MassBank Record: EA019403



 Carbamazepine; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019403
RECORD_TITLE: Carbamazepine; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 194

CH$NAME: Carbamazepine CH$NAME: 5H-Dibenz[b,f]azepine-5-carboxamide CH$NAME: 11-benzo[b][1]benzazepinecarboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H12N2O CH$EXACT_MASS: 236.0950 CH$SMILES: N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O CH$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: KEGG C06868 CH$LINK: PUBCHEM CID:2554 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2457
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 237.1026 MS$FOCUSED_ION: PRECURSOR_M/Z 237.1022 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-000i-0490000000-4484ac1671912bc60ba9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 191.0733 C14H9N+ 1 191.073 1.62 192.0807 C14H10N+ 1 192.0808 -0.19 194.0964 C14H12N+ 1 194.0964 -0.24 220.0751 C15H10NO+ 1 220.0757 -2.68 237.1022 C15H13N2O+ 1 237.1022 -0.21 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 191.0733 5700.7 2 192.0807 149410.8 67 194.0964 1080424.6 490 220.0751 35626.3 16 237.1022 2199220.5 999 //