MassBank Record: EA019406



 Carbamazepine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019406
RECORD_TITLE: Carbamazepine; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0006-0900000000-f27fb9d17b228cc328b8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0541 C7H7+ 1 91.0542 -1.5 116.0495 C8H6N+ 1 116.0495 -0.13 117.0575 C8H7N+ 1 117.0573 1.45 152.0614 C12H8+ 1 152.0621 -4.29 165.0698 C13H9+ 1 165.0699 -0.46 166.0775 C13H10+ 1 166.0777 -1.09 167.0726 C12H9N+ 1 167.073 -1.86 167.0854 C13H11+ 1 167.0855 -0.52 176.0625 C14H8+ 1 176.0621 2.38 177.0695 C14H9+ 1 177.0699 -1.9 178.0777 C14H10+ 1 178.0777 0.16 179.0727 C13H9N+ 1 179.073 -1.23 190.0651 C14H8N+ 1 190.0651 0.08 191.0731 C14H9N+ 1 191.073 0.99 192.0807 C14H10N+ 1 192.0808 -0.55 193.0883 C14H11N+ 1 193.0886 -1.3 194.0962 C14H12N+ 1 194.0964 -1.06 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 91.0541 8002.5 5 116.0495 14477.9 10 117.0575 6025.6 4 152.0614 19995.5 14 165.0698 73657.1 54 166.0775 6218.2 4 167.0726 21045.5 15 167.0854 45833 34 176.0625 4577.5 3 177.0695 24197.4 17 178.0777 9992.4 7 179.0727 168957.5 125 190.0651 14454.5 10 191.0731 36650.6 27 192.0807 461339.2 342 193.0883 378619.3 281 194.0962 1345124.5 999 //