MassBank Record: EA019407



 Carbamazepine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019407
RECORD_TITLE: Carbamazepine; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0006-0900000000-63c554c485fd1d117082 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0541 C7H7+ 1 91.0542 -1.06 116.0493 C8H6N+ 1 116.0495 -1.25 117.0573 C8H7N+ 1 117.0573 -0.35 151.0544 C12H7+ 1 151.0542 1.08 152.0619 C12H8+ 1 152.0621 -1.26 165.0697 C13H9+ 1 165.0699 -0.95 166.0649 C12H8N+ 1 166.0651 -1.48 166.0776 C13H10+ 1 166.0777 -0.85 167.0729 C12H9N+ 1 167.073 -0.36 176.0615 C14H8+ 1 176.0621 -2.91 177.058 C13H7N+ 1 177.0573 3.67 178.0655 C13H8N+ 1 178.0651 2.16 179.0728 C13H9N+ 1 179.073 -1.06 190.0653 C14H8N+ 1 190.0651 0.76 191.0727 C14H9N+ 1 191.073 -1.26 192.0806 C14H10N+ 1 192.0808 -0.65 193.0884 C14H11N+ 1 193.0886 -1.14 194.0962 C14H12N+ 1 194.0964 -1.37 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 91.0541 17538.3 26 116.0493 19191.5 28 117.0573 16692 25 151.0544 5097.5 7 152.0619 59028 89 165.0697 167969.6 253 166.0649 13287.8 20 166.0776 14977.2 22 167.0729 62148.5 93 176.0615 12137.5 18 177.058 14683 22 178.0655 25545.9 38 179.0728 356704.2 538 190.0653 31415.4 47 191.0727 118600.3 179 192.0806 316710.8 478 193.0884 661738.7 999 194.0962 594662.6 897 //