ACCESSION: MSBNK-Athens_Univ-AU266803
RECORD_TITLE: 10,11-Dihydro-10,11-dihydroxycarbamazepine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 5.715 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$FOCUSED_ION: BASE_PEAK 326.2327
MS$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$SPLASH: splash10-001i-0910000000-e6735355691b12674556
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.0698 C13H9+ 2 165.0699 -0.19
  167.0715 C9H11O3+ 2 167.0703 7.65
  168.0745 C8[13]CH11O3+ 1 168.0742 1.77
  179.0722 C13H9N+ 2 179.073 -4.38
  180.0797 C13H10N+ 2 180.0808 -6.12
  181.0839 C12[13]CH10N+ 1 181.0847 -4.5
  182.0952 C13H12N+ 2 182.0964 -6.79
  183.0992 C12[13]CH12N+ 1 183.1003 -6.28
  192.0791 C11H12O3+ 2 192.0781 5.34
  193.0872 C11H13O3+ 2 193.0859 6.78
  208.0746 C14H10NO+ 1 208.0757 -5.2
  210.0904 C14H12NO+ 1 210.0913 -4.65
  211.0943 C13[13]CH12NO+ 1 211.0952 -4.54
  254.0791 C15H12NO3+ 1 254.0812 -8.06
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  165.0698 1024 10
  167.0715 2792 28
  168.0745 488 4
  179.0722 1068 10
  180.0797 97516 999
  181.0839 18472 189
  182.0952 32324 331
  183.0992 4880 49
  192.0791 696 7
  193.0872 912 9
  208.0746 1284 13
  210.0904 23912 244
  211.0943 4184 42
  254.0791 788 8
//