ACCESSION: MSBNK-Athens_Univ-AU266801
RECORD_TITLE: 10,11-Dihydro-10,11-dihydroxycarbamazepine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 5.733 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$FOCUSED_ION: BASE_PEAK 326.2322
MS$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$SPLASH: splash10-0udi-0090000000-7389b17d7d287bdb17b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  180.0801 C10H12O3+ 2 180.0781 10.98
  181.0785 C9[13]CH12O3+ 1 181.082 -19.22
  182.0942 C10H14O3+ 2 182.0937 2.28
  208.0746 C14H10NO+ 1 208.0757 -5.17
  210.09 C14H12NO+ 1 210.0913 -6.2
  211.0939 C13[13]CH12NO+ 1 211.0952 -6.49
  236.0694 C15H10NO2+ 1 236.0706 -5.18
  237.0717 C14[13]CH10NO2+ 1 237.0745 -11.66
  253.096 C15H13N2O2+ 1 253.0972 -4.59
  254.0801 C15H12NO3+ 1 254.0812 -4.33
  255.0834 C14[13]CH12NO3+ 1 255.0851 -6.57
  256.0886 C14H12N2O3+ 1 256.0842 16.84
  271.1068 C15H15N2O3+ 1 271.1077 -3.34
  272.1115 C14[13]CH15N2O3+ 1 272.1116 -0.49
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  180.0801 3776 72
  181.0785 476 9
  182.0942 872 16
  208.0746 652 12
  210.09 23828 458
  211.0939 3216 61
  236.0694 6192 119
  237.0717 1272 24
  253.096 51868 999
  254.0801 35280 679
  255.0834 6348 122
  256.0886 848 16
  271.1068 5168 99
  272.1115 920 17
//