MassBank Record: AU228204

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10,11-Dihydro-10-Hydroxycarbazepine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU228204
RECORD_TITLE: 10,11-Dihydro-10-Hydroxycarbazepine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2282

CH$NAME: 10,11-Dihydro-10-Hydroxycarbazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H14N2O2 CH$EXACT_MASS: 254.1055277 CH$SMILES: c1ccc2c(c1)CC(c3ccccc3N2C(=O)N)O CH$IUPAC: InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) CH$LINK: CAS 29331-92-8 CH$LINK: CHEBI 701 CH$LINK: KEGG C07493 CH$LINK: PUBCHEM CID:114709 CH$LINK: INCHIKEY BMPDWHIDQYTSHX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 102704 CH$LINK: COMPTOX DTXSID50865484
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.056 min AC$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 372.1589 MS$FOCUSED_ION: PRECURSOR_M/Z 255.1128 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-0006-0900000000-5a514df875d9b9a753cd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0486 C8H6N+ 1 116.0495 -7.62 152.0608 C12H8+ 2 152.0621 -8.33 165.0687 C13H9+ 2 165.0699 -7.37 166.0728 C12[13]CH9+ 1 166.0738 -5.86 167.0719 C12H9N+ 1 167.073 -6.08 167.0838 C13H11+ 2 167.0855 -10.58 168.0795 C12H10N+ 1 168.0808 -7.82 169.0638 C12H9O+ 1 169.0648 -5.96 176.0605 C14H8+ 2 176.0621 -8.65 177.0679 C14H9+ 2 177.0699 -11.19 178.0645 C13H8N+ 1 178.0651 -3.61 178.0755 C9H10N2O2+ 2 178.0737 10.35 179.0718 C13H9N+ 1 179.073 -6.52 180.0751 C12[13]CH9N+ 1 180.0769 -9.85 190.0639 C14H8N+ 1 190.0651 -6.41 191.0716 C14H9N+ 1 191.073 -7.1 192.0799 C14H10N+ 1 192.0808 -4.6 193.0876 C14H11N+ 1 193.0886 -5.18 194.0956 C14H12N+ 1 194.0964 -4.5 195.0985 C13[13]CH12N+ 1 195.1003 -9.55 196.1022 C12[13]C2H12N+ 1 196.1037 -7.5 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 116.0486 1264 5 152.0608 7840 32 165.0687 17812 74 166.0728 3808 15 167.0719 7196 30 167.0838 7008 29 168.0795 1760 7 169.0638 1320 5 176.0605 2416 10 177.0679 4052 16 178.0645 4104 17 178.0755 2832 11 179.0718 44192 185 180.0751 7220 30 190.0639 4868 20 191.0716 13528 56 192.0799 59528 249 193.0876 110016 460 194.0956 238480 999 195.0985 31744 132 196.1022 2928 12 //