MassBank Record: AU203903

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10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU203903
RECORD_TITLE: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$FOCUSED_ION: BASE_PEAK 150.1116 MS$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$SPLASH: splash10-001i-0920000000-2acc6feb8a821792f63a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 152.0612 C12H8+ 2 152.0621 -5.33 165.0684 C13H9+ 2 165.0699 -9.2 167.0716 C12H9N+ 2 167.073 -7.93 180.0796 C13H10N+ 2 180.0808 -6.46 181.084 C12[13]CH10N+ 1 181.0847 -3.76 182.095 C10H14O3+ 2 182.0937 6.79 183.0978 C9[13]CH14O3+ 1 183.0976 0.99 192.0817 C14H10N+ 2 192.0808 4.55 208.0767 C14H10NO+ 1 208.0757 4.92 209.0785 C13[13]CH10NO+ 1 209.0789 -1.91 210.0902 C14H12NO+ 1 210.0913 -5.51 211.0939 C13[13]CH12NO+ 1 211.0946 -3.32 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 152.0612 428 11 165.0684 320 8 167.0716 1736 47 180.0796 36328 999 181.084 6680 183 182.095 12484 343 183.0978 1876 51 192.0817 644 17 208.0767 620 17 209.0785 232 6 210.0902 11452 314 211.0939 1752 48 //