MassBank Record: EA019412



 Carbamazepine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019412
RECORD_TITLE: Carbamazepine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-0006-0900000000-8a4709b0e827021ff3f9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0541 C7H7+ 1 91.0542 -1.72 116.0492 C8H6N+ 1 116.0495 -2.2 152.0618 C12H8+ 1 152.0621 -1.52 165.0696 C13H9+ 1 165.0699 -1.56 166.0649 C12H8N+ 1 166.0651 -1.6 166.077 C13H10+ 1 166.0777 -4.29 167.0729 C12H9N+ 1 167.073 -0.24 167.0854 C13H11+ 1 167.0855 -1.06 177.0697 C14H9+ 1 177.0699 -1.11 178.0648 C13H8N+ 1 178.0651 -1.83 178.0779 C14H10+ 1 178.0777 1.34 179.0728 C13H9N+ 1 179.073 -0.95 190.0651 C14H8N+ 1 190.0651 -0.14 191.0727 C14H9N+ 1 191.073 -1.1 192.0806 C14H10N+ 1 192.0808 -0.65 193.0884 C14H11N+ 1 193.0886 -0.88 194.0963 C14H12N+ 1 194.0964 -0.44 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 91.0541 2897.5 3 116.0492 6277.5 7 152.0618 9042.6 11 165.0696 40032.9 50 166.0649 2479.1 3 166.077 4676.4 5 167.0729 11438.8 14 167.0854 20563.6 25 177.0697 15875.1 19 178.0648 4529.3 5 178.0779 5556.6 6 179.0728 104851.5 132 190.0651 5553.8 6 191.0727 21418.6 26 192.0806 261232.7 329 193.0884 212620.6 267 194.0963 793165 999 //