MassBank Record: AU112004



 Carbamazepine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU112004
RECORD_TITLE: Carbamazepine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: , Nikiforos Alygizakis, Anna Bletsou, 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 1120

CH$NAME: Carbamazepine CH$NAME: benzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H12N2O CH$EXACT_MASS: 236.0949630 CH$SMILES: c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) CH$LINK: CAS 298-46-4 CH$LINK: CHEBI 3387 CH$LINK: KEGG C06868 CH$LINK: PUBCHEM CID:2554 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2457 CH$LINK: COMPTOX DTXSID4022731
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 7.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 237.1019 MS$FOCUSED_ION: PRECURSOR_M/Z 237.1022 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 2.0.2
PK$SPLASH: splash10-0006-0900000000-484ce005b4ae5d01fc2a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.057 C8H7N+ 1 117.0573 -2.97 151.0536 C12H7+ 1 151.0542 -4.27 165.0694 C13H9+ 1 165.0699 -2.68 166.0737 C12[13]CH9+ 1 166.0738 -0.33 167.0728 C12H9N+ 1 167.073 -1.07 167.0833 C13H11+ 1 167.0855 -13.22 168.0785 C11[13]CH9N+ 1 168.0769 9.87 176.0621 C14H8+ 1 176.0621 0.1 177.0685 C14H9+ 1 177.0699 -7.95 178.0648 C13H8N+ 1 178.0651 -1.97 179.0726 C13H9N+ 1 179.073 -1.97 180.0759 C12[13]CH9N+ 1 180.0769 -5.13 190.065 C14H8N+ 1 190.0651 -0.84 191.0727 C14H9N+ 1 191.073 -1.18 192.0804 C14H10N+ 1 192.0808 -1.86 193.0882 C14H11N+ 1 193.0886 -2.06 194.0958 C14H12N+ 1 194.0964 -3.35 195.1030 C14H13N+ 2 195.1043 -6.66 196.1022 C12[13]C2H12N+ 1 196.1037 -7.57 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 117.057 1156 6 151.0536 1076 5 165.0694 37400 202 166.0737 5360 28 167.0728 9512 51 167.0833 5040 27 168.0785 1412 7 176.0621 2312 12 177.0685 3836 20 178.0648 5996 32 179.0726 71500 386 180.0759 7068 38 190.065 6036 32 191.0727 27372 147 192.0804 90700 490 193.0882 181000 978 194.0958 184776 999 195.103 19484 105 196.1022 1132 6 //

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