MassBank Record: AU203803

Home Search Record Index Data Privacy Imprint


Carbamazepine-10,11-epoxide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU203803
RECORD_TITLE: Carbamazepine-10,11-epoxide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.05
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 2038

CH$NAME: Carbamazepine-10,11-epoxide CH$NAME: Carbamazepine epoxide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H12N2O2 CH$EXACT_MASS: 252.0898776 CH$SMILES: NC(=O)N1C2=C(C=CC=C2)C2OC2C2=C1C=CC=C2 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) CH$LINK: CAS 36507-30-9 CH$LINK: CHEBI 3388 CH$LINK: KEGG C07496 CH$LINK: PUBCHEM CID:2555 CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2458 CH$LINK: COMPTOX DTXSID60891456
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 5.9 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$FOCUSED_ION: BASE_PEAK 253.0971 MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972 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$SPLASH: splash10-001i-0900000000-5f960cbf9a2cc6167270 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 165.0685 C13H9+ 2 165.0699 -8.09 167.0718 C12H9N+ 1 167.073 -6.96 168.0756 C7H10N3O2+ 2 168.0768 -6.91 179.0716 C13H9N+ 1 179.073 -7.48 180.0802 C13H10N+ 1 180.0808 -3.23 181.0829 C12[13]CH10N+ 1 181.084 -6.07 182.0958 C13H12N+ 1 182.0964 -3.63 183.0988 C8H13N3O2+ 1 183.1002 -7.85 192.0799 C14H10N+ 1 192.0808 -4.33 208.0748 C14H10NO+ 1 208.0757 -4.3 210.0911 C14H12NO+ 1 210.0913 -1.15 211.0943 C13[13]CH12NO+ 1 211.0946 -1.42 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 165.0685 6428 8 167.0718 25400 32 168.0756 4068 5 179.0716 4676 6 180.0802 773916 999 181.0829 112240 144 182.0958 240648 310 183.0988 23340 30 192.0799 4148 5 208.0748 5120 6 210.0911 101192 130 211.0943 12824 16 //