MassBank Record: AU112005



 Carbamazepine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU112005
RECORD_TITLE: Carbamazepine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 237.1023 MS$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$SPLASH: splash10-0006-0900000000-a6992953eac16c120e74 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0566 C8H7N+ 1 117.0573 -5.64 139.0534 C11H7+ 1 139.0542 -6.06 140.0499 C10H6N+ 1 140.0495 3.15 150.0455 C12H6+ 1 150.0464 -5.68 151.0539 C12H7+ 1 151.0542 -2.2 152.0614 C12H8+ 1 152.0621 -4.03 153.0647 C11[13]CH8+ 1 153.066 -8.31 163.0532 C13H7+ 1 163.0542 -6.05 164.0613 C13H8+ 1 164.0621 -4.51 165.0693 C13H9+ 1 165.0699 -3.22 166.0724 C12[13]CH9+ 1 166.0738 -8.11 167.0724 C12H9N+ 1 167.073 -3.15 168.0768 C11[13]CH9N+ 1 168.0769 -0.61 169.0641 C12H9O+ 1 169.0648 -3.99 176.0615 C14H8+ 1 176.0621 -3.06 177.057 C13H7N+ 1 177.0573 -1.59 178.0645 C13H8N+ 1 178.0651 -3.24 179.0724 C13H9N+ 1 179.073 -3.07 180.0758 C12[13]CH9N+ 1 180.0769 -5.88 190.0648 C14H8N+ 1 190.0651 -1.89 191.0728 C14H9N+ 1 191.073 -0.98 192.0803 C14H10N+ 1 192.0808 -2.3 193.088 C14H11N+ 1 193.0886 -3.33 194.0946 C14H12N+ 1 194.0964 -9.4 195.099 C13[13]CH12N+ 1 195.1003 -6.59 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 117.0566 1516 8 139.0534 1992 11 140.0499 1332 7 150.0455 996 5 151.0539 2704 15 152.0614 21120 119 153.0647 2044 11 163.0532 1580 8 164.0613 4064 23 165.0693 77152 437 166.0724 7248 41 167.0724 26968 152 168.0768 2900 16 169.0641 2232 12 176.0615 3228 18 177.057 6196 35 178.0645 26072 147 179.0724 76048 431 180.0758 6436 36 190.0648 15636 88 191.0728 60536 343 192.0803 110584 627 193.088 176100 999 194.0946 45380 257 195.099 4340 24 //

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