MassBank Record: AU203804

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Carbamazepine-10,11-epoxide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU203804
RECORD_TITLE: Carbamazepine-10,11-epoxide; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 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$FOCUSED_ION: BASE_PEAK 253.097 MS$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$SPLASH: splash10-001i-0900000000-7ae96bba0545f7a49d65 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 153.0674 C7H9N2O2+ 2 153.0659 10.25 167.0722 C12H9N+ 1 167.073 -4.41 168.0754 C7H10N3O2+ 2 168.0768 -7.96 180.0801 C13H10N+ 1 180.0808 -3.81 181.0829 C12[13]CH10N+ 1 181.084 -6.07 182.0953 C13H12N+ 1 182.0964 -6.25 183.0988 C8H13N3O2+ 1 183.1002 -7.92 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 153.0674 6388 5 167.0722 79664 72 168.0754 9884 8 180.0801 1099960 999 181.0829 116068 105 182.0953 90312 82 183.0988 9468 8 //