ACCESSION: MSBNK-Athens_Univ-AU266804
RECORD_TITLE: 10,11-Dihydro-10,11-dihydroxycarbamazepine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.716 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$SPLASH: splash10-001i-0900000000-ca4d24c4fd263ab31179
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.0604 C12H8+ 2 152.0621 -11.15
  165.0685 C13H9+ 2 165.0699 -8.26
  167.0716 C12H9N+ 2 167.073 -8.34
  168.0762 C11[13]CH9N+ 1 168.0769 -4.1
  178.0647 C13H8N+ 2 178.0651 -2.43
  179.0719 C13H9N+ 2 179.073 -5.61
  180.0798 C13H10N+ 2 180.0808 -5.55
  181.0836 C12[13]CH10N+ 1 181.0847 -6.2
  182.0954 C10H14O3+ 2 182.0937 9.24
  183.0985 C9[13]CH14O3+ 1 183.0976 4.4
  192.0794 C11H12O3+ 2 192.0781 6.93
  193.0868 C11H13O3+ 2 193.0859 4.78
  208.0729 C14H10NO+ 1 208.0757 -13.57
  210.0904 C14H12NO+ 1 210.0913 -4.3
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  152.0604 1624 13
  165.0685 1928 16
  167.0716 10312 87
  168.0762 1612 13
  178.0647 860 7
  179.0719 2420 20
  180.0798 118000 999
  181.0836 18916 160
  182.0954 18004 152
  183.0985 2716 22
  192.0794 1044 8
  193.0868 1356 11
  208.0729 780 6
  210.0904 3652 30
//