.094 6724 123
  212.0964 476 8
  236.071 4648 85
  237.0753 932 17
  253.0953 1308 23
  254.0807 20424 373
  255.0835 3848 70
//