MassBank Record: AU203904



 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU203904
RECORD_TITLE: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 5.6 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$FOCUSED_ION: BASE_PEAK 150.1115 MS$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$SPLASH: splash10-001i-0900000000-2eb3eaf74be1cde9934d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 152.0609 C12H8+ 2 152.0621 -7.46 165.0684 C13H9+ 2 165.0699 -9.2 166.0711 C12[13]CH9+ 1 166.0733 -13.25 167.0723 C12H9N+ 2 167.073 -3.83 168.0756 C11[13]CH9N+ 1 168.0762 -3.57 178.0628 C10H10O3+ 2 178.0624 1.81 179.0712 C10H11O3+ 2 179.0703 5.23 180.0799 C13H10N+ 2 180.0808 -4.79 181.0838 C12[13]CH10N+ 1 181.0847 -4.9 182.0953 C13H12N+ 2 182.0964 -6.44 183.0986 C12[13]CH12N+ 1 183.1003 -9.44 193.0875 C14H11N+ 2 193.0886 -5.91 210.0905 C14H12NO+ 1 210.0913 -4.2 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 152.0609 780 16 165.0684 808 17 166.0711 316 6 167.0723 3900 84 168.0756 868 18 178.0628 520 11 179.0712 1524 33 180.0799 46000 999 181.0838 7104 154 182.0953 7956 172 183.0986 1080 23 193.0875 760 16 210.0905 1500 32 //