MassBank Record: AU203905



 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU203905
RECORD_TITLE: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 5.5 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$SPLASH: splash10-001i-0900000000-908137ed979bd5990aa9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 128.0475 C6H8O3+ 2 128.0468 5.4 151.0534 C12H7+ 2 151.0542 -5.64 152.0607 C12H8+ 2 152.0621 -8.71 153.0669 C7H9N2O2+ 2 153.0659 7.02 165.0693 C13H9+ 2 165.0699 -3.32 166.0629 C9H10O3+ 2 166.0624 2.86 167.0719 C12H9N+ 2 167.073 -6.08 168.0757 C11[13]CH9N+ 1 168.0762 -2.97 169.0638 C12H9O+ 2 169.0648 -5.64 178.0645 C13H8N+ 2 178.0651 -3.42 179.0716 C13H9N+ 2 179.073 -7.36 180.0798 C13H10N+ 2 180.0808 -5.48 181.083 C12[13]CH10N+ 1 181.0847 -9.16 182.095 C10H14O3+ 2 182.0937 6.68 183.0978 C9[13]CH14O3+ 1 183.0976 0.99 191.0706 C11H11O3+ 2 191.0703 1.79 192.0796 C14H10N+ 2 192.0808 -6.09 193.0892 C14H11N+ 2 193.0886 3.14 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 128.0475 392 8 151.0534 324 7 152.0607 3592 80 153.0669 1180 26 165.0693 1140 25 166.0629 664 14 167.0719 6548 146 168.0757 1128 25 169.0638 656 14 178.0645 1392 31 179.0716 3488 77 180.0798 44764 999 181.083 7500 167 182.095 2920 65 183.0978 480 10 191.0706 360 8 192.0796 404 9 193.0892 680 15 //