MassBank Record: AU203902

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10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU203902
RECORD_TITLE: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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$FOCUSED_ION: BASE_PEAK 150.1115 MS$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$SPLASH: splash10-01q9-0690000000-ea921c1070d79fb8606b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 180.0797 C13H10N+ 2 180.0808 -6.19 181.0837 C12[13]CH10N+ 1 181.0847 -5.46 182.0958 C13H12N+ 2 182.0964 -3.48 183.1 C12[13]CH12N+ 1 183.0997 1.64 192.0801 C14H10N+ 2 192.0808 -3.71 208.0754 C14H10NO+ 1 208.0757 -1.2 209.0785 C13[13]CH10NO+ 1 209.0789 -1.91 210.0906 C14H12NO+ 1 210.0913 -3.4 211.0939 C13[13]CH12NO+ 1 211.0946 -3.32 212.0969 C12[13]C2H12NO+ 1 212.0975 -2.83 236.0702 C15H10NO2+ 1 236.0706 -1.77 237.0735 C14[13]CH10NO2+ 1 237.0738 -1.27 253.0956 C15H13N2O2+ 1 253.0972 -6.23 254.0804 C15H12NO3+ 1 254.0812 -2.84 255.0862 C14[13]CH12NO3+ 1 255.0851 4.57 256.0822 C14H12N2O3+ 1 256.0842 -8.09 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 180.0797 23728 999 181.0837 5032 211 182.0958 4424 186 183.1 756 31 192.0801 364 15 208.0754 2392 100 209.0785 480 20 210.0906 23376 984 211.0939 4176 175 212.0969 468 19 236.0702 2932 123 237.0735 656 27 253.0956 592 24 254.0804 10224 430 255.0862 1416 59 256.0822 300 12 //