ACCESSION: MSBNK-Athens_Univ-AU203901
RECORD_TITLE: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.11
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2039

CH$NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine
CH$NAME: (10s,11s)-10,11-dihydroxy-10,11-dihydro-5h-dibenzo[b,f]azepine-5-carboxamide
CH$NAME: (5S,6S)-5,6-dihydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₄N₂O₃
CH$EXACT_MASS: 270.1004423
CH$SMILES: c1ccc2c(c1)[C@@H]([C@H](c3ccccc3N2C(=N)O)O)O
CH$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)/t13-,14-/m0/s1
CH$LINK: CAS 58955-93-4
CH$LINK: CHEBI 83815
CH$LINK: PUBCHEM CID:114725
CH$LINK: INCHIKEY PRGQOPPDPVELEG-KBPBESRZSA-N
CH$LINK: CHEMSPIDER 102714
CH$LINK: COMPTOX DTXSID10891461

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 5.6 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$FOCUSED_ION: BASE_PEAK 150.1114
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0udi-0090000000-582fa58dfe799f555f7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  180.0798 C13H10N+ 2 180.0808 -5.18
  181.0827 C12[13]CH10N+ 1 181.084 -7.18
  210.0906 C14H12NO+ 1 210.0913 -3.38
  211.0948 C13[13]CH12NO+ 1 211.0952 -2.19
  236.0696 C15H10NO2+ 1 236.0706 -4.22
  237.074 C14[13]CH10NO2+ 1 237.0738 0.84
  253.0956 C15H13N2O2+ 1 253.0972 -6.23
  254.0809 C15H12NO3+ 1 254.0812 -0.94
  255.0854 C14[13]CH12NO3+ 1 255.0851 1.46
  271.1068 C15H15N2O3+ 1 271.1077 -3.51
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  180.0798 1484 59
  181.0827 448 18
  210.0906 9052 358
  211.0948 1500 59
  236.0696 3892 154
  237.074 728 29
  253.0956 25236 999
  254.0809 13248 524
  255.0854 2236 89
  271.1068 2516 100
//