MassBank Record: EA019413



 Carbamazepine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019413
RECORD_TITLE: Carbamazepine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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$LINK: CHEMSPIDER 2457 CH$LINK: COMPTOX DTXSID4022731
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 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: splash10-0006-0900000000-1df850c9bb30bdd7c2e8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0541 C7H7+ 1 91.0542 -1.17 116.0494 C8H6N+ 1 116.0495 -0.91 117.0572 C8H7N+ 1 117.0573 -0.86 151.054 C12H7+ 1 151.0542 -1.43 152.0618 C12H8+ 1 152.0621 -1.59 165.0696 C13H9+ 1 165.0699 -1.43 166.0648 C12H8N+ 1 166.0651 -1.9 166.0773 C13H10+ 1 166.0777 -2.36 167.0727 C12H9N+ 1 167.073 -1.56 167.0853 C13H11+ 1 167.0855 -1.42 176.0618 C14H8+ 1 176.0621 -1.66 177.0567 C13H7N+ 1 177.0573 -3.28 177.0696 C14H9+ 1 177.0699 -1.39 178.0648 C13H8N+ 1 178.0651 -1.83 178.0774 C14H10+ 1 178.0777 -1.69 179.0727 C13H9N+ 1 179.073 -1.18 190.0649 C14H8N+ 1 190.0651 -1.35 191.0727 C14H9N+ 1 191.073 -1.26 192.0805 C14H10N+ 1 192.0808 -1.28 193.0884 C14H11N+ 1 193.0886 -0.94 194.0962 C14H12N+ 1 194.0964 -1.06 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 91.0541 9931.1 27 116.0494 11061.5 31 117.0572 8383.6 23 151.054 3027.3 8 152.0618 26531.5 74 165.0696 91064.4 256 166.0648 7764.5 21 166.0773 6860.1 19 167.0727 27950.8 78 167.0853 19216.8 54 176.0618 8110.2 22 177.0567 6373.3 17 177.0696 9928 27 178.0648 12167.6 34 178.0774 8101.9 22 179.0727 176862.2 497 190.0649 12797.3 35 191.0727 67330.8 189 192.0805 165794.3 466 193.0884 355283.8 999 194.0962 312434.4 878 //

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